SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1-d7b6d9eb/inputs/seq.fa: 1 curr_seq: _GCUUUACCUGGUCACCAUGUGAUGU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GCUUUACCUGGUCACCAUGUGAUGU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 25 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 130 n_atoms_counter: 130 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((.((((.(((...))).)))).))_ nucl1: 10, chain1: 0, <---> nucl2: 14, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 15, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 16, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 16 nucl1: 6, chain1: 0, <---> nucl2: 18, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 18 nucl1: 5, chain1: 0, <---> nucl2: 19, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 19 nucl1: 4, chain1: 0, <---> nucl2: 20, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 20 nucl1: 3, chain1: 0, <---> nucl2: 21, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 21 nucl1: 1, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 25.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 103.057388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 103.057388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.847455 (E_RNA) where: Base-Base interactions energy: -0.895 where: short stacking energy: -0.895 Base-Backbone interact. energy: -0.000 local terms energy: -92.951928 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 196.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -251.897585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.897585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.261575 (E_RNA) where: Base-Base interactions energy: -177.147 where: short stacking energy: -72.499 Base-Backbone interact. energy: -0.022 local terms energy: -75.093174 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -19.593 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -209.980137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.980137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.386369 (E_RNA) where: Base-Base interactions energy: -138.618 where: short stacking energy: -52.970 Base-Backbone interact. energy: -0.134 local terms energy: -73.634036 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -2.598 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 2.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -227.439896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.439896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916458 (E_RNA) where: Base-Base interactions energy: -158.549 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.311 local terms energy: -72.056280 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 3.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -247.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.790569 (E_RNA) where: Base-Base interactions energy: -168.884 where: short stacking energy: -58.135 Base-Backbone interact. energy: -0.843 local terms energy: -78.063563 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -191.046371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.938265 (E_RNA) where: Base-Base interactions energy: -126.976 where: short stacking energy: -46.579 Base-Backbone interact. energy: -0.874 local terms energy: -66.088588 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -9.565 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -195.159606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.159606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.929710 (E_RNA) where: Base-Base interactions energy: -131.548 where: short stacking energy: -58.151 Base-Backbone interact. energy: -0.136 local terms energy: -67.245853 where: bonds (distance) C4'-P energy: -11.804 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -215.128207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.128207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.010345 (E_RNA) where: Base-Base interactions energy: -150.013 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.120 local terms energy: -65.877281 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -17.617 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -138.722890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.722890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.784653 (E_RNA) where: Base-Base interactions energy: -85.506 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.407 local terms energy: -58.871349 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -9.173 Dist. restrs. and SS energy: 6.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -170.928890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.928890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.706139 (E_RNA) where: Base-Base interactions energy: -108.582 where: short stacking energy: -42.320 Base-Backbone interact. energy: 0.672 local terms energy: -67.796682 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -11.576 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 4.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -195.975474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.975474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.732854 (E_RNA) where: Base-Base interactions energy: -135.300 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.607 local terms energy: -63.825985 where: bonds (distance) C4'-P energy: -9.522 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -12.081 Dist. restrs. and SS energy: 3.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -297.607243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.607243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.681016 (E_RNA) where: Base-Base interactions energy: -204.656 where: short stacking energy: -91.186 Base-Backbone interact. energy: -0.117 local terms energy: -92.908730 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -235.351658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.351658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.118170 (E_RNA) where: Base-Base interactions energy: -164.827 where: short stacking energy: -65.769 Base-Backbone interact. energy: -0.621 local terms energy: -71.670721 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -217.198390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.198390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.023273 (E_RNA) where: Base-Base interactions energy: -143.434 where: short stacking energy: -57.240 Base-Backbone interact. energy: -0.171 local terms energy: -77.418094 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -247.369664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.369664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.019035 (E_RNA) where: Base-Base interactions energy: -164.517 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.048 local terms energy: -84.454135 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -16.453 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -243.177774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.177774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.166998 (E_RNA) where: Base-Base interactions energy: -157.675 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.080 local terms energy: -86.411780 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -265.236131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.236131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.817135 (E_RNA) where: Base-Base interactions energy: -186.911 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.515 local terms energy: -78.391023 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -10.615 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -238.212657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.212657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.610314 (E_RNA) where: Base-Base interactions energy: -165.283 where: short stacking energy: -63.455 Base-Backbone interact. energy: -0.005 local terms energy: -74.322594 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -17.316 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -161.057879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.057879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.678523 (E_RNA) where: Base-Base interactions energy: -106.051 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.215 local terms energy: -57.412177 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -7.864 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 2.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -121.754076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.754076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.662685 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -34.073 Base-Backbone interact. energy: 0.144 local terms energy: -68.187532 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 14.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -209.482864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.482864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.181432 (E_RNA) where: Base-Base interactions energy: -132.876 where: short stacking energy: -62.233 Base-Backbone interact. energy: -0.292 local terms energy: -82.013673 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 5.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -293.767898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.767898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.085407 (E_RNA) where: Base-Base interactions energy: -202.416 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.004 local terms energy: -91.665747 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -255.109818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.109818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.185641 (E_RNA) where: Base-Base interactions energy: -173.725 where: short stacking energy: -68.929 Base-Backbone interact. energy: -0.245 local terms energy: -81.215516 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -218.933170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.933170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.897161 (E_RNA) where: Base-Base interactions energy: -145.699 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.692 local terms energy: -75.506069 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -10.991 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -265.432008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.432008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.593966 (E_RNA) where: Base-Base interactions energy: -180.057 where: short stacking energy: -69.890 Base-Backbone interact. energy: -0.016 local terms energy: -85.521041 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -261.283006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.283006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.740783 (E_RNA) where: Base-Base interactions energy: -174.143 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.387 local terms energy: -87.210462 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -243.629176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.629176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.755156 (E_RNA) where: Base-Base interactions energy: -166.327 where: short stacking energy: -64.912 Base-Backbone interact. energy: -0.007 local terms energy: -80.421387 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -272.533614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.533614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.713115 (E_RNA) where: Base-Base interactions energy: -187.329 where: short stacking energy: -77.307 Base-Backbone interact. energy: 0.225 local terms energy: -85.608572 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -190.511430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.511430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.963726 (E_RNA) where: Base-Base interactions energy: -123.519 where: short stacking energy: -48.790 Base-Backbone interact. energy: -1.554 local terms energy: -69.891097 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -209.633351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.633351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.263187 (E_RNA) where: Base-Base interactions energy: -147.003 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.048 local terms energy: -67.212628 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 4.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -160.581402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.581402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.381484 (E_RNA) where: Base-Base interactions energy: -123.956 where: short stacking energy: -42.482 Base-Backbone interact. energy: 1.629 local terms energy: -50.054406 where: bonds (distance) C4'-P energy: -9.101 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 11.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -295.793907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.793907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.881052 (E_RNA) where: Base-Base interactions energy: -204.053 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.996 local terms energy: -90.832117 where: bonds (distance) C4'-P energy: -16.830 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -23.231 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -262.739007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.739007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.844128 (E_RNA) where: Base-Base interactions energy: -190.399 where: short stacking energy: -70.682 Base-Backbone interact. energy: 1.158 local terms energy: -73.602755 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -217.427850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.427850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.218268 (E_RNA) where: Base-Base interactions energy: -145.490 where: short stacking energy: -50.949 Base-Backbone interact. energy: 0.736 local terms energy: -76.464676 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 3.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -286.575760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.575760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.609845 (E_RNA) where: Base-Base interactions energy: -195.727 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.506 local terms energy: -90.376903 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -279.979932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.979932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.171428 (E_RNA) where: Base-Base interactions energy: -192.327 where: short stacking energy: -77.443 Base-Backbone interact. energy: -0.878 local terms energy: -86.967026 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -15.331 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -285.519679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.519679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.757066 (E_RNA) where: Base-Base interactions energy: -196.557 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.194 local terms energy: -89.006057 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.375 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -272.782303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.782303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.232663 (E_RNA) where: Base-Base interactions energy: -189.997 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.068 local terms energy: -83.168191 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -215.675487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.675487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.401048 (E_RNA) where: Base-Base interactions energy: -145.601 where: short stacking energy: -57.978 Base-Backbone interact. energy: -0.001 local terms energy: -70.799532 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -6.539 tors. eta vs tors. theta energy: -17.703 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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -185.370334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.370334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.810837 (E_RNA) where: Base-Base interactions energy: -125.578 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.262 local terms energy: -66.970608 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -190.113702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.113702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.849616 (E_RNA) where: Base-Base interactions energy: -139.510 where: short stacking energy: -51.417 Base-Backbone interact. energy: 0.115 local terms energy: -55.454192 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -1.971 tors. eta vs tors. theta energy: -15.148 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -295.628037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.628037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.960204 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -84.307 Base-Backbone interact. energy: -0.014 local terms energy: -93.847300 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -26.403 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -274.756732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.756732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.813412 (E_RNA) where: Base-Base interactions energy: -196.687 where: short stacking energy: -86.473 Base-Backbone interact. energy: 0.160 local terms energy: -78.287163 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -11.050 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -20.817 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -289.554891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.554891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.690486 (E_RNA) where: Base-Base interactions energy: -199.196 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.054 local terms energy: -90.440267 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -24.509 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -215.692422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.692422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.943263 (E_RNA) where: Base-Base interactions energy: -144.705 where: short stacking energy: -56.846 Base-Backbone interact. energy: -0.057 local terms energy: -72.181215 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -12.271 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -283.615113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.615113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.038022 (E_RNA) where: Base-Base interactions energy: -190.883 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.141 local terms energy: -93.014248 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -15.508 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -275.751962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.751962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.935036 (E_RNA) where: Base-Base interactions energy: -187.044 where: short stacking energy: -78.047 Base-Backbone interact. energy: -0.391 local terms energy: -88.500584 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -22.607 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -277.381515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.381515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.827085 (E_RNA) where: Base-Base interactions energy: -198.743 where: short stacking energy: -87.695 Base-Backbone interact. energy: -0.100 local terms energy: -78.983408 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -16.035 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -22.377 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -233.699518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.699518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.153059 (E_RNA) where: Base-Base interactions energy: -156.373 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.103 local terms energy: -77.676627 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -20.941 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -190.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.249925 (E_RNA) where: Base-Base interactions energy: -125.016 where: short stacking energy: -54.857 Base-Backbone interact. energy: -0.086 local terms energy: -70.147755 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 4.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -207.278604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.278604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.507578 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -53.980 Base-Backbone interact. energy: -0.169 local terms energy: -72.066597 where: bonds (distance) C4'-P energy: -16.428 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -13.967 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -299.982045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.982045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.087346 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.112 local terms energy: -92.215304 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -26.530 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -298.404456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.404456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.660158 (E_RNA) where: Base-Base interactions energy: -204.642 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.003 local terms energy: -94.015581 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -290.624163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.624163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.624163 (E_RNA) where: Base-Base interactions energy: -205.180 where: short stacking energy: -89.349 Base-Backbone interact. energy: -0.008 local terms energy: -85.436499 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -12.593 flat angles C4'-P-C4' energy: -17.444 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -289.978494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.978494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.143530 (E_RNA) where: Base-Base interactions energy: -206.860 where: short stacking energy: -87.108 Base-Backbone interact. energy: -0.241 local terms energy: -83.043217 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -9.441 flat angles C4'-P-C4' energy: -18.168 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -209.271157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.271157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.466260 (E_RNA) where: Base-Base interactions energy: -141.128 where: short stacking energy: -53.995 Base-Backbone interact. energy: -0.119 local terms energy: -71.219829 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -15.158 Dist. restrs. and SS energy: 3.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -269.528754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.528754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.536012 (E_RNA) where: Base-Base interactions energy: -191.772 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.082 local terms energy: -77.682715 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -272.060132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.060132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.327762 (E_RNA) where: Base-Base interactions energy: -195.614 where: short stacking energy: -84.245 Base-Backbone interact. energy: 1.014 local terms energy: -77.727579 where: bonds (distance) C4'-P energy: -6.164 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -264.310600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.310600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.484362 (E_RNA) where: Base-Base interactions energy: -181.356 where: short stacking energy: -76.046 Base-Backbone interact. energy: 0.225 local terms energy: -83.353044 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -21.975 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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -224.039048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.039048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.296037 (E_RNA) where: Base-Base interactions energy: -146.381 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.106 local terms energy: -80.808955 where: bonds (distance) C4'-P energy: -13.591 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -17.569 Dist. restrs. and SS energy: 3.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -206.691367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.691367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.264867 (E_RNA) where: Base-Base interactions energy: -145.213 where: short stacking energy: -52.893 Base-Backbone interact. energy: 0.408 local terms energy: -66.460151 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -13.051 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -305.529103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.529103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.846465 (E_RNA) where: Base-Base interactions energy: -211.520 where: short stacking energy: -92.244 Base-Backbone interact. energy: -0.127 local terms energy: -94.200272 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -28.621 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -296.450596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.450596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.487345 (E_RNA) where: Base-Base interactions energy: -208.162 where: short stacking energy: -91.718 Base-Backbone interact. energy: -0.085 local terms energy: -88.240957 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -28.183 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: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -291.313199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.313199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.636715 (E_RNA) where: Base-Base interactions energy: -202.238 where: short stacking energy: -89.290 Base-Backbone interact. energy: -0.003 local terms energy: -89.395984 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -283.195605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.195605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.230882 (E_RNA) where: Base-Base interactions energy: -199.064 where: short stacking energy: -82.204 Base-Backbone interact. energy: -0.056 local terms energy: -84.111363 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -281.715462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.715462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.930516 (E_RNA) where: Base-Base interactions energy: -194.282 where: short stacking energy: -81.971 Base-Backbone interact. energy: 0.318 local terms energy: -87.966871 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -11.615 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -213.810916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.810916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.748891 (E_RNA) where: Base-Base interactions energy: -152.177 where: short stacking energy: -51.264 Base-Backbone interact. energy: 0.758 local terms energy: -63.329465 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -13.079 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -281.452436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.452436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.485538 (E_RNA) where: Base-Base interactions energy: -192.397 where: short stacking energy: -85.346 Base-Backbone interact. energy: -0.101 local terms energy: -88.987743 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -26.747 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -268.548468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.548468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.292462 (E_RNA) where: Base-Base interactions energy: -183.071 where: short stacking energy: -79.059 Base-Backbone interact. energy: -0.106 local terms energy: -86.115453 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -24.592 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -256.226440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.226440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.443703 (E_RNA) where: Base-Base interactions energy: -179.992 where: short stacking energy: -72.215 Base-Backbone interact. energy: 2.906 local terms energy: -79.358412 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -12.566 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -203.505333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.505333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.368369 (E_RNA) where: Base-Base interactions energy: -141.895 where: short stacking energy: -65.500 Base-Backbone interact. energy: -0.120 local terms energy: -63.353452 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -2.692 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -304.870389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.870389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.914060 (E_RNA) where: Base-Base interactions energy: -210.092 where: short stacking energy: -93.381 Base-Backbone interact. energy: -0.001 local terms energy: -94.820309 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -294.235551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.235551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.435013 (E_RNA) where: Base-Base interactions energy: -202.920 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.282 local terms energy: -91.233093 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -294.123773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.123773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.305280 (E_RNA) where: Base-Base interactions energy: -203.144 where: short stacking energy: -88.480 Base-Backbone interact. energy: 0.665 local terms energy: -91.826510 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -26.984 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: 4 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -288.035781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.035781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.069451 (E_RNA) where: Base-Base interactions energy: -197.584 where: short stacking energy: -85.142 Base-Backbone interact. energy: -0.010 local terms energy: -90.475677 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -277.276874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.276874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.759936 (E_RNA) where: Base-Base interactions energy: -191.408 where: short stacking energy: -79.719 Base-Backbone interact. energy: 0.509 local terms energy: -86.861566 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -11.290 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -281.516634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.516634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.620692 (E_RNA) where: Base-Base interactions energy: -192.339 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.028 local terms energy: -89.253335 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -203.889781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.889781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.829199 (E_RNA) where: Base-Base interactions energy: -134.941 where: short stacking energy: -46.464 Base-Backbone interact. energy: -0.140 local terms energy: -71.748483 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -277.689476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.689476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.951304 (E_RNA) where: Base-Base interactions energy: -188.606 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.046 local terms energy: -89.298906 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -26.703 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -263.727554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.727554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.873753 (E_RNA) where: Base-Base interactions energy: -180.628 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.329 local terms energy: -82.916525 where: bonds (distance) C4'-P energy: -15.335 bonds (distance) P-C4' energy: -11.603 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -25.157 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -260.332953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.332953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.660219 (E_RNA) where: Base-Base interactions energy: -185.563 where: short stacking energy: -73.732 Base-Backbone interact. energy: -0.534 local terms energy: -74.563806 where: bonds (distance) C4'-P energy: -13.290 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -13.068 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -301.947590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.947590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.119309 (E_RNA) where: Base-Base interactions energy: -209.638 where: short stacking energy: -91.605 Base-Backbone interact. energy: -0.002 local terms energy: -92.479768 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -29.425 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -302.492263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.492263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.906471 (E_RNA) where: Base-Base interactions energy: -211.547 where: short stacking energy: -89.062 Base-Backbone interact. energy: -0.007 local terms energy: -91.352324 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -297.571495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.571495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.708528 (E_RNA) where: Base-Base interactions energy: -204.168 where: short stacking energy: -89.582 Base-Backbone interact. energy: -0.005 local terms energy: -93.535510 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -292.161666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.161666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.332169 (E_RNA) where: Base-Base interactions energy: -204.786 where: short stacking energy: -88.790 Base-Backbone interact. energy: -0.107 local terms energy: -87.439761 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -26.236 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -282.916077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.916077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.079544 (E_RNA) where: Base-Base interactions energy: -197.609 where: short stacking energy: -87.569 Base-Backbone interact. energy: -0.721 local terms energy: -84.749061 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -278.659725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.659725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.753076 (E_RNA) where: Base-Base interactions energy: -203.632 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.004 local terms energy: -75.116698 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -24.279 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -282.258755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.258755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.625116 (E_RNA) where: Base-Base interactions energy: -192.561 where: short stacking energy: -83.618 Base-Backbone interact. energy: -0.003 local terms energy: -90.061609 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -199.864400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.864400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.472834 (E_RNA) where: Base-Base interactions energy: -132.527 where: short stacking energy: -48.253 Base-Backbone interact. energy: -0.028 local terms energy: -69.917616 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -262.097411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.097411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.578235 (E_RNA) where: Base-Base interactions energy: -176.168 where: short stacking energy: -75.767 Base-Backbone interact. energy: -0.004 local terms energy: -86.406298 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -24.400 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -228.750541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.750541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.439408 (E_RNA) where: Base-Base interactions energy: -153.028 where: short stacking energy: -66.787 Base-Backbone interact. energy: -0.114 local terms energy: -79.297954 where: bonds (distance) C4'-P energy: -12.281 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -303.483625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.483625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.592634 (E_RNA) where: Base-Base interactions energy: -208.642 where: short stacking energy: -92.486 Base-Backbone interact. energy: -0.000 local terms energy: -94.950217 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -295.077413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.077413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.283278 (E_RNA) where: Base-Base interactions energy: -205.416 where: short stacking energy: -86.721 Base-Backbone interact. energy: -0.004 local terms energy: -89.863416 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -26.267 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -288.451740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.451740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.496269 (E_RNA) where: Base-Base interactions energy: -205.264 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.002 local terms energy: -83.229752 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -24.322 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -296.786516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.786516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.877092 (E_RNA) where: Base-Base interactions energy: -206.307 where: short stacking energy: -89.592 Base-Backbone interact. energy: -0.800 local terms energy: -89.770183 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -24.030 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -284.418972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.418972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.724211 (E_RNA) where: Base-Base interactions energy: -194.097 where: short stacking energy: -79.202 Base-Backbone interact. energy: -0.006 local terms energy: -90.621294 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -279.681603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.681603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.799770 (E_RNA) where: Base-Base interactions energy: -193.132 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.310 local terms energy: -86.357117 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -12.848 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -25.569 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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -275.716729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.716729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.044071 (E_RNA) where: Base-Base interactions energy: -191.375 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.058 local terms energy: -84.610765 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -26.147 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -275.390054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.390054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.538503 (E_RNA) where: Base-Base interactions energy: -194.154 where: short stacking energy: -77.382 Base-Backbone interact. energy: -0.038 local terms energy: -81.346827 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -24.638 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -212.809140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.809140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.736047 (E_RNA) where: Base-Base interactions energy: -148.748 where: short stacking energy: -68.520 Base-Backbone interact. energy: 0.440 local terms energy: -67.427934 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -2.074 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -259.615412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.615412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.765908 (E_RNA) where: Base-Base interactions energy: -183.186 where: short stacking energy: -78.799 Base-Backbone interact. energy: 0.621 local terms energy: -77.200576 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -14.521 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -19.511 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -304.081465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.081465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.285783 (E_RNA) where: Base-Base interactions energy: -207.334 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.024 local terms energy: -96.928550 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -27.098 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: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -304.135501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.135501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.467475 (E_RNA) where: Base-Base interactions energy: -209.117 where: short stacking energy: -91.349 Base-Backbone interact. energy: -0.000 local terms energy: -95.350510 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -28.404 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: 3, replica: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -290.178522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.178522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.178522 (E_RNA) where: Base-Base interactions energy: -202.684 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.625 local terms energy: -86.869840 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -24.878 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: 12 Temperature: 1.050000 Total energy: -296.999873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.999873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.089549 (E_RNA) where: Base-Base interactions energy: -202.050 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.260 local terms energy: -94.779466 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -27.931 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: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -282.425247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.425247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.478142 (E_RNA) where: Base-Base interactions energy: -201.022 where: short stacking energy: -88.369 Base-Backbone interact. energy: -0.137 local terms energy: -81.319262 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -28.649 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: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -282.213798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.213798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.327723 (E_RNA) where: Base-Base interactions energy: -203.802 where: short stacking energy: -87.909 Base-Backbone interact. energy: -0.624 local terms energy: -77.901472 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -4.758 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -281.988440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.988440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.988440 (E_RNA) where: Base-Base interactions energy: -197.625 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.040 local terms energy: -84.324033 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -27.227 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -275.393250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.393250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.546441 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -81.572 Base-Backbone interact. energy: -0.015 local terms energy: -80.032429 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -26.771 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: 12 Temperature: 1.300000 Total energy: -205.266465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.266465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.651166 (E_RNA) where: Base-Base interactions energy: -132.703 where: short stacking energy: -55.762 Base-Backbone interact. energy: -0.137 local terms energy: -73.810730 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -16.457 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -258.632259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.632259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.134351 (E_RNA) where: Base-Base interactions energy: -183.038 where: short stacking energy: -73.126 Base-Backbone interact. energy: -0.351 local terms energy: -75.745165 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -25.627 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -303.341615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.341615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.645943 (E_RNA) where: Base-Base interactions energy: -209.153 where: short stacking energy: -95.480 Base-Backbone interact. energy: -0.036 local terms energy: -94.457075 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -29.841 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: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -297.440023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.440023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.483720 (E_RNA) where: Base-Base interactions energy: -204.749 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.030 local terms energy: -92.704914 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -299.508918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.508918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.818082 (E_RNA) where: Base-Base interactions energy: -207.936 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.001 local terms energy: -91.881444 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -28.447 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -289.267024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.267024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.506227 (E_RNA) where: Base-Base interactions energy: -202.093 where: short stacking energy: -85.756 Base-Backbone interact. energy: 0.009 local terms energy: -87.422376 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -28.087 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: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -283.699314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.699314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.851575 (E_RNA) where: Base-Base interactions energy: -196.068 where: short stacking energy: -89.081 Base-Backbone interact. energy: -0.001 local terms energy: -87.783381 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -26.608 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -282.735426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.735426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.859342 (E_RNA) where: Base-Base interactions energy: -187.530 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.013 local terms energy: -95.316900 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -271.036575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.036575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.168318 (E_RNA) where: Base-Base interactions energy: -195.640 where: short stacking energy: -77.839 Base-Backbone interact. energy: -0.004 local terms energy: -75.524188 where: bonds (distance) C4'-P energy: -8.382 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -24.143 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: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -269.770554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.770554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883606 (E_RNA) where: Base-Base interactions energy: -190.960 where: short stacking energy: -78.120 Base-Backbone interact. energy: -0.042 local terms energy: -78.881354 where: bonds (distance) C4'-P energy: -10.144 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -22.592 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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -262.270381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.270381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.885758 (E_RNA) where: Base-Base interactions energy: -180.645 where: short stacking energy: -75.376 Base-Backbone interact. energy: -0.675 local terms energy: -81.565341 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -265.482245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.482245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.611308 (E_RNA) where: Base-Base interactions energy: -188.753 where: short stacking energy: -84.249 Base-Backbone interact. energy: 1.586 local terms energy: -78.444084 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -24.451 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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -304.189859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.189859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.259490 (E_RNA) where: Base-Base interactions energy: -207.567 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.003 local terms energy: -96.689824 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -302.762201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.762201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.824464 (E_RNA) where: Base-Base interactions energy: -214.413 where: short stacking energy: -90.177 Base-Backbone interact. energy: -0.002 local terms energy: -88.409273 where: bonds (distance) C4'-P energy: -13.049 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: -26.826 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -299.141597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.141597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.308796 (E_RNA) where: Base-Base interactions energy: -206.792 where: short stacking energy: -87.774 Base-Backbone interact. energy: -0.038 local terms energy: -92.479055 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -27.159 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -290.580212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.580212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.624099 (E_RNA) where: Base-Base interactions energy: -203.310 where: short stacking energy: -80.268 Base-Backbone interact. energy: -0.255 local terms energy: -87.058656 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -21.948 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -287.142285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.142285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.815377 (E_RNA) where: Base-Base interactions energy: -197.123 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.114 local terms energy: -90.577970 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -26.290 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: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -284.703244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.703244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.805998 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -84.290 Base-Backbone interact. energy: -0.002 local terms energy: -85.388871 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -272.414767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.414767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.292085 (E_RNA) where: Base-Base interactions energy: -183.602 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.701 local terms energy: -88.988709 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -26.067 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: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -279.137356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.137356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.351119 (E_RNA) where: Base-Base interactions energy: -187.497 where: short stacking energy: -84.903 Base-Backbone interact. energy: -0.027 local terms energy: -91.826683 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -23.656 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: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -271.673407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.673407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.909318 (E_RNA) where: Base-Base interactions energy: -187.973 where: short stacking energy: -84.177 Base-Backbone interact. energy: 0.987 local terms energy: -84.923447 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -6.703 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -257.901568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.901568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.192499 (E_RNA) where: Base-Base interactions energy: -180.719 where: short stacking energy: -76.706 Base-Backbone interact. energy: -0.007 local terms energy: -77.466639 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -14.108 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -302.162127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.162127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.195800 (E_RNA) where: Base-Base interactions energy: -208.429 where: short stacking energy: -94.831 Base-Backbone interact. energy: -0.055 local terms energy: -93.712376 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -306.917462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.917462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.019504 (E_RNA) where: Base-Base interactions energy: -212.217 where: short stacking energy: -91.102 Base-Backbone interact. energy: -0.237 local terms energy: -94.564767 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -298.146813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.146813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.224938 (E_RNA) where: Base-Base interactions energy: -206.234 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.001 local terms energy: -91.989949 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -293.328262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.328262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.463898 (E_RNA) where: Base-Base interactions energy: -200.462 where: short stacking energy: -87.495 Base-Backbone interact. energy: 0.085 local terms energy: -93.087558 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -24.722 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -285.162336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.162336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.422656 (E_RNA) where: Base-Base interactions energy: -203.619 where: short stacking energy: -85.591 Base-Backbone interact. energy: -0.001 local terms energy: -81.802887 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -27.445 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: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -278.329566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.329566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.490707 (E_RNA) where: Base-Base interactions energy: -191.979 where: short stacking energy: -78.161 Base-Backbone interact. energy: -0.025 local terms energy: -86.487502 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -283.271717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.271717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.600517 (E_RNA) where: Base-Base interactions energy: -195.188 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.058 local terms energy: -88.354574 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -27.259 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -265.026534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.026534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.175793 (E_RNA) where: Base-Base interactions energy: -190.127 where: short stacking energy: -76.093 Base-Backbone interact. energy: 0.866 local terms energy: -75.915540 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -269.076905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.076905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.429889 (E_RNA) where: Base-Base interactions energy: -195.732 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.002 local terms energy: -73.695238 where: bonds (distance) C4'-P energy: -7.088 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -24.348 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -266.057021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.057021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.057397 (E_RNA) where: Base-Base interactions energy: -188.915 where: short stacking energy: -73.841 Base-Backbone interact. energy: 0.328 local terms energy: -77.471108 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -25.061 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: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -303.500199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.500199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.773886 (E_RNA) where: Base-Base interactions energy: -207.704 where: short stacking energy: -90.305 Base-Backbone interact. energy: -0.074 local terms energy: -95.995303 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -308.727556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.727556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.846483 (E_RNA) where: Base-Base interactions energy: -210.331 where: short stacking energy: -93.706 Base-Backbone interact. energy: -0.003 local terms energy: -98.511988 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -21.259 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -29.373 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: 16 Temperature: 1.000000 Total energy: -299.725140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.725140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.776959 (E_RNA) where: Base-Base interactions energy: -212.609 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.033 local terms energy: -87.134695 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -28.772 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: 16 Temperature: 1.050000 Total energy: -291.240516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.240516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.300623 (E_RNA) where: Base-Base interactions energy: -203.217 where: short stacking energy: -89.463 Base-Backbone interact. energy: 0.234 local terms energy: -88.317034 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -287.274035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.274035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.453724 (E_RNA) where: Base-Base interactions energy: -197.584 where: short stacking energy: -88.601 Base-Backbone interact. energy: -0.078 local terms energy: -89.791350 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -280.660757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.660757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.855955 (E_RNA) where: Base-Base interactions energy: -188.770 where: short stacking energy: -80.557 Base-Backbone interact. energy: -0.630 local terms energy: -91.455536 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -22.692 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -279.102019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.102019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.396370 (E_RNA) where: Base-Base interactions energy: -193.623 where: short stacking energy: -81.915 Base-Backbone interact. energy: 0.572 local terms energy: -86.345457 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -27.197 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -270.562881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.562881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.573329 (E_RNA) where: Base-Base interactions energy: -183.882 where: short stacking energy: -76.876 Base-Backbone interact. energy: -0.095 local terms energy: -86.596252 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -24.682 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: 9, replica: 5 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -279.756631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.756631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.925491 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.293 local terms energy: -87.097881 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -28.453 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: 16 Temperature: 1.350000 Total energy: -261.786744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.786744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.078923 (E_RNA) where: Base-Base interactions energy: -184.833 where: short stacking energy: -80.270 Base-Backbone interact. energy: 0.074 local terms energy: -77.320130 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -21.328 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: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -302.277163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.277163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385727 (E_RNA) where: Base-Base interactions energy: -207.162 where: short stacking energy: -87.199 Base-Backbone interact. energy: 0.406 local terms energy: -95.629208 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -22.894 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: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -298.796962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.796962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.823398 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -86.556 Base-Backbone interact. energy: -0.110 local terms energy: -92.339207 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -290.744268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.744268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.972527 (E_RNA) where: Base-Base interactions energy: -204.966 where: short stacking energy: -86.233 Base-Backbone interact. energy: -0.455 local terms energy: -85.551713 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -26.602 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: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -288.289312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.289312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.322123 (E_RNA) where: Base-Base interactions energy: -199.361 where: short stacking energy: -88.622 Base-Backbone interact. energy: 0.039 local terms energy: -89.000659 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -25.986 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -287.073248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.073248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.244753 (E_RNA) where: Base-Base interactions energy: -204.445 where: short stacking energy: -85.366 Base-Backbone interact. energy: -0.033 local terms energy: -82.766886 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -4.966 tors. eta vs tors. theta energy: -28.165 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: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -274.393671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.393671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.871616 (E_RNA) where: Base-Base interactions energy: -190.894 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.523 local terms energy: -83.454562 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -21.513 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: 7, replica: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -284.749593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.749593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.985950 (E_RNA) where: Base-Base interactions energy: -195.414 where: short stacking energy: -81.467 Base-Backbone interact. energy: -0.347 local terms energy: -89.225120 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -22.895 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -266.862860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.862860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.295144 (E_RNA) where: Base-Base interactions energy: -186.888 where: short stacking energy: -77.203 Base-Backbone interact. energy: 2.986 local terms energy: -83.393245 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -268.808888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.808888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.875727 (E_RNA) where: Base-Base interactions energy: -186.136 where: short stacking energy: -80.065 Base-Backbone interact. energy: -0.111 local terms energy: -82.628571 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -24.679 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -264.242112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.242112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.426601 (E_RNA) where: Base-Base interactions energy: -186.706 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.001 local terms energy: -77.720065 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -7.018 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -304.953529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.953529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.103731 (E_RNA) where: Base-Base interactions energy: -210.210 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.001 local terms energy: -94.892190 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -296.148379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.148379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.283225 (E_RNA) where: Base-Base interactions energy: -203.316 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.024 local terms energy: -92.943075 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -26.920 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: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -293.130774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.130774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.459027 (E_RNA) where: Base-Base interactions energy: -196.895 where: short stacking energy: -78.797 Base-Backbone interact. energy: -0.343 local terms energy: -96.221721 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -293.297006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.297006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.637109 (E_RNA) where: Base-Base interactions energy: -203.834 where: short stacking energy: -90.067 Base-Backbone interact. energy: -0.127 local terms energy: -89.675733 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -290.606810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.606810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.915098 (E_RNA) where: Base-Base interactions energy: -197.646 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.073 local terms energy: -93.195839 where: bonds (distance) C4'-P energy: -20.216 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -283.697487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.697487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.050686 (E_RNA) where: Base-Base interactions energy: -189.898 where: short stacking energy: -80.758 Base-Backbone interact. energy: -0.004 local terms energy: -94.149466 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -27.375 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -287.228060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.228060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.228060 (E_RNA) where: Base-Base interactions energy: -204.980 where: short stacking energy: -88.453 Base-Backbone interact. energy: -0.004 local terms energy: -82.243847 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -271.857529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.857529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.120613 (E_RNA) where: Base-Base interactions energy: -188.424 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.080 local terms energy: -83.616951 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -26.809 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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -279.924373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.924373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.103549 (E_RNA) where: Base-Base interactions energy: -196.484 where: short stacking energy: -89.232 Base-Backbone interact. energy: -0.002 local terms energy: -83.617187 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -26.792 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: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -260.215052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.215052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.456745 (E_RNA) where: Base-Base interactions energy: -177.102 where: short stacking energy: -74.194 Base-Backbone interact. energy: -0.050 local terms energy: -83.304688 where: bonds (distance) C4'-P energy: -17.173 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -302.422641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.422641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.465745 (E_RNA) where: Base-Base interactions energy: -210.002 where: short stacking energy: -90.662 Base-Backbone interact. energy: -0.172 local terms energy: -92.291969 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -26.651 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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -296.962982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.962982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.031662 (E_RNA) where: Base-Base interactions energy: -211.909 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.042 local terms energy: -85.080797 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -296.176586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.176586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.256261 (E_RNA) where: Base-Base interactions energy: -206.477 where: short stacking energy: -93.433 Base-Backbone interact. energy: -0.313 local terms energy: -89.466284 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -293.826497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.826497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.182433 (E_RNA) where: Base-Base interactions energy: -199.296 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.095 local terms energy: -94.792171 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -25.468 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -293.427325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.427325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.763800 (E_RNA) where: Base-Base interactions energy: -200.740 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.286 local terms energy: -92.738202 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -28.302 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -289.437090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.437090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.656831 (E_RNA) where: Base-Base interactions energy: -199.528 where: short stacking energy: -87.104 Base-Backbone interact. energy: -0.001 local terms energy: -90.127945 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -279.771404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.771404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.794892 (E_RNA) where: Base-Base interactions energy: -202.697 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.001 local terms energy: -77.097379 where: bonds (distance) C4'-P energy: -10.620 bonds (distance) P-C4' energy: -10.493 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -26.534 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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -278.614577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.614577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.700736 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.102 local terms energy: -86.495108 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -27.573 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -268.162949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.162949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.336039 (E_RNA) where: Base-Base interactions energy: -189.212 where: short stacking energy: -75.951 Base-Backbone interact. energy: -0.106 local terms energy: -79.017557 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -8.946 tors. eta vs tors. theta energy: -25.433 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: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -213.692396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.692396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.328242 (E_RNA) where: Base-Base interactions energy: -154.976 where: short stacking energy: -61.361 Base-Backbone interact. energy: -0.038 local terms energy: -60.314444 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -20.008 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -303.687002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.687002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.760263 (E_RNA) where: Base-Base interactions energy: -208.050 where: short stacking energy: -89.976 Base-Backbone interact. energy: -0.059 local terms energy: -95.651001 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -24.612 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -297.708670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.708670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.028001 (E_RNA) where: Base-Base interactions energy: -203.816 where: short stacking energy: -91.944 Base-Backbone interact. energy: -0.048 local terms energy: -94.164449 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -28.251 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: 20 Temperature: 1.000000 Total energy: -290.821387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.821387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.273111 (E_RNA) where: Base-Base interactions energy: -200.073 where: short stacking energy: -89.710 Base-Backbone interact. energy: -0.073 local terms energy: -91.126600 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -27.657 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: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -291.828794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.828794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.923224 (E_RNA) where: Base-Base interactions energy: -206.850 where: short stacking energy: -83.677 Base-Backbone interact. energy: -0.001 local terms energy: -85.071752 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -15.579 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -288.453658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.453658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.760531 (E_RNA) where: Base-Base interactions energy: -197.755 where: short stacking energy: -88.818 Base-Backbone interact. energy: -0.020 local terms energy: -90.986142 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -284.580636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.580636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.990331 (E_RNA) where: Base-Base interactions energy: -198.437 where: short stacking energy: -88.282 Base-Backbone interact. energy: -0.002 local terms energy: -86.550761 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -23.491 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -275.416191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.416191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.672925 (E_RNA) where: Base-Base interactions energy: -186.745 where: short stacking energy: -84.000 Base-Backbone interact. energy: 1.282 local terms energy: -90.209954 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -28.253 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: 20 Temperature: 1.250000 Total energy: -274.761442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.761442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.967499 (E_RNA) where: Base-Base interactions energy: -185.117 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.001 local terms energy: -89.849741 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -25.981 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: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -264.716882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.716882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.850435 (E_RNA) where: Base-Base interactions energy: -194.348 where: short stacking energy: -80.057 Base-Backbone interact. energy: 0.141 local terms energy: -70.643241 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -23.709 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: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -253.045525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.045525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.559721 (E_RNA) where: Base-Base interactions energy: -180.329 where: short stacking energy: -74.044 Base-Backbone interact. energy: 1.995 local terms energy: -75.225424 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -24.859 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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -303.571868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.571868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.581877 (E_RNA) where: Base-Base interactions energy: -207.092 where: short stacking energy: -91.553 Base-Backbone interact. energy: -0.080 local terms energy: -96.410002 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -300.771144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.771144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.034259 (E_RNA) where: Base-Base interactions energy: -204.209 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.087 local terms energy: -96.737560 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -296.537562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.537562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.628990 (E_RNA) where: Base-Base interactions energy: -204.395 where: short stacking energy: -87.310 Base-Backbone interact. energy: -0.579 local terms energy: -91.655066 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -30.172 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: 7 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -287.933079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.933079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.982102 (E_RNA) where: Base-Base interactions energy: -193.682 where: short stacking energy: -81.883 Base-Backbone interact. energy: -0.428 local terms energy: -93.871967 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -26.768 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: 6 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -283.409160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.409160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.439372 (E_RNA) where: Base-Base interactions energy: -193.823 where: short stacking energy: -83.787 Base-Backbone interact. energy: -0.063 local terms energy: -89.552559 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -282.743790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.743790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.128094 (E_RNA) where: Base-Base interactions energy: -190.486 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.090 local terms energy: -92.553049 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -279.885194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.885194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.895015 (E_RNA) where: Base-Base interactions energy: -191.989 where: short stacking energy: -78.600 Base-Backbone interact. energy: -0.135 local terms energy: -87.771732 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.778 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -278.248673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.248673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.354914 (E_RNA) where: Base-Base interactions energy: -185.745 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.094 local terms energy: -92.515639 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -25.131 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: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -272.026688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.026688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.235656 (E_RNA) where: Base-Base interactions energy: -192.352 where: short stacking energy: -77.483 Base-Backbone interact. energy: -0.018 local terms energy: -79.865794 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -255.363156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.363156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.923420 (E_RNA) where: Base-Base interactions energy: -179.766 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.088 local terms energy: -76.069594 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -23.057 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: 22 Temperature: 0.900000 Total energy: -299.844200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.844200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.047018 (E_RNA) where: Base-Base interactions energy: -202.023 where: short stacking energy: -91.893 Base-Backbone interact. energy: -0.099 local terms energy: -97.925036 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -28.042 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -300.100987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.100987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.160143 (E_RNA) where: Base-Base interactions energy: -209.040 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.010 local terms energy: -91.109463 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -29.423 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: 7 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -302.259173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.259173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.290483 (E_RNA) where: Base-Base interactions energy: -205.410 where: short stacking energy: -87.352 Base-Backbone interact. energy: -0.076 local terms energy: -96.804924 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -25.543 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: 22 Temperature: 1.050000 Total energy: -297.156224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.156224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.278908 (E_RNA) where: Base-Base interactions energy: -204.842 where: short stacking energy: -86.881 Base-Backbone interact. energy: -0.002 local terms energy: -92.435144 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -290.462921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.462921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.589276 (E_RNA) where: Base-Base interactions energy: -210.025 where: short stacking energy: -89.037 Base-Backbone interact. energy: -0.023 local terms energy: -80.541040 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -277.910070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.910070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.106872 (E_RNA) where: Base-Base interactions energy: -194.269 where: short stacking energy: -81.676 Base-Backbone interact. energy: -0.002 local terms energy: -83.835565 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -23.236 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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -283.822389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.822389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.970229 (E_RNA) where: Base-Base interactions energy: -193.699 where: short stacking energy: -83.858 Base-Backbone interact. energy: -0.177 local terms energy: -90.094561 where: bonds (distance) C4'-P energy: -13.595 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -27.446 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: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -276.687644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.687644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.960928 (E_RNA) where: Base-Base interactions energy: -198.871 where: short stacking energy: -81.463 Base-Backbone interact. energy: 0.407 local terms energy: -78.497290 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -24.174 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: 3 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -275.325582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.325582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.421263 (E_RNA) where: Base-Base interactions energy: -194.175 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.750 local terms energy: -80.496218 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -11.351 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -277.717034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.717034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.276521 (E_RNA) where: Base-Base interactions energy: -196.352 where: short stacking energy: -88.800 Base-Backbone interact. energy: -0.013 local terms energy: -81.911081 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -301.240202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.240202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.321420 (E_RNA) where: Base-Base interactions energy: -211.528 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.118 local terms energy: -89.675761 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -27.665 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: 10 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -300.873885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.873885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.937163 (E_RNA) where: Base-Base interactions energy: -210.777 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.075 local terms energy: -90.084403 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -26.858 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: 7 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -294.460012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.460012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.496041 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -90.933 Base-Backbone interact. energy: -0.321 local terms energy: -87.623055 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -283.684173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.684173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.771260 (E_RNA) where: Base-Base interactions energy: -199.327 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.772 local terms energy: -83.672380 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -25.253 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: 4 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -282.937222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.937222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.626137 (E_RNA) where: Base-Base interactions energy: -189.459 where: short stacking energy: -78.023 Base-Backbone interact. energy: -0.046 local terms energy: -94.121693 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -285.154996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.154996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.414091 (E_RNA) where: Base-Base interactions energy: -205.726 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.103 local terms energy: -79.584820 where: bonds (distance) C4'-P energy: -10.872 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -26.146 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: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -278.559745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.559745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.159194 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -87.545 Base-Backbone interact. energy: 1.427 local terms energy: -88.743137 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -270.760736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.760736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.969625 (E_RNA) where: Base-Base interactions energy: -193.642 where: short stacking energy: -80.630 Base-Backbone interact. energy: -0.019 local terms energy: -77.308777 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -8.634 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -8.748 tors. eta vs tors. theta energy: -25.044 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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -268.788902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.788902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.862145 (E_RNA) where: Base-Base interactions energy: -187.622 where: short stacking energy: -79.320 Base-Backbone interact. energy: -0.030 local terms energy: -81.210315 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -21.663 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -271.441262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.441262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.579418 (E_RNA) where: Base-Base interactions energy: -192.922 where: short stacking energy: -82.286 Base-Backbone interact. energy: -0.060 local terms energy: -78.597068 where: bonds (distance) C4'-P energy: -11.734 bonds (distance) P-C4' energy: -9.377 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -26.677 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: 24 Temperature: 0.900000 Total energy: -300.109554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.109554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.270005 (E_RNA) where: Base-Base interactions energy: -214.285 where: short stacking energy: -89.683 Base-Backbone interact. energy: -0.122 local terms energy: -85.862289 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -27.533 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -301.697017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.697017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.733460 (E_RNA) where: Base-Base interactions energy: -206.829 where: short stacking energy: -89.383 Base-Backbone interact. energy: -0.395 local terms energy: -94.509897 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -293.373526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.373526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.452825 (E_RNA) where: Base-Base interactions energy: -205.354 where: short stacking energy: -83.771 Base-Backbone interact. energy: -0.010 local terms energy: -88.088648 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -23.936 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: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -286.355903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.355903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.623300 (E_RNA) where: Base-Base interactions energy: -197.858 where: short stacking energy: -80.615 Base-Backbone interact. energy: -0.331 local terms energy: -88.433458 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -289.211637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.211637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.752902 (E_RNA) where: Base-Base interactions energy: -194.745 where: short stacking energy: -83.798 Base-Backbone interact. energy: -0.092 local terms energy: -94.916139 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -27.542 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -290.246897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.246897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.415427 (E_RNA) where: Base-Base interactions energy: -205.188 where: short stacking energy: -89.729 Base-Backbone interact. energy: -0.001 local terms energy: -85.225760 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -27.123 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -286.659888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.659888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.719411 (E_RNA) where: Base-Base interactions energy: -204.432 where: short stacking energy: -82.509 Base-Backbone interact. energy: -0.031 local terms energy: -82.256907 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -27.028 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: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -277.346499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.346499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.580875 (E_RNA) where: Base-Base interactions energy: -186.445 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.040 local terms energy: -91.095740 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -26.962 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: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -273.032325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.032325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.274478 (E_RNA) where: Base-Base interactions energy: -188.610 where: short stacking energy: -80.074 Base-Backbone interact. energy: -0.111 local terms energy: -84.552855 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -26.644 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -266.900650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.900650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.515042 (E_RNA) where: Base-Base interactions energy: -183.128 where: short stacking energy: -78.385 Base-Backbone interact. energy: -0.337 local terms energy: -84.049779 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -13.584 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -21.114 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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -305.082486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.082486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.203862 (E_RNA) where: Base-Base interactions energy: -207.607 where: short stacking energy: -91.277 Base-Backbone interact. energy: -0.101 local terms energy: -97.496300 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -28.198 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: 9 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -299.115210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.115210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.215496 (E_RNA) where: Base-Base interactions energy: -198.138 where: short stacking energy: -88.080 Base-Backbone interact. energy: -0.702 local terms energy: -100.376338 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -27.026 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: 25 Temperature: 1.000000 Total energy: -293.826353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.826353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.826353 (E_RNA) where: Base-Base interactions energy: -196.403 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.000 local terms energy: -97.422929 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -27.670 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: 25 Temperature: 1.050000 Total energy: -290.716003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.716003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.901116 (E_RNA) where: Base-Base interactions energy: -199.017 where: short stacking energy: -87.753 Base-Backbone interact. energy: -0.001 local terms energy: -91.882975 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -280.987569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.987569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.123407 (E_RNA) where: Base-Base interactions energy: -190.366 where: short stacking energy: -81.443 Base-Backbone interact. energy: 0.566 local terms energy: -91.323677 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -275.436275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.436275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.704015 (E_RNA) where: Base-Base interactions energy: -194.099 where: short stacking energy: -82.250 Base-Backbone interact. energy: 0.147 local terms energy: -81.751896 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -22.707 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -280.755921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.755921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.895001 (E_RNA) where: Base-Base interactions energy: -194.222 where: short stacking energy: -80.549 Base-Backbone interact. energy: 2.321 local terms energy: -88.993886 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -22.016 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: 25 Temperature: 1.250000 Total energy: -282.349856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.349856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.421105 (E_RNA) where: Base-Base interactions energy: -203.168 where: short stacking energy: -86.748 Base-Backbone interact. energy: 0.890 local terms energy: -80.142763 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -26.146 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: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -271.152460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.152460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.418879 (E_RNA) where: Base-Base interactions energy: -196.585 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.057 local terms energy: -74.777129 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -266.796926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.796926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.074771 (E_RNA) where: Base-Base interactions energy: -176.229 where: short stacking energy: -75.738 Base-Backbone interact. energy: -0.501 local terms energy: -90.345159 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -305.493786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.493786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.523163 (E_RNA) where: Base-Base interactions energy: -212.661 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.575 local terms energy: -92.286888 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -294.649274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.649274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.741741 (E_RNA) where: Base-Base interactions energy: -204.342 where: short stacking energy: -91.427 Base-Backbone interact. energy: -0.000 local terms energy: -90.399020 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -293.395253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.395253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.577084 (E_RNA) where: Base-Base interactions energy: -200.468 where: short stacking energy: -85.071 Base-Backbone interact. energy: -0.405 local terms energy: -92.703584 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -24.655 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: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -294.413185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.413185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.453697 (E_RNA) where: Base-Base interactions energy: -203.356 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.054 local terms energy: -91.043265 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -28.316 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -287.397970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.397970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.029967 (E_RNA) where: Base-Base interactions energy: -201.480 where: short stacking energy: -91.492 Base-Backbone interact. energy: 0.535 local terms energy: -87.085145 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -276.113238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.113238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.732855 (E_RNA) where: Base-Base interactions energy: -192.914 where: short stacking energy: -87.849 Base-Backbone interact. energy: 0.214 local terms energy: -84.032520 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -24.636 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -279.521433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.521433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.755671 (E_RNA) where: Base-Base interactions energy: -188.881 where: short stacking energy: -78.786 Base-Backbone interact. energy: -0.043 local terms energy: -90.832144 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -24.857 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: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -265.885946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.885946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.261769 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -83.885 Base-Backbone interact. energy: -0.042 local terms energy: -79.052291 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -272.266336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.266336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.696552 (E_RNA) where: Base-Base interactions energy: -192.928 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.330 local terms energy: -79.438098 where: bonds (distance) C4'-P energy: -12.110 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -24.664 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -257.263776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.263776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.818922 (E_RNA) where: Base-Base interactions energy: -174.995 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.031 local terms energy: -82.792821 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -298.980137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.980137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.347588 (E_RNA) where: Base-Base interactions energy: -203.135 where: short stacking energy: -88.301 Base-Backbone interact. energy: -0.134 local terms energy: -96.077869 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -23.647 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: 2, replica: 1 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -296.606698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.606698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.737267 (E_RNA) where: Base-Base interactions energy: -199.348 where: short stacking energy: -89.124 Base-Backbone interact. energy: -0.833 local terms energy: -96.556721 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -292.757199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.757199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.114783 (E_RNA) where: Base-Base interactions energy: -199.473 where: short stacking energy: -88.637 Base-Backbone interact. energy: -0.126 local terms energy: -93.516177 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -293.958205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.958205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.004649 (E_RNA) where: Base-Base interactions energy: -203.658 where: short stacking energy: -89.949 Base-Backbone interact. energy: -0.055 local terms energy: -90.292192 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -27.309 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -283.881067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.881067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.052031 (E_RNA) where: Base-Base interactions energy: -195.660 where: short stacking energy: -79.916 Base-Backbone interact. energy: -0.001 local terms energy: -88.390732 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -26.133 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: 27 Temperature: 1.150000 Total energy: -288.240577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.240577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.580722 (E_RNA) where: Base-Base interactions energy: -203.014 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.047 local terms energy: -85.520026 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -275.799327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.799327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.120385 (E_RNA) where: Base-Base interactions energy: -186.282 where: short stacking energy: -80.996 Base-Backbone interact. energy: -0.929 local terms energy: -88.909207 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -11.346 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -272.382736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.382736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.874964 (E_RNA) where: Base-Base interactions energy: -191.045 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.382 local terms energy: -81.447853 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -253.777822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.777822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.223573 (E_RNA) where: Base-Base interactions energy: -172.347 where: short stacking energy: -76.101 Base-Backbone interact. energy: -0.059 local terms energy: -81.817337 where: bonds (distance) C4'-P energy: -16.461 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -13.810 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -229.584701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.584701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.000515 (E_RNA) where: Base-Base interactions energy: -158.913 where: short stacking energy: -64.076 Base-Backbone interact. energy: -0.592 local terms energy: -70.495019 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.277 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -18.800 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: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -301.613161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.613161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.726223 (E_RNA) where: Base-Base interactions energy: -205.156 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.002 local terms energy: -96.568194 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -27.004 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: 9 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -297.459384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.459384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.529821 (E_RNA) where: Base-Base interactions energy: -202.904 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.022 local terms energy: -94.603668 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -25.708 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -293.833861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.833861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.858897 (E_RNA) where: Base-Base interactions energy: -195.806 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.003 local terms energy: -98.050221 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -26.960 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: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -288.114718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.114718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.275550 (E_RNA) where: Base-Base interactions energy: -199.272 where: short stacking energy: -88.059 Base-Backbone interact. energy: -0.007 local terms energy: -88.996230 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.910 tors. eta vs tors. theta energy: -26.354 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: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -288.495580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.495580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.648186 (E_RNA) where: Base-Base interactions energy: -197.047 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.001 local terms energy: -91.600084 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -27.558 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -286.489431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.489431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.573242 (E_RNA) where: Base-Base interactions energy: -197.826 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.022 local terms energy: -88.724966 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -25.739 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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -278.337832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.337832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.776144 (E_RNA) where: Base-Base interactions energy: -189.604 where: short stacking energy: -76.959 Base-Backbone interact. energy: -0.022 local terms energy: -89.150217 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -274.597658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.597658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.707081 (E_RNA) where: Base-Base interactions energy: -194.267 where: short stacking energy: -78.543 Base-Backbone interact. energy: -0.001 local terms energy: -80.439036 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -27.493 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: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -247.467530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.467530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.111062 (E_RNA) where: Base-Base interactions energy: -172.362 where: short stacking energy: -76.553 Base-Backbone interact. energy: -0.035 local terms energy: -75.713383 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -261.528975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.528975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.928318 (E_RNA) where: Base-Base interactions energy: -177.678 where: short stacking energy: -75.269 Base-Backbone interact. energy: -0.793 local terms energy: -83.457214 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -297.301475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.301475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.315881 (E_RNA) where: Base-Base interactions energy: -209.732 where: short stacking energy: -89.122 Base-Backbone interact. energy: 0.415 local terms energy: -87.999345 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -27.884 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: 29 Temperature: 0.950000 Total energy: -299.071236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.071236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.180711 (E_RNA) where: Base-Base interactions energy: -198.408 where: short stacking energy: -84.673 Base-Backbone interact. energy: -0.778 local terms energy: -99.994910 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -28.524 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: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -304.394681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.394681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.441932 (E_RNA) where: Base-Base interactions energy: -210.006 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.157 local terms energy: -94.278779 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -291.721012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.721012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.855980 (E_RNA) where: Base-Base interactions energy: -200.696 where: short stacking energy: -81.209 Base-Backbone interact. energy: -0.001 local terms energy: -91.159578 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -25.192 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: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -293.009268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.009268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316129 (E_RNA) where: Base-Base interactions energy: -201.051 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.082 local terms energy: -92.183626 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -282.705900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.705900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.962579 (E_RNA) where: Base-Base interactions energy: -192.073 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.196 local terms energy: -90.693510 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -282.989849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.989849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.122308 (E_RNA) where: Base-Base interactions energy: -190.777 where: short stacking energy: -78.976 Base-Backbone interact. energy: -0.031 local terms energy: -92.313623 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -15.288 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -279.607681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.784720 (E_RNA) where: Base-Base interactions energy: -193.893 where: short stacking energy: -81.515 Base-Backbone interact. energy: -0.096 local terms energy: -85.796113 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -26.619 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: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -279.313271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.313271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453071 (E_RNA) where: Base-Base interactions energy: -190.565 where: short stacking energy: -78.484 Base-Backbone interact. energy: -0.112 local terms energy: -88.776292 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -26.326 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: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -263.609183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.609183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.038271 (E_RNA) where: Base-Base interactions energy: -177.771 where: short stacking energy: -74.799 Base-Backbone interact. energy: -0.722 local terms energy: -85.545243 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -23.372 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: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -301.637689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.637689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.659997 (E_RNA) where: Base-Base interactions energy: -209.209 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.048 local terms energy: -92.403555 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -25.824 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: 1 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -300.210023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.210023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.322699 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -87.490 Base-Backbone interact. energy: -0.794 local terms energy: -97.743631 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -26.393 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: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -296.998275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.998275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.091187 (E_RNA) where: Base-Base interactions energy: -202.227 where: short stacking energy: -89.269 Base-Backbone interact. energy: -0.111 local terms energy: -94.753179 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -27.863 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: 30 Temperature: 1.050000 Total energy: -294.021272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.021272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.166954 (E_RNA) where: Base-Base interactions energy: -198.223 where: short stacking energy: -83.627 Base-Backbone interact. energy: 0.668 local terms energy: -96.611714 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -25.526 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: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -288.776365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.776365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.032036 (E_RNA) where: Base-Base interactions energy: -198.929 where: short stacking energy: -86.617 Base-Backbone interact. energy: -0.113 local terms energy: -89.990467 where: bonds (distance) C4'-P energy: -12.040 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -28.390 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: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -286.944868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.944868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.212875 (E_RNA) where: Base-Base interactions energy: -194.202 where: short stacking energy: -84.381 Base-Backbone interact. energy: -0.339 local terms energy: -92.671993 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -27.061 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: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -286.777689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.777689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.959494 (E_RNA) where: Base-Base interactions energy: -192.418 where: short stacking energy: -81.447 Base-Backbone interact. energy: -1.338 local terms energy: -93.203429 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -271.900704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.900704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.955056 (E_RNA) where: Base-Base interactions energy: -184.599 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.001 local terms energy: -87.354810 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -24.509 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: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -265.004287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.004287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.190504 (E_RNA) where: Base-Base interactions energy: -185.152 where: short stacking energy: -77.438 Base-Backbone interact. energy: -0.597 local terms energy: -79.441253 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -22.697 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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -263.902881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.902881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.958914 (E_RNA) where: Base-Base interactions energy: -184.804 where: short stacking energy: -76.995 Base-Backbone interact. energy: -0.001 local terms energy: -79.153986 where: bonds (distance) C4'-P energy: -9.842 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -302.903344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.903344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.181749 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -86.800 Base-Backbone interact. energy: -0.214 local terms energy: -99.042169 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -22.764 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -296.157228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.157228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.570840 (E_RNA) where: Base-Base interactions energy: -195.144 where: short stacking energy: -84.640 Base-Backbone interact. energy: -0.363 local terms energy: -101.064327 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -292.409947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.409947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.483167 (E_RNA) where: Base-Base interactions energy: -200.244 where: short stacking energy: -85.171 Base-Backbone interact. energy: -0.002 local terms energy: -92.236531 where: bonds (distance) C4'-P energy: -13.373 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -28.756 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: 7 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -290.681983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.681983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.884252 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -85.958 Base-Backbone interact. energy: 0.747 local terms energy: -90.083095 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -286.317022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.317022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.604234 (E_RNA) where: Base-Base interactions energy: -199.210 where: short stacking energy: -84.425 Base-Backbone interact. energy: -0.524 local terms energy: -86.870093 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -27.127 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: 3 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -286.174187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.174187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.356366 (E_RNA) where: Base-Base interactions energy: -201.364 where: short stacking energy: -85.109 Base-Backbone interact. energy: -0.550 local terms energy: -84.442555 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -27.230 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -273.842828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.842828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.023683 (E_RNA) where: Base-Base interactions energy: -181.142 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.006 local terms energy: -92.876104 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -24.924 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: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -276.840100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.840100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.864964 (E_RNA) where: Base-Base interactions energy: -195.481 where: short stacking energy: -80.132 Base-Backbone interact. energy: -0.073 local terms energy: -81.311243 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -8.511 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -26.466 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: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -283.349759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.349759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.464254 (E_RNA) where: Base-Base interactions energy: -196.853 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.076 local terms energy: -86.535362 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -27.001 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -264.149903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.149903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.514832 (E_RNA) where: Base-Base interactions energy: -192.263 where: short stacking energy: -83.206 Base-Backbone interact. energy: -0.207 local terms energy: -72.044899 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -10.684 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -28.170 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -299.242160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.242160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.527520 (E_RNA) where: Base-Base interactions energy: -210.436 where: short stacking energy: -84.153 Base-Backbone interact. energy: 0.807 local terms energy: -89.898468 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -21.903 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: 10 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -303.562431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.562431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.600959 (E_RNA) where: Base-Base interactions energy: -199.181 where: short stacking energy: -86.160 Base-Backbone interact. energy: -0.042 local terms energy: -104.378513 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -26.009 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: 1 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -294.668060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.668060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.765134 (E_RNA) where: Base-Base interactions energy: -201.197 where: short stacking energy: -92.061 Base-Backbone interact. energy: -0.001 local terms energy: -93.567513 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -26.113 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: 32 Temperature: 1.050000 Total energy: -285.918696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.918696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.982828 (E_RNA) where: Base-Base interactions energy: -201.563 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.003 local terms energy: -84.416690 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -289.908097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.908097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.940290 (E_RNA) where: Base-Base interactions energy: -203.602 where: short stacking energy: -85.503 Base-Backbone interact. energy: -0.005 local terms energy: -86.333976 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -26.517 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -280.672898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.672898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.267264 (E_RNA) where: Base-Base interactions energy: -196.542 where: short stacking energy: -83.126 Base-Backbone interact. energy: -0.052 local terms energy: -84.673011 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -11.583 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -26.148 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: 7, replica: 4 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -278.922951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.922951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.154766 (E_RNA) where: Base-Base interactions energy: -187.169 where: short stacking energy: -79.740 Base-Backbone interact. energy: -0.055 local terms energy: -91.929961 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -271.398598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.398598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.639702 (E_RNA) where: Base-Base interactions energy: -186.778 where: short stacking energy: -82.887 Base-Backbone interact. energy: -0.586 local terms energy: -84.275440 where: bonds (distance) C4'-P energy: -7.990 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -270.458838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.458838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.607855 (E_RNA) where: Base-Base interactions energy: -184.987 where: short stacking energy: -77.462 Base-Backbone interact. energy: -0.003 local terms energy: -85.618100 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -24.379 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -234.917259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.917259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.009400 (E_RNA) where: Base-Base interactions energy: -163.042 where: short stacking energy: -61.949 Base-Backbone interact. energy: -0.048 local terms energy: -71.920057 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -18.987 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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -301.176544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.176544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.261166 (E_RNA) where: Base-Base interactions energy: -204.801 where: short stacking energy: -92.411 Base-Backbone interact. energy: -0.010 local terms energy: -96.450015 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -27.007 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: 1 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -299.042499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.042499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.199211 (E_RNA) where: Base-Base interactions energy: -203.251 where: short stacking energy: -92.013 Base-Backbone interact. energy: -0.098 local terms energy: -95.849666 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -20.441 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -25.342 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -294.678498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.678498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.798961 (E_RNA) where: Base-Base interactions energy: -203.757 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.116 local terms energy: -90.926838 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -24.928 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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -287.028652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.028652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.425620 (E_RNA) where: Base-Base interactions energy: -198.391 where: short stacking energy: -83.438 Base-Backbone interact. energy: -0.014 local terms energy: -89.020257 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -25.599 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -290.008869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.008869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.199571 (E_RNA) where: Base-Base interactions energy: -197.589 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.063 local terms energy: -92.547400 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -6.737 tors. eta vs tors. theta energy: -29.142 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -291.246459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.246459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.418450 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -79.961 Base-Backbone interact. energy: 0.346 local terms energy: -97.470587 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -279.016816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.016816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.247772 (E_RNA) where: Base-Base interactions energy: -190.443 where: short stacking energy: -79.924 Base-Backbone interact. energy: 0.354 local terms energy: -89.158980 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -25.314 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -275.833049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.833049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.312642 (E_RNA) where: Base-Base interactions energy: -187.989 where: short stacking energy: -78.114 Base-Backbone interact. energy: -0.269 local terms energy: -88.054073 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -276.927302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.927302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.959525 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -84.754 Base-Backbone interact. energy: -0.003 local terms energy: -82.250403 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -23.020 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: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -254.385137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.385137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.628926 (E_RNA) where: Base-Base interactions energy: -185.539 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.101 local terms energy: -68.989489 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -4.878 tors. eta vs tors. theta energy: -23.707 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: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -302.330160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.330160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.364739 (E_RNA) where: Base-Base interactions energy: -207.027 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.218 local terms energy: -95.119342 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -292.064098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.064098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.238245 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.475 local terms energy: -93.722482 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -25.084 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: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -291.002654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.002654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.119067 (E_RNA) where: Base-Base interactions energy: -196.656 where: short stacking energy: -80.811 Base-Backbone interact. energy: 0.150 local terms energy: -94.613447 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -23.611 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -295.862795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.862795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.940768 (E_RNA) where: Base-Base interactions energy: -199.039 where: short stacking energy: -85.785 Base-Backbone interact. energy: -0.093 local terms energy: -96.809075 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -286.552539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.552539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.913850 (E_RNA) where: Base-Base interactions energy: -197.544 where: short stacking energy: -82.629 Base-Backbone interact. energy: 0.872 local terms energy: -90.241722 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -28.216 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: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -283.404253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.404253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.516762 (E_RNA) where: Base-Base interactions energy: -201.248 where: short stacking energy: -84.480 Base-Backbone interact. energy: -0.005 local terms energy: -82.263307 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -25.436 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: 34 Temperature: 1.200000 Total energy: -275.238482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.238482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.327404 (E_RNA) where: Base-Base interactions energy: -188.514 where: short stacking energy: -79.766 Base-Backbone interact. energy: -0.030 local terms energy: -86.783294 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -265.795128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.795128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.028642 (E_RNA) where: Base-Base interactions energy: -188.525 where: short stacking energy: -79.265 Base-Backbone interact. energy: -0.592 local terms energy: -76.911485 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -11.119 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -24.669 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: 5 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -246.077255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.077255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.476054 (E_RNA) where: Base-Base interactions energy: -166.398 where: short stacking energy: -66.746 Base-Backbone interact. energy: -0.076 local terms energy: -80.001996 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -22.487 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: 34 Temperature: 1.350000 Total energy: -270.502955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.502955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.548686 (E_RNA) where: Base-Base interactions energy: -187.152 where: short stacking energy: -74.764 Base-Backbone interact. energy: -0.561 local terms energy: -82.836507 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -24.406 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: 35 Temperature: 0.900000 Total energy: -307.579367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.579367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.711686 (E_RNA) where: Base-Base interactions energy: -208.963 where: short stacking energy: -92.376 Base-Backbone interact. energy: 0.511 local terms energy: -99.259517 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -297.563161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.563161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.715569 (E_RNA) where: Base-Base interactions energy: -203.721 where: short stacking energy: -86.709 Base-Backbone interact. energy: -0.000 local terms energy: -93.994040 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -288.174667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.174667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.281531 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -88.847 Base-Backbone interact. energy: -0.001 local terms energy: -87.367818 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -27.198 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: 35 Temperature: 1.050000 Total energy: -289.189495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.189495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.338123 (E_RNA) where: Base-Base interactions energy: -194.375 where: short stacking energy: -83.716 Base-Backbone interact. energy: -0.078 local terms energy: -94.884709 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -27.504 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: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -285.266094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.266094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.557194 (E_RNA) where: Base-Base interactions energy: -194.261 where: short stacking energy: -82.751 Base-Backbone interact. energy: -0.039 local terms energy: -91.256245 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -23.896 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -283.224026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.224026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.815301 (E_RNA) where: Base-Base interactions energy: -193.373 where: short stacking energy: -88.354 Base-Backbone interact. energy: -0.043 local terms energy: -90.399419 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -278.218912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.218912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.257856 (E_RNA) where: Base-Base interactions energy: -186.343 where: short stacking energy: -79.853 Base-Backbone interact. energy: -0.331 local terms energy: -91.583515 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -16.354 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -25.994 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: 5 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -270.530146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.530146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.706914 (E_RNA) where: Base-Base interactions energy: -183.519 where: short stacking energy: -79.562 Base-Backbone interact. energy: -0.001 local terms energy: -87.186792 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -26.223 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: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -272.746633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.746633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.967925 (E_RNA) where: Base-Base interactions energy: -189.700 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.063 local terms energy: -83.204337 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -22.543 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: 35 Temperature: 1.350000 Total energy: -262.603241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.603241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.506837 (E_RNA) where: Base-Base interactions energy: -180.396 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.547 local terms energy: -82.563079 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -298.784101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.784101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830773 (E_RNA) where: Base-Base interactions energy: -204.039 where: short stacking energy: -84.761 Base-Backbone interact. energy: -0.005 local terms energy: -94.786307 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -27.494 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: 36 Temperature: 0.950000 Total energy: -302.187138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.187138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.330460 (E_RNA) where: Base-Base interactions energy: -208.826 where: short stacking energy: -92.398 Base-Backbone interact. energy: -0.141 local terms energy: -93.364170 where: bonds (distance) C4'-P energy: -17.558 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -27.521 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: 10 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -295.131698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.131698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.206711 (E_RNA) where: Base-Base interactions energy: -204.767 where: short stacking energy: -91.139 Base-Backbone interact. energy: -0.405 local terms energy: -90.034632 where: bonds (distance) C4'-P energy: -18.208 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -25.586 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: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -293.299553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.299553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.390045 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.111 local terms energy: -93.893002 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -27.617 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -284.157196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.157196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.573656 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.005 local terms energy: -94.484780 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -27.574 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: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -282.058299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.058299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.205233 (E_RNA) where: Base-Base interactions energy: -192.385 where: short stacking energy: -77.470 Base-Backbone interact. energy: 0.421 local terms energy: -90.241696 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -26.334 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: 5 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -276.272154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.272154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.593798 (E_RNA) where: Base-Base interactions energy: -189.158 where: short stacking energy: -79.766 Base-Backbone interact. energy: -0.000 local terms energy: -87.435910 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -24.085 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: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -274.128049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.128049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.949714 (E_RNA) where: Base-Base interactions energy: -191.274 where: short stacking energy: -80.214 Base-Backbone interact. energy: -0.034 local terms energy: -83.641846 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -9.849 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -232.339035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.339035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.270217 (E_RNA) where: Base-Base interactions energy: -161.230 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.180 local terms energy: -71.860198 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -7.780 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -238.999021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.999021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.943629 (E_RNA) where: Base-Base interactions energy: -164.065 where: short stacking energy: -64.623 Base-Backbone interact. energy: -0.235 local terms energy: -75.643436 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -20.781 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -298.067442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.163425 (E_RNA) where: Base-Base interactions energy: -209.918 where: short stacking energy: -86.234 Base-Backbone interact. energy: -0.243 local terms energy: -88.002181 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -27.726 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: 37 Temperature: 0.950000 Total energy: -296.304857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.304857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.306182 (E_RNA) where: Base-Base interactions energy: -198.244 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.010 local terms energy: -98.052086 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -25.412 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: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -297.037359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.037359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.175085 (E_RNA) where: Base-Base interactions energy: -203.332 where: short stacking energy: -88.628 Base-Backbone interact. energy: -0.397 local terms energy: -93.445841 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -287.058929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.058929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.080587 (E_RNA) where: Base-Base interactions energy: -203.977 where: short stacking energy: -84.535 Base-Backbone interact. energy: -0.001 local terms energy: -83.102684 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -25.735 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: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -281.951662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.951662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.102778 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -84.072 Base-Backbone interact. energy: -0.000 local terms energy: -91.598913 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -23.852 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: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -277.281121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.281121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.474590 (E_RNA) where: Base-Base interactions energy: -190.889 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.012 local terms energy: -86.573665 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -276.673367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.673367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.092336 (E_RNA) where: Base-Base interactions energy: -190.216 where: short stacking energy: -80.624 Base-Backbone interact. energy: -0.852 local terms energy: -86.024335 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -271.101099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.101099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.273821 (E_RNA) where: Base-Base interactions energy: -190.510 where: short stacking energy: -83.569 Base-Backbone interact. energy: -0.124 local terms energy: -80.638931 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -266.230050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.230050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.755218 (E_RNA) where: Base-Base interactions energy: -177.704 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.013 local terms energy: -89.038847 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -261.443050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.443050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.504431 (E_RNA) where: Base-Base interactions energy: -182.330 where: short stacking energy: -77.714 Base-Backbone interact. energy: -0.002 local terms energy: -79.172732 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -11.636 flat angles C4'-P-C4' energy: -15.767 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.114 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -298.066010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.066010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.153667 (E_RNA) where: Base-Base interactions energy: -199.691 where: short stacking energy: -84.769 Base-Backbone interact. energy: -0.097 local terms energy: -98.366137 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -303.493885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.493885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.574865 (E_RNA) where: Base-Base interactions energy: -208.076 where: short stacking energy: -92.312 Base-Backbone interact. energy: -0.002 local terms energy: -95.496997 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -299.696098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.696098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.134197 (E_RNA) where: Base-Base interactions energy: -208.468 where: short stacking energy: -91.986 Base-Backbone interact. energy: -0.042 local terms energy: -91.623653 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -9.030 tors. eta vs tors. theta energy: -28.342 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: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -296.497594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.497594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.870258 (E_RNA) where: Base-Base interactions energy: -205.793 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.002 local terms energy: -91.075035 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -286.161008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.161008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.550556 (E_RNA) where: Base-Base interactions energy: -196.749 where: short stacking energy: -86.825 Base-Backbone interact. energy: -0.019 local terms energy: -89.782846 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -275.072378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.072378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.194855 (E_RNA) where: Base-Base interactions energy: -193.480 where: short stacking energy: -80.500 Base-Backbone interact. energy: -0.037 local terms energy: -81.677392 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -27.012 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: 38 Temperature: 1.200000 Total energy: -276.835421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.835421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.002813 (E_RNA) where: Base-Base interactions energy: -188.169 where: short stacking energy: -80.939 Base-Backbone interact. energy: 0.560 local terms energy: -89.393134 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -270.031576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.031576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.242434 (E_RNA) where: Base-Base interactions energy: -190.496 where: short stacking energy: -75.501 Base-Backbone interact. energy: -0.004 local terms energy: -79.742840 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -9.253 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -24.972 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: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -274.080507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.080507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.440472 (E_RNA) where: Base-Base interactions energy: -191.208 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.002 local terms energy: -83.230923 where: bonds (distance) C4'-P energy: -14.590 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -274.521528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.521528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.625696 (E_RNA) where: Base-Base interactions energy: -188.733 where: short stacking energy: -78.048 Base-Backbone interact. energy: -0.560 local terms energy: -85.331991 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -303.079054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.079054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.461526 (E_RNA) where: Base-Base interactions energy: -210.902 where: short stacking energy: -88.812 Base-Backbone interact. energy: -0.129 local terms energy: -92.430388 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -295.535153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.535153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.629316 (E_RNA) where: Base-Base interactions energy: -202.279 where: short stacking energy: -86.490 Base-Backbone interact. energy: 0.319 local terms energy: -93.669574 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -26.965 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -296.230181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.230181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.352282 (E_RNA) where: Base-Base interactions energy: -203.616 where: short stacking energy: -85.246 Base-Backbone interact. energy: -0.007 local terms energy: -92.729626 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -25.649 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -296.184289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.184289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.215676 (E_RNA) where: Base-Base interactions energy: -198.329 where: short stacking energy: -89.712 Base-Backbone interact. energy: -0.003 local terms energy: -97.884136 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -20.317 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -28.764 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -288.742807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.742807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.555511 (E_RNA) where: Base-Base interactions energy: -193.020 where: short stacking energy: -89.874 Base-Backbone interact. energy: -0.578 local terms energy: -95.956720 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -280.757654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.757654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.860986 (E_RNA) where: Base-Base interactions energy: -193.190 where: short stacking energy: -82.208 Base-Backbone interact. energy: -0.211 local terms energy: -87.460819 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -276.740138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.740138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.084240 (E_RNA) where: Base-Base interactions energy: -189.911 where: short stacking energy: -76.840 Base-Backbone interact. energy: -0.259 local terms energy: -86.913795 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -23.079 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -265.455107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.455107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.087102 (E_RNA) where: Base-Base interactions energy: -178.628 where: short stacking energy: -75.931 Base-Backbone interact. energy: -0.177 local terms energy: -87.281920 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -272.234094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.234094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.636997 (E_RNA) where: Base-Base interactions energy: -194.771 where: short stacking energy: -84.152 Base-Backbone interact. energy: 0.318 local terms energy: -78.184429 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -9.001 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -25.257 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -268.474948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.474948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.629466 (E_RNA) where: Base-Base interactions energy: -193.842 where: short stacking energy: -79.021 Base-Backbone interact. energy: -0.173 local terms energy: -74.614145 where: bonds (distance) C4'-P energy: -4.478 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -307.641553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.641553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.743627 (E_RNA) where: Base-Base interactions energy: -213.804 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.580 local terms energy: -93.359543 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -300.445494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.445494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.642233 (E_RNA) where: Base-Base interactions energy: -205.651 where: short stacking energy: -89.063 Base-Backbone interact. energy: -0.391 local terms energy: -94.600443 where: bonds (distance) C4'-P energy: -17.758 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -28.308 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -296.935380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.935380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.535350 (E_RNA) where: Base-Base interactions energy: -204.697 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.003 local terms energy: -92.835145 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -291.354392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.354392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.380540 (E_RNA) where: Base-Base interactions energy: -209.401 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.330 local terms energy: -81.649845 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -25.720 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: 40 Temperature: 1.100000 Total energy: -286.707068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.707068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.845192 (E_RNA) where: Base-Base interactions energy: -198.213 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.011 local terms energy: -88.621059 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -7.043 tors. eta vs tors. theta energy: -27.831 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: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -286.273498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.273498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.690950 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.034 local terms energy: -86.090672 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -24.858 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: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -277.708965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.708965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.731490 (E_RNA) where: Base-Base interactions energy: -193.133 where: short stacking energy: -79.607 Base-Backbone interact. energy: -0.071 local terms energy: -84.526898 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -268.024249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.024249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.583533 (E_RNA) where: Base-Base interactions energy: -180.227 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.022 local terms energy: -88.333752 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -273.680070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.680070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.093925 (E_RNA) where: Base-Base interactions energy: -193.243 where: short stacking energy: -81.618 Base-Backbone interact. energy: -0.100 local terms energy: -80.751131 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -24.609 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -259.426470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.426470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.968556 (E_RNA) where: Base-Base interactions energy: -179.531 where: short stacking energy: -78.693 Base-Backbone interact. energy: 0.805 local terms energy: -81.242430 where: bonds (distance) C4'-P energy: -10.752 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -24.195 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -301.840520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.127215 (E_RNA) where: Base-Base interactions energy: -201.628 where: short stacking energy: -89.531 Base-Backbone interact. energy: -0.219 local terms energy: -100.279481 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -302.135087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.135087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.616576 (E_RNA) where: Base-Base interactions energy: -206.171 where: short stacking energy: -89.992 Base-Backbone interact. energy: -0.002 local terms energy: -96.443593 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -25.047 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -295.651226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.651226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.655469 (E_RNA) where: Base-Base interactions energy: -207.496 where: short stacking energy: -92.855 Base-Backbone interact. energy: -0.102 local terms energy: -88.057527 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -27.784 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -290.543197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.543197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.582292 (E_RNA) where: Base-Base interactions energy: -201.949 where: short stacking energy: -82.217 Base-Backbone interact. energy: -0.001 local terms energy: -88.632987 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -26.577 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -280.235936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.235936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.287066 (E_RNA) where: Base-Base interactions energy: -193.200 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.086 local terms energy: -87.000874 where: bonds (distance) C4'-P energy: -20.967 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -21.133 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: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -286.124255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.124255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.195981 (E_RNA) where: Base-Base interactions energy: -194.477 where: short stacking energy: -83.942 Base-Backbone interact. energy: 0.049 local terms energy: -91.768384 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -25.227 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: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -282.280972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.280972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.372859 (E_RNA) where: Base-Base interactions energy: -194.777 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.001 local terms energy: -87.595138 where: bonds (distance) C4'-P energy: -16.705 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -26.474 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: 41 Temperature: 1.250000 Total energy: -281.130920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.130920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.531963 (E_RNA) where: Base-Base interactions energy: -190.529 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.085 local terms energy: -90.917553 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -25.365 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: 3 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -261.299500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.299500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.785879 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.409 local terms energy: -84.995514 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -241.399844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.399844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.805440 (E_RNA) where: Base-Base interactions energy: -176.047 where: short stacking energy: -77.804 Base-Backbone interact. energy: -0.282 local terms energy: -65.476512 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -307.424555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.424555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.519785 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -95.103 Base-Backbone interact. energy: -0.003 local terms energy: -98.531221 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -28.108 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: 42 Temperature: 0.950000 Total energy: -297.124031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.124031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.298172 (E_RNA) where: Base-Base interactions energy: -204.658 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.557 local terms energy: -92.083491 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -302.973250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.973250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.056112 (E_RNA) where: Base-Base interactions energy: -208.220 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.100 local terms energy: -94.736103 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -26.204 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: 42 Temperature: 1.050000 Total energy: -290.500839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.500839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.749287 (E_RNA) where: Base-Base interactions energy: -196.289 where: short stacking energy: -85.655 Base-Backbone interact. energy: 0.225 local terms energy: -94.684976 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -26.497 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -291.362424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.362424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.412127 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.107 local terms energy: -91.336805 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -284.575848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.575848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.830901 (E_RNA) where: Base-Base interactions energy: -193.684 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.187 local terms energy: -90.960478 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -26.381 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -276.456559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.456559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.557164 (E_RNA) where: Base-Base interactions energy: -201.574 where: short stacking energy: -85.752 Base-Backbone interact. energy: -0.082 local terms energy: -74.900322 where: bonds (distance) C4'-P energy: -4.643 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -261.199293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.199293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.533503 (E_RNA) where: Base-Base interactions energy: -185.675 where: short stacking energy: -77.872 Base-Backbone interact. energy: -0.104 local terms energy: -75.755116 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -272.630452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.630452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.706887 (E_RNA) where: Base-Base interactions energy: -186.590 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.001 local terms energy: -86.115014 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -25.666 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: 42 Temperature: 1.350000 Total energy: -266.680904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.680904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.880911 (E_RNA) where: Base-Base interactions energy: -184.988 where: short stacking energy: -80.444 Base-Backbone interact. energy: -0.001 local terms energy: -81.891720 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -26.192 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -300.241317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.241317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.395117 (E_RNA) where: Base-Base interactions energy: -208.044 where: short stacking energy: -95.719 Base-Backbone interact. energy: -0.003 local terms energy: -92.347654 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -26.536 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: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -294.681330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.681330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.727156 (E_RNA) where: Base-Base interactions energy: -205.626 where: short stacking energy: -89.864 Base-Backbone interact. energy: -0.070 local terms energy: -89.031124 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -295.003783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.003783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.400643 (E_RNA) where: Base-Base interactions energy: -205.119 where: short stacking energy: -89.446 Base-Backbone interact. energy: -0.013 local terms energy: -90.268465 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -290.554717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.554717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.851313 (E_RNA) where: Base-Base interactions energy: -204.609 where: short stacking energy: -86.553 Base-Backbone interact. energy: -0.014 local terms energy: -86.228280 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -26.574 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -283.129570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.129570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.509354 (E_RNA) where: Base-Base interactions energy: -195.300 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.081 local terms energy: -88.128083 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -283.403150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.403150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.913894 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -89.462 Base-Backbone interact. energy: -0.684 local terms energy: -85.534432 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -26.622 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: 2 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -280.781079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.781079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.851702 (E_RNA) where: Base-Base interactions energy: -193.101 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.058 local terms energy: -87.692302 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -24.693 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: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -276.244192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.244192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.562466 (E_RNA) where: Base-Base interactions energy: -194.264 where: short stacking energy: -87.390 Base-Backbone interact. energy: -0.043 local terms energy: -82.255589 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -25.610 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -268.461531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.461531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.502226 (E_RNA) where: Base-Base interactions energy: -192.641 where: short stacking energy: -81.812 Base-Backbone interact. energy: 0.767 local terms energy: -76.628502 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -11.118 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -23.878 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: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -229.004889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.004889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.149065 (E_RNA) where: Base-Base interactions energy: -152.927 where: short stacking energy: -66.429 Base-Backbone interact. energy: -0.036 local terms energy: -79.186048 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -20.612 Dist. restrs. and SS energy: 3.144 (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: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -305.547322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.547322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.813600 (E_RNA) where: Base-Base interactions energy: -211.588 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.627 local terms energy: -93.598996 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -26.326 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: 44 Temperature: 0.950000 Total energy: -302.616016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.616016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.768898 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -92.724 Base-Backbone interact. energy: -0.075 local terms energy: -92.856831 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -285.858181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.858181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.285205 (E_RNA) where: Base-Base interactions energy: -192.925 where: short stacking energy: -81.134 Base-Backbone interact. energy: -0.019 local terms energy: -93.341831 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -288.053850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.053850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.382643 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -92.126 Base-Backbone interact. energy: -0.143 local terms energy: -85.442500 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -27.308 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -288.648380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.648380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.987878 (E_RNA) where: Base-Base interactions energy: -194.914 where: short stacking energy: -82.641 Base-Backbone interact. energy: -0.411 local terms energy: -93.663041 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -272.616064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.616064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.832593 (E_RNA) where: Base-Base interactions energy: -189.783 where: short stacking energy: -80.022 Base-Backbone interact. energy: -0.108 local terms energy: -82.941766 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -279.363075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.363075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.590423 (E_RNA) where: Base-Base interactions energy: -189.558 where: short stacking energy: -83.946 Base-Backbone interact. energy: -0.093 local terms energy: -89.939312 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -263.477762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.477762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.356832 (E_RNA) where: Base-Base interactions energy: -185.025 where: short stacking energy: -75.447 Base-Backbone interact. energy: -0.108 local terms energy: -79.223772 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -6.432 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -270.911721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.911721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.110838 (E_RNA) where: Base-Base interactions energy: -191.902 where: short stacking energy: -81.030 Base-Backbone interact. energy: 1.298 local terms energy: -80.505958 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -8.347 tors. eta vs tors. theta energy: -22.095 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: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -264.353464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.353464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.637087 (E_RNA) where: Base-Base interactions energy: -185.417 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.043 local terms energy: -79.176501 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -301.884630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.884630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.170108 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -90.433 Base-Backbone interact. energy: -0.543 local terms energy: -94.082043 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -26.435 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: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -303.227828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.227828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.312513 (E_RNA) where: Base-Base interactions energy: -208.447 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.088 local terms energy: -94.777890 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -293.812768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.812768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.991944 (E_RNA) where: Base-Base interactions energy: -204.421 where: short stacking energy: -89.800 Base-Backbone interact. energy: -0.000 local terms energy: -89.570249 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -285.411747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.411747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.428186 (E_RNA) where: Base-Base interactions energy: -195.282 where: short stacking energy: -78.061 Base-Backbone interact. energy: -0.706 local terms energy: -89.440670 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -24.998 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -289.532822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.532822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.640479 (E_RNA) where: Base-Base interactions energy: -201.606 where: short stacking energy: -84.844 Base-Backbone interact. energy: -0.165 local terms energy: -87.869417 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -27.713 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: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -284.763543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.763543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.926995 (E_RNA) where: Base-Base interactions energy: -201.722 where: short stacking energy: -85.169 Base-Backbone interact. energy: -0.632 local terms energy: -82.573937 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -275.646490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.646490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.709190 (E_RNA) where: Base-Base interactions energy: -195.304 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.083 local terms energy: -80.322459 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -270.749177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.749177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.870194 (E_RNA) where: Base-Base interactions energy: -186.061 where: short stacking energy: -72.524 Base-Backbone interact. energy: -0.622 local terms energy: -84.187267 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -23.237 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: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -275.404564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.404564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.739332 (E_RNA) where: Base-Base interactions energy: -186.993 where: short stacking energy: -79.703 Base-Backbone interact. energy: -0.004 local terms energy: -88.741745 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -259.328387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.328387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.012978 (E_RNA) where: Base-Base interactions energy: -177.954 where: short stacking energy: -76.943 Base-Backbone interact. energy: -0.659 local terms energy: -81.399622 where: bonds (distance) C4'-P energy: -10.740 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -301.303148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.303148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.333862 (E_RNA) where: Base-Base interactions energy: -200.986 where: short stacking energy: -81.051 Base-Backbone interact. energy: -0.001 local terms energy: -100.346344 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -27.516 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: 9 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -300.595826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.595826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.878466 (E_RNA) where: Base-Base interactions energy: -202.041 where: short stacking energy: -87.376 Base-Backbone interact. energy: -0.119 local terms energy: -98.718545 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -288.270913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.270913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.801888 (E_RNA) where: Base-Base interactions energy: -199.668 where: short stacking energy: -88.052 Base-Backbone interact. energy: -0.060 local terms energy: -89.073630 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -26.311 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: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -286.046301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.292497 (E_RNA) where: Base-Base interactions energy: -199.714 where: short stacking energy: -79.312 Base-Backbone interact. energy: -0.142 local terms energy: -86.436455 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -18.353 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -13.991 tors. eta vs tors. theta energy: -23.172 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -289.603528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.603528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.744194 (E_RNA) where: Base-Base interactions energy: -202.740 where: short stacking energy: -86.153 Base-Backbone interact. energy: -0.001 local terms energy: -87.002917 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -24.574 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -283.908930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.908930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.198841 (E_RNA) where: Base-Base interactions energy: -197.609 where: short stacking energy: -82.421 Base-Backbone interact. energy: -0.072 local terms energy: -86.518214 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -24.540 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: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -276.634513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.634513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.700451 (E_RNA) where: Base-Base interactions energy: -196.996 where: short stacking energy: -80.765 Base-Backbone interact. energy: -0.285 local terms energy: -79.420155 where: bonds (distance) C4'-P energy: -10.966 bonds (distance) P-C4' energy: -12.411 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -26.635 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -273.960898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.960898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.374154 (E_RNA) where: Base-Base interactions energy: -193.791 where: short stacking energy: -82.594 Base-Backbone interact. energy: -0.002 local terms energy: -80.580421 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -14.690 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -25.457 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: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -272.893124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.893124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.034306 (E_RNA) where: Base-Base interactions energy: -189.304 where: short stacking energy: -85.753 Base-Backbone interact. energy: -0.074 local terms energy: -83.656336 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -261.769973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.769973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.997902 (E_RNA) where: Base-Base interactions energy: -173.400 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.125 local terms energy: -88.473102 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -24.946 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: 47 Temperature: 0.900000 Total energy: -298.269362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.269362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.412727 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -91.672 Base-Backbone interact. energy: -0.003 local terms energy: -96.475608 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -300.376938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.426447 (E_RNA) where: Base-Base interactions energy: -209.884 where: short stacking energy: -94.561 Base-Backbone interact. energy: -0.001 local terms energy: -90.541982 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -298.016951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.016951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.093965 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -90.190 Base-Backbone interact. energy: -0.001 local terms energy: -93.390597 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -28.646 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -285.381440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.381440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.560067 (E_RNA) where: Base-Base interactions energy: -195.731 where: short stacking energy: -83.366 Base-Backbone interact. energy: 1.635 local terms energy: -91.463703 where: bonds (distance) C4'-P energy: -14.453 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -22.455 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -283.672382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.672382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.806763 (E_RNA) where: Base-Base interactions energy: -191.002 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.003 local terms energy: -92.801361 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -283.761224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.761224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.938029 (E_RNA) where: Base-Base interactions energy: -201.764 where: short stacking energy: -86.500 Base-Backbone interact. energy: -0.124 local terms energy: -82.050457 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -10.596 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -281.715251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.715251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.018928 (E_RNA) where: Base-Base interactions energy: -201.225 where: short stacking energy: -81.685 Base-Backbone interact. energy: -0.049 local terms energy: -80.745613 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -26.418 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: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -277.660633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.660633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.936367 (E_RNA) where: Base-Base interactions energy: -199.335 where: short stacking energy: -89.004 Base-Backbone interact. energy: -0.880 local terms energy: -77.721206 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -23.598 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: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -271.642904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.642904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.240663 (E_RNA) where: Base-Base interactions energy: -188.714 where: short stacking energy: -78.168 Base-Backbone interact. energy: -0.072 local terms energy: -83.454074 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -256.393738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.393738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.551130 (E_RNA) where: Base-Base interactions energy: -184.240 where: short stacking energy: -75.991 Base-Backbone interact. energy: -0.030 local terms energy: -72.282012 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -6.535 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -304.794217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.794217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.068155 (E_RNA) where: Base-Base interactions energy: -206.750 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.001 local terms energy: -98.317582 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -302.608430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.608430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.652802 (E_RNA) where: Base-Base interactions energy: -209.267 where: short stacking energy: -91.859 Base-Backbone interact. energy: -0.000 local terms energy: -93.385919 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -296.145613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.145613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.294218 (E_RNA) where: Base-Base interactions energy: -205.546 where: short stacking energy: -93.495 Base-Backbone interact. energy: -0.370 local terms energy: -90.378015 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -27.924 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -287.832278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.832278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.925722 (E_RNA) where: Base-Base interactions energy: -197.457 where: short stacking energy: -83.230 Base-Backbone interact. energy: 2.729 local terms energy: -93.197974 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -23.128 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: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -289.274596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.274596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.383951 (E_RNA) where: Base-Base interactions energy: -202.216 where: short stacking energy: -85.936 Base-Backbone interact. energy: -0.000 local terms energy: -87.167930 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -28.342 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: 1 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -283.584836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.584836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.892084 (E_RNA) where: Base-Base interactions energy: -198.985 where: short stacking energy: -89.601 Base-Backbone interact. energy: -0.022 local terms energy: -84.884580 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -26.800 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: 48 Temperature: 1.200000 Total energy: -280.728177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.728177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.757190 (E_RNA) where: Base-Base interactions energy: -193.853 where: short stacking energy: -87.095 Base-Backbone interact. energy: -0.106 local terms energy: -86.798669 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -27.911 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: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -269.995141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.995141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.339935 (E_RNA) where: Base-Base interactions energy: -182.556 where: short stacking energy: -75.524 Base-Backbone interact. energy: -0.050 local terms energy: -87.733512 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -273.599400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.599400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.821955 (E_RNA) where: Base-Base interactions energy: -191.248 where: short stacking energy: -82.704 Base-Backbone interact. energy: -0.107 local terms energy: -82.466830 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -19.426 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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -263.115575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.115575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.282931 (E_RNA) where: Base-Base interactions energy: -173.644 where: short stacking energy: -77.759 Base-Backbone interact. energy: -0.003 local terms energy: -89.636482 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -298.065966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.065966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.291729 (E_RNA) where: Base-Base interactions energy: -200.555 where: short stacking energy: -89.239 Base-Backbone interact. energy: -0.776 local terms energy: -96.960076 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -303.506406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.506406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.653579 (E_RNA) where: Base-Base interactions energy: -205.193 where: short stacking energy: -89.721 Base-Backbone interact. energy: -0.201 local terms energy: -98.260251 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -27.888 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: 49 Temperature: 1.000000 Total energy: -290.805133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.805133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.127482 (E_RNA) where: Base-Base interactions energy: -200.578 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.192 local terms energy: -90.357311 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -288.218753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.218753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.509660 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -78.994 Base-Backbone interact. energy: -0.025 local terms energy: -94.738771 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -282.437987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.437987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.521514 (E_RNA) where: Base-Base interactions energy: -193.919 where: short stacking energy: -78.456 Base-Backbone interact. energy: -0.709 local terms energy: -87.893156 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -288.481855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.481855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.706735 (E_RNA) where: Base-Base interactions energy: -196.614 where: short stacking energy: -82.065 Base-Backbone interact. energy: -0.608 local terms energy: -91.485353 where: bonds (distance) C4'-P energy: -17.534 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: -25.680 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -275.107352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.107352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.307708 (E_RNA) where: Base-Base interactions energy: -199.002 where: short stacking energy: -82.997 Base-Backbone interact. energy: -0.325 local terms energy: -75.981090 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -25.681 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -274.580118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.580118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.777884 (E_RNA) where: Base-Base interactions energy: -184.182 where: short stacking energy: -75.582 Base-Backbone interact. energy: -0.022 local terms energy: -90.573822 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -24.864 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: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -270.251324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.251324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.595146 (E_RNA) where: Base-Base interactions energy: -187.350 where: short stacking energy: -80.182 Base-Backbone interact. energy: -0.078 local terms energy: -83.167225 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -24.366 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: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -258.167957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.167957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.231092 (E_RNA) where: Base-Base interactions energy: -176.462 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.638 local terms energy: -81.130887 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -25.817 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: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -301.530464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.530464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.954573 (E_RNA) where: Base-Base interactions energy: -203.657 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.017 local terms energy: -98.280229 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -28.338 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: 2, replica: 9 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -307.822565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.822565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.019672 (E_RNA) where: Base-Base interactions energy: -205.340 where: short stacking energy: -90.521 Base-Backbone interact. energy: -0.003 local terms energy: -102.676793 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -28.965 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: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -300.678978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.678978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.973807 (E_RNA) where: Base-Base interactions energy: -205.533 where: short stacking energy: -89.682 Base-Backbone interact. energy: -0.003 local terms energy: -95.437796 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -27.331 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -288.189282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.189282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.367851 (E_RNA) where: Base-Base interactions energy: -195.928 where: short stacking energy: -83.645 Base-Backbone interact. energy: -0.282 local terms energy: -92.157704 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -27.768 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: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -284.980910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.980910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.302216 (E_RNA) where: Base-Base interactions energy: -194.248 where: short stacking energy: -86.460 Base-Backbone interact. energy: -0.203 local terms energy: -90.851639 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -282.989336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.989336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.207141 (E_RNA) where: Base-Base interactions energy: -193.621 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.051 local terms energy: -89.535531 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -25.588 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: 4 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -265.306303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.306303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.382845 (E_RNA) where: Base-Base interactions energy: -191.362 where: short stacking energy: -79.508 Base-Backbone interact. energy: -0.705 local terms energy: -73.315417 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -12.235 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -19.855 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: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -277.443026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.443026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.873574 (E_RNA) where: Base-Base interactions energy: -188.691 where: short stacking energy: -79.347 Base-Backbone interact. energy: -0.057 local terms energy: -89.125380 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -26.855 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: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -269.030929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.030929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.349340 (E_RNA) where: Base-Base interactions energy: -192.236 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.004 local terms energy: -77.109256 where: bonds (distance) C4'-P energy: -9.811 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -25.607 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -263.321249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.321249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.620375 (E_RNA) where: Base-Base interactions energy: -178.096 where: short stacking energy: -74.510 Base-Backbone interact. energy: 1.937 local terms energy: -87.460809 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -302.224181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.224181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.533188 (E_RNA) where: Base-Base interactions energy: -205.681 where: short stacking energy: -93.902 Base-Backbone interact. energy: -0.000 local terms energy: -96.851880 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -29.329 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: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -294.398471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.398471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.523141 (E_RNA) where: Base-Base interactions energy: -201.967 where: short stacking energy: -86.101 Base-Backbone interact. energy: 0.124 local terms energy: -92.680307 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -22.751 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: 9 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -295.118132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.118132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.661942 (E_RNA) where: Base-Base interactions energy: -200.061 where: short stacking energy: -85.858 Base-Backbone interact. energy: -0.753 local terms energy: -94.847970 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -28.736 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -294.278750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.278750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.552908 (E_RNA) where: Base-Base interactions energy: -203.615 where: short stacking energy: -86.224 Base-Backbone interact. energy: -0.087 local terms energy: -90.850235 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -288.761665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.761665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.866829 (E_RNA) where: Base-Base interactions energy: -201.470 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.052 local terms energy: -87.344696 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -23.241 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: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -289.222147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.222147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.427945 (E_RNA) where: Base-Base interactions energy: -197.168 where: short stacking energy: -85.152 Base-Backbone interact. energy: -0.001 local terms energy: -92.258618 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -260.545671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.545671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.795181 (E_RNA) where: Base-Base interactions energy: -172.359 where: short stacking energy: -69.908 Base-Backbone interact. energy: -0.002 local terms energy: -88.434540 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -19.949 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: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -278.589504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.589504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.916521 (E_RNA) where: Base-Base interactions energy: -195.343 where: short stacking energy: -80.245 Base-Backbone interact. energy: -0.422 local terms energy: -83.151955 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -10.135 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -26.275 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: 51 Temperature: 1.300000 Total energy: -270.266089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.266089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.773031 (E_RNA) where: Base-Base interactions energy: -189.121 where: short stacking energy: -80.888 Base-Backbone interact. energy: -0.043 local terms energy: -81.608874 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -24.217 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: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -226.131823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.131823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.768871 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -59.560 Base-Backbone interact. energy: 0.088 local terms energy: -76.654033 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -299.489546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.489546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.746405 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -83.325 Base-Backbone interact. energy: -0.051 local terms energy: -94.974920 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -27.116 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: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -295.123325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.123325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.435625 (E_RNA) where: Base-Base interactions energy: -206.751 where: short stacking energy: -89.040 Base-Backbone interact. energy: -0.405 local terms energy: -88.279156 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -294.949843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.949843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.293375 (E_RNA) where: Base-Base interactions energy: -203.238 where: short stacking energy: -89.073 Base-Backbone interact. energy: -0.016 local terms energy: -92.039367 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -297.293355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.293355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.813973 (E_RNA) where: Base-Base interactions energy: -206.103 where: short stacking energy: -90.817 Base-Backbone interact. energy: 0.760 local terms energy: -92.471606 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -289.611163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.611163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.781679 (E_RNA) where: Base-Base interactions energy: -196.768 where: short stacking energy: -85.021 Base-Backbone interact. energy: -0.017 local terms energy: -92.997161 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -25.175 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: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -286.428588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.428588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.637818 (E_RNA) where: Base-Base interactions energy: -202.112 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.239 local terms energy: -84.286667 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -24.633 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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -282.262253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.262253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.448205 (E_RNA) where: Base-Base interactions energy: -197.909 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.042 local terms energy: -84.497481 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -26.767 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: 52 Temperature: 1.250000 Total energy: -257.678888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.678888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.823003 (E_RNA) where: Base-Base interactions energy: -184.694 where: short stacking energy: -82.963 Base-Backbone interact. energy: -0.035 local terms energy: -73.093879 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -4.195 tors. eta vs tors. theta energy: -23.037 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: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -275.917442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.917442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.212658 (E_RNA) where: Base-Base interactions energy: -187.988 where: short stacking energy: -86.363 Base-Backbone interact. energy: -0.261 local terms energy: -87.963532 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -237.176584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.176584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.426123 (E_RNA) where: Base-Base interactions energy: -169.850 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.109 local terms energy: -67.467577 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -17.934 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: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -300.878202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.878202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.989776 (E_RNA) where: Base-Base interactions energy: -208.262 where: short stacking energy: -91.641 Base-Backbone interact. energy: -0.014 local terms energy: -92.714009 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -27.993 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: 5 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -296.223984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.223984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.365789 (E_RNA) where: Base-Base interactions energy: -206.524 where: short stacking energy: -87.598 Base-Backbone interact. energy: -0.602 local terms energy: -89.239691 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -293.284560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.284560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.374657 (E_RNA) where: Base-Base interactions energy: -202.895 where: short stacking energy: -94.128 Base-Backbone interact. energy: 0.018 local terms energy: -90.497173 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -24.307 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -292.968499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.968499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.075283 (E_RNA) where: Base-Base interactions energy: -204.436 where: short stacking energy: -87.010 Base-Backbone interact. energy: -0.072 local terms energy: -88.566584 where: bonds (distance) C4'-P energy: -12.934 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -26.637 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: 1 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -286.241053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.241053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.657262 (E_RNA) where: Base-Base interactions energy: -203.222 where: short stacking energy: -86.202 Base-Backbone interact. energy: -0.010 local terms energy: -83.425503 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -26.986 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: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -283.959065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.959065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.139941 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.092 local terms energy: -87.556905 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -281.496410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.496410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.577141 (E_RNA) where: Base-Base interactions energy: -197.489 where: short stacking energy: -88.699 Base-Backbone interact. energy: -0.002 local terms energy: -84.086771 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -24.413 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: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -276.299172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.299172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.550034 (E_RNA) where: Base-Base interactions energy: -191.851 where: short stacking energy: -77.682 Base-Backbone interact. energy: -0.533 local terms energy: -84.165997 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -19.457 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: 4 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -272.106201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.106201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.744670 (E_RNA) where: Base-Base interactions energy: -193.183 where: short stacking energy: -82.997 Base-Backbone interact. energy: -0.012 local terms energy: -79.549454 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -247.908566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.908566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.541410 (E_RNA) where: Base-Base interactions energy: -178.062 where: short stacking energy: -76.358 Base-Backbone interact. energy: -0.776 local terms energy: -69.703489 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -1.990 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -300.032702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.032702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.052887 (E_RNA) where: Base-Base interactions energy: -209.488 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.031 local terms energy: -90.534214 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -13.287 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -28.078 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: 5 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -299.097514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.097514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.225683 (E_RNA) where: Base-Base interactions energy: -211.399 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.272 local terms energy: -87.554592 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -28.180 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -299.878290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.878290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.960687 (E_RNA) where: Base-Base interactions energy: -210.181 where: short stacking energy: -90.790 Base-Backbone interact. energy: -0.001 local terms energy: -89.778902 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -23.276 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -286.247150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.247150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.369325 (E_RNA) where: Base-Base interactions energy: -200.551 where: short stacking energy: -82.487 Base-Backbone interact. energy: 1.978 local terms energy: -87.796428 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -290.744835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.744835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.896649 (E_RNA) where: Base-Base interactions energy: -197.423 where: short stacking energy: -84.131 Base-Backbone interact. energy: -0.457 local terms energy: -93.016738 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -285.599782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.599782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.989226 (E_RNA) where: Base-Base interactions energy: -197.669 where: short stacking energy: -80.666 Base-Backbone interact. energy: 0.185 local terms energy: -88.505258 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -275.242721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.242721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.331767 (E_RNA) where: Base-Base interactions energy: -191.585 where: short stacking energy: -83.489 Base-Backbone interact. energy: -0.126 local terms energy: -83.619919 where: bonds (distance) C4'-P energy: -10.549 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -270.096899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.096899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.813800 (E_RNA) where: Base-Base interactions energy: -184.404 where: short stacking energy: -77.074 Base-Backbone interact. energy: 0.827 local terms energy: -87.236567 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -272.045884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.045884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.250246 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.049 local terms energy: -86.185325 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -24.650 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -212.742930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.742930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.264117 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -64.168 Base-Backbone interact. energy: -0.214 local terms energy: -74.341875 where: bonds (distance) C4'-P energy: -9.311 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 3.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -300.813882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.813882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.952803 (E_RNA) where: Base-Base interactions energy: -207.263 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.074 local terms energy: -93.615412 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.735 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -27.956 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -303.597801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.597801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.624236 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -86.382 Base-Backbone interact. energy: -0.122 local terms energy: -93.506583 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -28.342 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: 8 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -294.900183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.900183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.079546 (E_RNA) where: Base-Base interactions energy: -197.955 where: short stacking energy: -84.230 Base-Backbone interact. energy: -0.002 local terms energy: -97.122154 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -19.549 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -291.272728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.272728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414573 (E_RNA) where: Base-Base interactions energy: -202.547 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.082 local terms energy: -88.785190 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -26.637 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: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -281.687521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.687521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.982962 (E_RNA) where: Base-Base interactions energy: -196.934 where: short stacking energy: -89.888 Base-Backbone interact. energy: -0.273 local terms energy: -84.775949 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -278.505467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.505467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.693175 (E_RNA) where: Base-Base interactions energy: -186.383 where: short stacking energy: -76.662 Base-Backbone interact. energy: -0.014 local terms energy: -92.295861 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -285.304682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.304682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.446250 (E_RNA) where: Base-Base interactions energy: -195.708 where: short stacking energy: -83.411 Base-Backbone interact. energy: -0.001 local terms energy: -89.737750 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -281.041381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.041381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.148716 (E_RNA) where: Base-Base interactions energy: -198.390 where: short stacking energy: -87.294 Base-Backbone interact. energy: 3.190 local terms energy: -85.949212 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -6.705 tors. eta vs tors. theta energy: -25.237 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: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -228.991872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.991872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.290250 (E_RNA) where: Base-Base interactions energy: -158.583 where: short stacking energy: -58.225 Base-Backbone interact. energy: -0.144 local terms energy: -70.563841 where: bonds (distance) C4'-P energy: -13.558 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -14.957 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -248.335848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.335848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.891700 (E_RNA) where: Base-Base interactions energy: -175.422 where: short stacking energy: -77.041 Base-Backbone interact. energy: -0.196 local terms energy: -73.273631 where: bonds (distance) C4'-P energy: -12.084 bonds (distance) P-C4' energy: -9.249 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -23.938 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -303.140904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.140904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.153786 (E_RNA) where: Base-Base interactions energy: -209.456 where: short stacking energy: -85.513 Base-Backbone interact. energy: -0.012 local terms energy: -93.686119 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -29.524 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: 5 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -303.125966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.125966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.130448 (E_RNA) where: Base-Base interactions energy: -210.672 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.089 local terms energy: -92.369466 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -26.112 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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -289.814521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.814521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.933870 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -85.927 Base-Backbone interact. energy: -0.001 local terms energy: -85.884835 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -290.212118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.212118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.478746 (E_RNA) where: Base-Base interactions energy: -206.552 where: short stacking energy: -87.150 Base-Backbone interact. energy: -0.015 local terms energy: -83.911537 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -28.262 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -289.253759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.348904 (E_RNA) where: Base-Base interactions energy: -201.066 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.092 local terms energy: -88.190037 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -28.552 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: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -292.130290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.130290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.236505 (E_RNA) where: Base-Base interactions energy: -201.948 where: short stacking energy: -89.049 Base-Backbone interact. energy: -0.122 local terms energy: -90.166795 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -11.634 tors. eta vs tors. theta energy: -26.626 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -279.548414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.548414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.734673 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -76.953 Base-Backbone interact. energy: -0.001 local terms energy: -80.023250 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -14.716 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -24.763 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: 56 Temperature: 1.250000 Total energy: -271.564304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.564304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.572845 (E_RNA) where: Base-Base interactions energy: -184.939 where: short stacking energy: -75.990 Base-Backbone interact. energy: -0.051 local terms energy: -86.582053 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -14.408 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -25.986 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: 10 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -239.517864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.517864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.731373 (E_RNA) where: Base-Base interactions energy: -171.866 where: short stacking energy: -74.719 Base-Backbone interact. energy: -0.002 local terms energy: -68.863089 where: bonds (distance) C4'-P energy: -10.901 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -3.474 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -245.570952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.570952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.946820 (E_RNA) where: Base-Base interactions energy: -173.670 where: short stacking energy: -75.795 Base-Backbone interact. energy: -0.244 local terms energy: -72.033212 where: bonds (distance) C4'-P energy: -9.089 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -298.881456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.881456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.881456 (E_RNA) where: Base-Base interactions energy: -205.526 where: short stacking energy: -91.283 Base-Backbone interact. energy: -0.000 local terms energy: -93.355308 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -27.422 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: 57 Temperature: 0.950000 Total energy: -295.621971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.621971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.732432 (E_RNA) where: Base-Base interactions energy: -212.050 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.598 local terms energy: -83.084728 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -292.849024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.849024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.075398 (E_RNA) where: Base-Base interactions energy: -202.745 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.168 local terms energy: -90.162418 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -27.811 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -293.407885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.407885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.541563 (E_RNA) where: Base-Base interactions energy: -206.430 where: short stacking energy: -87.539 Base-Backbone interact. energy: -0.448 local terms energy: -86.663499 where: bonds (distance) C4'-P energy: -14.962 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -294.639441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.639441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.703194 (E_RNA) where: Base-Base interactions energy: -204.482 where: short stacking energy: -88.533 Base-Backbone interact. energy: -0.130 local terms energy: -90.091680 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -276.941879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.941879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.208438 (E_RNA) where: Base-Base interactions energy: -196.916 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.061 local terms energy: -80.231626 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -12.549 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -272.913480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.913480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.004547 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -86.737 Base-Backbone interact. energy: 0.120 local terms energy: -72.107616 where: bonds (distance) C4'-P energy: -8.331 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -275.754325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.754325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.235020 (E_RNA) where: Base-Base interactions energy: -188.938 where: short stacking energy: -78.542 Base-Backbone interact. energy: -0.091 local terms energy: -87.206165 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -28.015 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: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -265.482379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.482379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.877235 (E_RNA) where: Base-Base interactions energy: -187.510 where: short stacking energy: -79.088 Base-Backbone interact. energy: -0.009 local terms energy: -78.358599 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -23.212 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: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -257.885362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.885362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.983338 (E_RNA) where: Base-Base interactions energy: -171.798 where: short stacking energy: -73.192 Base-Backbone interact. energy: -0.059 local terms energy: -86.126406 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -23.731 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: 1, replica: 5 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -303.113245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.113245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.275044 (E_RNA) where: Base-Base interactions energy: -208.008 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.089 local terms energy: -95.178241 where: bonds (distance) C4'-P energy: -17.003 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -28.789 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -294.022982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.022982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.048703 (E_RNA) where: Base-Base interactions energy: -208.744 where: short stacking energy: -89.648 Base-Backbone interact. energy: -0.020 local terms energy: -85.284294 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -22.961 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -293.709077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.709077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.854877 (E_RNA) where: Base-Base interactions energy: -202.863 where: short stacking energy: -88.215 Base-Backbone interact. energy: 0.891 local terms energy: -91.882838 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -292.077720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.077720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.322859 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -84.237 Base-Backbone interact. energy: -0.024 local terms energy: -96.578078 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -28.269 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -290.690631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.690631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.845829 (E_RNA) where: Base-Base interactions energy: -197.606 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.002 local terms energy: -93.237555 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -27.138 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -285.443629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.443629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.458854 (E_RNA) where: Base-Base interactions energy: -199.038 where: short stacking energy: -87.293 Base-Backbone interact. energy: -0.105 local terms energy: -86.315560 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -27.316 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -283.394731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.394731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.627785 (E_RNA) where: Base-Base interactions energy: -197.550 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.002 local terms energy: -86.075424 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -269.555228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.555228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.642372 (E_RNA) where: Base-Base interactions energy: -184.911 where: short stacking energy: -75.563 Base-Backbone interact. energy: -0.015 local terms energy: -84.716446 where: bonds (distance) C4'-P energy: -10.727 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -25.560 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: 58 Temperature: 1.300000 Total energy: -273.933661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.933661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.011727 (E_RNA) where: Base-Base interactions energy: -185.413 where: short stacking energy: -80.029 Base-Backbone interact. energy: -0.012 local terms energy: -88.586220 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -19.388 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -268.138616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.138616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.393117 (E_RNA) where: Base-Base interactions energy: -186.090 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.052 local terms energy: -82.250924 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -22.809 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: 1, replica: 5 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -309.191292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.191292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.360088 (E_RNA) where: Base-Base interactions energy: -212.447 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.120 local terms energy: -96.792969 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -301.758592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.758592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.851902 (E_RNA) where: Base-Base interactions energy: -201.943 where: short stacking energy: -84.900 Base-Backbone interact. energy: -0.217 local terms energy: -99.692305 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -26.948 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: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -292.524737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.524737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.760631 (E_RNA) where: Base-Base interactions energy: -202.252 where: short stacking energy: -85.626 Base-Backbone interact. energy: 1.397 local terms energy: -91.905003 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -26.771 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: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -290.859430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.859430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.265687 (E_RNA) where: Base-Base interactions energy: -204.552 where: short stacking energy: -84.966 Base-Backbone interact. energy: -0.001 local terms energy: -86.713050 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -26.178 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: 5, replica: 1 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -286.603209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.603209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.950794 (E_RNA) where: Base-Base interactions energy: -198.293 where: short stacking energy: -87.008 Base-Backbone interact. energy: -0.222 local terms energy: -88.436088 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -283.239516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.239516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.756145 (E_RNA) where: Base-Base interactions energy: -201.416 where: short stacking energy: -87.000 Base-Backbone interact. energy: 0.950 local terms energy: -83.290587 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -279.364826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.364826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.543087 (E_RNA) where: Base-Base interactions energy: -196.644 where: short stacking energy: -86.261 Base-Backbone interact. energy: -0.487 local terms energy: -82.412686 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -2.757 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -272.113397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.113397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.513362 (E_RNA) where: Base-Base interactions energy: -187.158 where: short stacking energy: -79.371 Base-Backbone interact. energy: -0.108 local terms energy: -85.247879 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -26.999 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: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -246.927832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.927832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.322665 (E_RNA) where: Base-Base interactions energy: -169.655 where: short stacking energy: -67.559 Base-Backbone interact. energy: -0.001 local terms energy: -77.667078 where: bonds (distance) C4'-P energy: -10.056 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -20.414 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: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -266.077990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.077990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.354636 (E_RNA) where: Base-Base interactions energy: -194.434 where: short stacking energy: -77.737 Base-Backbone interact. energy: -0.003 local terms energy: -71.917659 where: bonds (distance) C4'-P energy: -9.783 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -303.997797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.997797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.128284 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -91.895 Base-Backbone interact. energy: -0.001 local terms energy: -96.257011 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -27.747 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: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -297.409925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.409925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.646018 (E_RNA) where: Base-Base interactions energy: -206.808 where: short stacking energy: -92.426 Base-Backbone interact. energy: -0.001 local terms energy: -90.836997 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -26.867 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: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -299.583181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.583181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.606882 (E_RNA) where: Base-Base interactions energy: -207.366 where: short stacking energy: -90.920 Base-Backbone interact. energy: -0.412 local terms energy: -91.829183 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -28.045 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: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -296.969047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.969047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.070150 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.001 local terms energy: -89.539659 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -25.425 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: 60 Temperature: 1.100000 Total energy: -285.716734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.716734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.775527 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -86.244 Base-Backbone interact. energy: -0.327 local terms energy: -89.693553 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -25.852 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: 60 Temperature: 1.150000 Total energy: -280.285295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.285295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.348161 (E_RNA) where: Base-Base interactions energy: -202.196 where: short stacking energy: -86.493 Base-Backbone interact. energy: -0.003 local terms energy: -78.148849 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -6.872 tors. eta vs tors. theta energy: -26.777 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: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -270.699209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.699209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.873548 (E_RNA) where: Base-Base interactions energy: -193.892 where: short stacking energy: -80.568 Base-Backbone interact. energy: -0.002 local terms energy: -76.980093 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -13.061 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -28.220 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: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -268.769679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.769679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.961744 (E_RNA) where: Base-Base interactions energy: -185.069 where: short stacking energy: -78.770 Base-Backbone interact. energy: -0.007 local terms energy: -83.885717 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -26.604 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: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -271.190248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.190248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.287723 (E_RNA) where: Base-Base interactions energy: -184.431 where: short stacking energy: -77.818 Base-Backbone interact. energy: -0.050 local terms energy: -86.806815 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -23.693 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: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -265.452999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.452999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.567719 (E_RNA) where: Base-Base interactions energy: -186.651 where: short stacking energy: -78.925 Base-Backbone interact. energy: -0.329 local terms energy: -78.587293 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -23.610 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: 61 Temperature: 0.900000 Total energy: -293.025331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.025331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.406675 (E_RNA) where: Base-Base interactions energy: -198.240 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.294 local terms energy: -94.873391 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -300.093313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.093313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.157914 (E_RNA) where: Base-Base interactions energy: -209.620 where: short stacking energy: -90.328 Base-Backbone interact. energy: -0.025 local terms energy: -90.513161 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -27.725 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -296.940024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.940024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.419942 (E_RNA) where: Base-Base interactions energy: -203.231 where: short stacking energy: -89.642 Base-Backbone interact. energy: -0.044 local terms energy: -94.144802 where: bonds (distance) C4'-P energy: -14.096 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -294.297321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.297321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.335238 (E_RNA) where: Base-Base interactions energy: -199.250 where: short stacking energy: -86.100 Base-Backbone interact. energy: -0.000 local terms energy: -95.084479 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -28.073 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: 5, replica: 7 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -285.304704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.304704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.431794 (E_RNA) where: Base-Base interactions energy: -196.431 where: short stacking energy: -85.650 Base-Backbone interact. energy: 1.229 local terms energy: -90.229726 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -286.635753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.635753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.939585 (E_RNA) where: Base-Base interactions energy: -192.448 where: short stacking energy: -81.063 Base-Backbone interact. energy: 0.035 local terms energy: -94.526684 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -26.714 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -289.060022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.060022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.179918 (E_RNA) where: Base-Base interactions energy: -196.511 where: short stacking energy: -87.881 Base-Backbone interact. energy: -0.000 local terms energy: -92.668510 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -15.176 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -272.784654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.784654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.885945 (E_RNA) where: Base-Base interactions energy: -187.645 where: short stacking energy: -81.359 Base-Backbone interact. energy: -0.053 local terms energy: -85.188688 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -25.809 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: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -253.873116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.873116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.660250 (E_RNA) where: Base-Base interactions energy: -176.713 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.444 local terms energy: -80.502427 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 3.787 (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: 61 Temperature: 1.350000 Total energy: -258.328361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.328361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.629697 (E_RNA) where: Base-Base interactions energy: -177.721 where: short stacking energy: -76.313 Base-Backbone interact. energy: -0.274 local terms energy: -80.634224 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -308.191290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.191290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.191290 (E_RNA) where: Base-Base interactions energy: -211.381 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.083 local terms energy: -96.726836 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -26.328 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: 2, replica: 9 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -301.237183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.237183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.611741 (E_RNA) where: Base-Base interactions energy: -208.099 where: short stacking energy: -89.248 Base-Backbone interact. energy: -0.001 local terms energy: -93.511810 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -26.235 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -298.303192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.303192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.340239 (E_RNA) where: Base-Base interactions energy: -204.795 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.091 local terms energy: -93.453848 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -26.489 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: 62 Temperature: 1.050000 Total energy: -286.977266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.977266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.006621 (E_RNA) where: Base-Base interactions energy: -193.446 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.040 local terms energy: -93.520028 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -23.593 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: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -281.278496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.278496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.285912 (E_RNA) where: Base-Base interactions energy: -202.723 where: short stacking energy: -84.044 Base-Backbone interact. energy: -0.713 local terms energy: -77.849642 where: bonds (distance) C4'-P energy: -9.800 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -23.173 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -283.563128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.563128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.669930 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -86.757 Base-Backbone interact. energy: -0.066 local terms energy: -83.484949 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -15.977 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -282.263690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.263690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.475202 (E_RNA) where: Base-Base interactions energy: -187.811 where: short stacking energy: -82.720 Base-Backbone interact. energy: -0.118 local terms energy: -94.546438 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -270.092825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.092825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.347013 (E_RNA) where: Base-Base interactions energy: -186.418 where: short stacking energy: -81.208 Base-Backbone interact. energy: 0.044 local terms energy: -83.973562 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -22.766 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -228.452762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.452762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.756302 (E_RNA) where: Base-Base interactions energy: -157.892 where: short stacking energy: -67.878 Base-Backbone interact. energy: 0.206 local terms energy: -74.069586 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 3.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -251.082720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.082720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.435583 (E_RNA) where: Base-Base interactions energy: -176.274 where: short stacking energy: -70.958 Base-Backbone interact. energy: -0.000 local terms energy: -75.160860 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -20.692 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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -298.261247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.261247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.407952 (E_RNA) where: Base-Base interactions energy: -210.367 where: short stacking energy: -87.985 Base-Backbone interact. energy: -0.656 local terms energy: -87.385190 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -301.018100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.018100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.067269 (E_RNA) where: Base-Base interactions energy: -211.136 where: short stacking energy: -90.736 Base-Backbone interact. energy: -0.031 local terms energy: -89.900435 where: bonds (distance) C4'-P energy: -13.360 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -17.487 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -28.396 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: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -296.777862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.777862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.085443 (E_RNA) where: Base-Base interactions energy: -201.445 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.006 local terms energy: -95.634763 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -27.227 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -299.312413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.312413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.349023 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -92.143 Base-Backbone interact. energy: 0.391 local terms energy: -93.712234 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -19.351 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -289.322336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.377826 (E_RNA) where: Base-Base interactions energy: -197.822 where: short stacking energy: -78.633 Base-Backbone interact. energy: -0.102 local terms energy: -91.454305 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -18.001 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -21.979 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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -281.217282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.217282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.362251 (E_RNA) where: Base-Base interactions energy: -188.866 where: short stacking energy: -80.721 Base-Backbone interact. energy: -0.363 local terms energy: -92.133605 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -277.671697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.671697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.260339 (E_RNA) where: Base-Base interactions energy: -192.194 where: short stacking energy: -81.287 Base-Backbone interact. energy: -0.055 local terms energy: -86.011671 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -22.848 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: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -273.192768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.192768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.307687 (E_RNA) where: Base-Base interactions energy: -189.964 where: short stacking energy: -74.546 Base-Backbone interact. energy: -0.006 local terms energy: -83.337395 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -24.635 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: 63 Temperature: 1.300000 Total energy: -264.078268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.078268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.249157 (E_RNA) where: Base-Base interactions energy: -192.566 where: short stacking energy: -82.403 Base-Backbone interact. energy: -0.537 local terms energy: -71.146311 where: bonds (distance) C4'-P energy: -10.503 bonds (distance) P-C4' energy: -11.040 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -27.288 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -237.439171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.439171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.990939 (E_RNA) where: Base-Base interactions energy: -174.849 where: short stacking energy: -71.681 Base-Backbone interact. energy: -0.113 local terms energy: -63.028625 where: bonds (distance) C4'-P energy: -5.731 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -301.909410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.909410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.944490 (E_RNA) where: Base-Base interactions energy: -209.206 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.101 local terms energy: -92.637237 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -28.007 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: 64 Temperature: 0.950000 Total energy: -295.780810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.780810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.808321 (E_RNA) where: Base-Base interactions energy: -202.305 where: short stacking energy: -85.948 Base-Backbone interact. energy: -0.003 local terms energy: -93.499983 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -27.420 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -295.208067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.208067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.250005 (E_RNA) where: Base-Base interactions energy: -205.112 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.002 local terms energy: -90.136582 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -26.841 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: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -295.172608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.172608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.236002 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -82.460 Base-Backbone interact. energy: -0.119 local terms energy: -97.411406 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -25.784 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -279.391248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.391248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.624848 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -83.085 Base-Backbone interact. energy: -0.004 local terms energy: -81.381712 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -25.965 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: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -280.624508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.624508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.743600 (E_RNA) where: Base-Base interactions energy: -199.817 where: short stacking energy: -87.359 Base-Backbone interact. energy: -0.001 local terms energy: -80.925579 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -282.402650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.402650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.831085 (E_RNA) where: Base-Base interactions energy: -188.174 where: short stacking energy: -78.372 Base-Backbone interact. energy: -0.005 local terms energy: -94.652255 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -272.683479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.683479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.150359 (E_RNA) where: Base-Base interactions energy: -186.769 where: short stacking energy: -80.047 Base-Backbone interact. energy: -0.001 local terms energy: -86.380462 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -26.941 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: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -275.462220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.462220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.657866 (E_RNA) where: Base-Base interactions energy: -190.282 where: short stacking energy: -81.460 Base-Backbone interact. energy: -0.009 local terms energy: -85.366805 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -27.416 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: 10 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -214.895801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.895801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.534051 (E_RNA) where: Base-Base interactions energy: -143.303 where: short stacking energy: -57.950 Base-Backbone interact. energy: 0.731 local terms energy: -74.962417 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -17.070 Dist. restrs. and SS energy: 2.638 (S_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: 65 Temperature: 0.900000 Total energy: -306.931749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.931749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.027667 (E_RNA) where: Base-Base interactions energy: -213.714 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.019 local terms energy: -93.294386 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -27.103 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -297.568086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.568086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.643554 (E_RNA) where: Base-Base interactions energy: -211.656 where: short stacking energy: -91.328 Base-Backbone interact. energy: -0.072 local terms energy: -85.914823 where: bonds (distance) C4'-P energy: -13.012 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -24.406 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -295.993169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.993169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.195499 (E_RNA) where: Base-Base interactions energy: -202.839 where: short stacking energy: -84.982 Base-Backbone interact. energy: -0.099 local terms energy: -93.257189 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -291.392058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.820755 (E_RNA) where: Base-Base interactions energy: -197.483 where: short stacking energy: -87.179 Base-Backbone interact. energy: -0.460 local terms energy: -93.877557 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -27.892 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -285.103096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.103096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.171345 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -77.595 Base-Backbone interact. energy: -0.222 local terms energy: -93.691289 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -284.992374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.992374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.309434 (E_RNA) where: Base-Base interactions energy: -199.945 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.788 local terms energy: -84.576442 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -26.715 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: 6 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -294.951734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.951734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.078564 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -83.220 Base-Backbone interact. energy: -0.101 local terms energy: -94.651160 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -28.221 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -274.235002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.235002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.472785 (E_RNA) where: Base-Base interactions energy: -187.741 where: short stacking energy: -77.310 Base-Backbone interact. energy: -0.005 local terms energy: -86.726532 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -266.952442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.952442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.092048 (E_RNA) where: Base-Base interactions energy: -190.403 where: short stacking energy: -74.670 Base-Backbone interact. energy: -0.250 local terms energy: -76.439739 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -7.258 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -27.211 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: 10 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -228.529481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.529481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.964887 (E_RNA) where: Base-Base interactions energy: -152.245 where: short stacking energy: -67.602 Base-Backbone interact. energy: -0.017 local terms energy: -76.702979 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -9.911 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -304.495029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.495029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.573014 (E_RNA) where: Base-Base interactions energy: -210.229 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.005 local terms energy: -94.339728 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -29.438 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: 66 Temperature: 0.950000 Total energy: -308.771501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.771501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.874326 (E_RNA) where: Base-Base interactions energy: -213.559 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.000 local terms energy: -95.314890 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -293.574464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.574464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.684537 (E_RNA) where: Base-Base interactions energy: -207.419 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.000 local terms energy: -86.265001 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -286.738163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.738163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.040440 (E_RNA) where: Base-Base interactions energy: -194.894 where: short stacking energy: -89.654 Base-Backbone interact. energy: -0.009 local terms energy: -92.138020 where: bonds (distance) C4'-P energy: -17.671 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -26.238 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: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -285.728530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.728530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.173150 (E_RNA) where: Base-Base interactions energy: -199.177 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.005 local terms energy: -86.991488 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -15.348 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -27.455 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -281.599343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.599343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.964591 (E_RNA) where: Base-Base interactions energy: -198.507 where: short stacking energy: -91.106 Base-Backbone interact. energy: -0.135 local terms energy: -83.322886 where: bonds (distance) C4'-P energy: -13.577 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -26.500 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: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -277.972372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.972372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.198140 (E_RNA) where: Base-Base interactions energy: -193.737 where: short stacking energy: -77.971 Base-Backbone interact. energy: 0.988 local terms energy: -85.448436 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -26.162 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: 6 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -275.011834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.011834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.275697 (E_RNA) where: Base-Base interactions energy: -191.194 where: short stacking energy: -82.635 Base-Backbone interact. energy: -0.017 local terms energy: -84.064532 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -265.848895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.848895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.205069 (E_RNA) where: Base-Base interactions energy: -181.814 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.002 local terms energy: -84.389041 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -23.639 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: 66 Temperature: 1.350000 Total energy: -260.392695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.392695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.434870 (E_RNA) where: Base-Base interactions energy: -184.310 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.093 local terms energy: -76.031069 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -19.924 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -21.082 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: 1, replica: 8 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -306.849486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.849486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.996754 (E_RNA) where: Base-Base interactions energy: -211.682 where: short stacking energy: -91.236 Base-Backbone interact. energy: -0.051 local terms energy: -95.264138 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -296.317027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.317027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.705334 (E_RNA) where: Base-Base interactions energy: -207.357 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.000 local terms energy: -89.347939 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -25.608 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: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -293.739909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.739909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.994461 (E_RNA) where: Base-Base interactions energy: -200.274 where: short stacking energy: -87.029 Base-Backbone interact. energy: -0.001 local terms energy: -93.718805 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -24.130 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: 67 Temperature: 1.050000 Total energy: -287.223524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.223524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.311777 (E_RNA) where: Base-Base interactions energy: -191.055 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.000 local terms energy: -96.255982 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -293.083141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.083141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.518522 (E_RNA) where: Base-Base interactions energy: -201.940 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.011 local terms energy: -91.567876 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -276.992753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.992753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.303963 (E_RNA) where: Base-Base interactions energy: -190.240 where: short stacking energy: -87.308 Base-Backbone interact. energy: -0.199 local terms energy: -86.865077 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -28.589 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: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -274.472232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.472232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.496554 (E_RNA) where: Base-Base interactions energy: -188.589 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.014 local terms energy: -85.893684 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -23.755 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: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -281.763534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.763534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.882012 (E_RNA) where: Base-Base interactions energy: -188.889 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.347 local terms energy: -92.646178 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -28.096 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: 6 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -267.329850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.329850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.712814 (E_RNA) where: Base-Base interactions energy: -188.471 where: short stacking energy: -84.276 Base-Backbone interact. energy: -0.104 local terms energy: -79.138524 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -8.651 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -26.889 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: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -263.759042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.759042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.950405 (E_RNA) where: Base-Base interactions energy: -185.289 where: short stacking energy: -78.794 Base-Backbone interact. energy: -0.001 local terms energy: -78.660104 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -24.518 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -304.478194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.478194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.553786 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.123 local terms energy: -92.763166 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -28.991 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -297.481544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.481544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.604911 (E_RNA) where: Base-Base interactions energy: -205.914 where: short stacking energy: -88.069 Base-Backbone interact. energy: -0.001 local terms energy: -91.689446 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -25.793 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -292.533690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.586076 (E_RNA) where: Base-Base interactions energy: -201.782 where: short stacking energy: -89.945 Base-Backbone interact. energy: -0.082 local terms energy: -90.721814 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -27.703 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: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -289.332806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.332806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.469690 (E_RNA) where: Base-Base interactions energy: -199.034 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.136 local terms energy: -90.299637 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -29.416 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -289.197894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.197894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.215638 (E_RNA) where: Base-Base interactions energy: -193.334 where: short stacking energy: -80.554 Base-Backbone interact. energy: -0.603 local terms energy: -95.278583 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -26.120 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: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -284.606161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.606161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.995413 (E_RNA) where: Base-Base interactions energy: -194.081 where: short stacking energy: -79.590 Base-Backbone interact. energy: -0.045 local terms energy: -90.869107 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -278.078295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.078295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.205360 (E_RNA) where: Base-Base interactions energy: -192.218 where: short stacking energy: -86.700 Base-Backbone interact. energy: -0.104 local terms energy: -85.883471 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -272.788670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.788670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.788670 (E_RNA) where: Base-Base interactions energy: -181.275 where: short stacking energy: -79.560 Base-Backbone interact. energy: 1.184 local terms energy: -92.696982 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -27.047 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: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -269.292600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.292600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.484893 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.027 local terms energy: -81.344650 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -27.340 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -253.474597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.474597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.340538 (E_RNA) where: Base-Base interactions energy: -171.121 where: short stacking energy: -71.989 Base-Backbone interact. energy: -0.001 local terms energy: -83.217673 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -23.166 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -304.974032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.974032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.100937 (E_RNA) where: Base-Base interactions energy: -209.416 where: short stacking energy: -91.779 Base-Backbone interact. energy: -0.070 local terms energy: -95.614151 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -28.414 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -298.006648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.006648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.204459 (E_RNA) where: Base-Base interactions energy: -203.783 where: short stacking energy: -87.338 Base-Backbone interact. energy: -0.401 local terms energy: -94.019969 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -289.278218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.278218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.823404 (E_RNA) where: Base-Base interactions energy: -197.702 where: short stacking energy: -86.824 Base-Backbone interact. energy: -0.167 local terms energy: -91.954370 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -27.710 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -288.124251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.124251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.188560 (E_RNA) where: Base-Base interactions energy: -192.192 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.560 local terms energy: -95.436564 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -286.303642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.303642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.519426 (E_RNA) where: Base-Base interactions energy: -194.870 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.003 local terms energy: -91.645848 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -21.988 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: 10 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -282.725134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.725134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.940100 (E_RNA) where: Base-Base interactions energy: -196.611 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.090 local terms energy: -86.239027 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -285.739990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.739990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.971880 (E_RNA) where: Base-Base interactions energy: -203.782 where: short stacking energy: -87.378 Base-Backbone interact. energy: -1.080 local terms energy: -81.109951 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -24.386 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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -282.516169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.516169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.977977 (E_RNA) where: Base-Base interactions energy: -189.721 where: short stacking energy: -80.844 Base-Backbone interact. energy: -0.160 local terms energy: -93.096851 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: -25.143 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: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -270.704608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.704608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.933476 (E_RNA) where: Base-Base interactions energy: -191.376 where: short stacking energy: -76.496 Base-Backbone interact. energy: -0.011 local terms energy: -79.546654 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -22.287 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -250.564454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.564454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.851538 (E_RNA) where: Base-Base interactions energy: -179.471 where: short stacking energy: -68.408 Base-Backbone interact. energy: -0.324 local terms energy: -71.056928 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -11.376 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -24.045 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: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -314.001230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.001230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.123870 (E_RNA) where: Base-Base interactions energy: -218.630 where: short stacking energy: -98.317 Base-Backbone interact. energy: -0.037 local terms energy: -95.456818 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -29.920 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: 70 Temperature: 0.950000 Total energy: -297.315481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.315481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.446239 (E_RNA) where: Base-Base interactions energy: -202.298 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.152 local terms energy: -94.996579 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -19.875 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -28.521 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -295.252504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.252504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.676149 (E_RNA) where: Base-Base interactions energy: -200.211 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.001 local terms energy: -95.464789 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -23.996 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: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -298.323915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.323915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.760863 (E_RNA) where: Base-Base interactions energy: -208.514 where: short stacking energy: -89.642 Base-Backbone interact. energy: -0.002 local terms energy: -90.244962 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -27.414 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: 70 Temperature: 1.100000 Total energy: -283.312681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.312681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.657131 (E_RNA) where: Base-Base interactions energy: -200.269 where: short stacking energy: -88.025 Base-Backbone interact. energy: -0.586 local terms energy: -82.801898 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -26.798 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: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -280.161995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.161995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.365021 (E_RNA) where: Base-Base interactions energy: -201.652 where: short stacking energy: -84.682 Base-Backbone interact. energy: -0.003 local terms energy: -78.709555 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -278.001545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.001545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.355139 (E_RNA) where: Base-Base interactions energy: -187.696 where: short stacking energy: -79.779 Base-Backbone interact. energy: -0.048 local terms energy: -90.611321 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -25.980 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: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -267.445701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.445701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.583796 (E_RNA) where: Base-Base interactions energy: -183.442 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.024 local terms energy: -84.118235 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -21.730 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -256.636925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.636925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.063150 (E_RNA) where: Base-Base interactions energy: -179.960 where: short stacking energy: -79.351 Base-Backbone interact. energy: -0.325 local terms energy: -76.777944 where: bonds (distance) C4'-P energy: -10.508 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -24.042 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: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -266.204473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.204473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.521357 (E_RNA) where: Base-Base interactions energy: -184.488 where: short stacking energy: -76.792 Base-Backbone interact. energy: 2.394 local terms energy: -84.427170 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -26.544 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: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -302.456813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.456813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.469173 (E_RNA) where: Base-Base interactions energy: -213.378 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.015 local terms energy: -89.075621 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -27.283 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: 71 Temperature: 0.950000 Total energy: -296.153581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.153581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.233076 (E_RNA) where: Base-Base interactions energy: -200.995 where: short stacking energy: -85.925 Base-Backbone interact. energy: -0.001 local terms energy: -95.236779 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -26.417 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: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -290.389931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.389931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.711533 (E_RNA) where: Base-Base interactions energy: -197.718 where: short stacking energy: -86.669 Base-Backbone interact. energy: -0.087 local terms energy: -92.906073 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -296.080972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.080972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.441688 (E_RNA) where: Base-Base interactions energy: -202.702 where: short stacking energy: -88.445 Base-Backbone interact. energy: -0.056 local terms energy: -93.683962 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -286.968135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.968135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.061724 (E_RNA) where: Base-Base interactions energy: -201.058 where: short stacking energy: -83.464 Base-Backbone interact. energy: -0.045 local terms energy: -85.959310 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -286.916689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.916689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.571351 (E_RNA) where: Base-Base interactions energy: -197.087 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.652 local terms energy: -89.832889 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -25.538 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: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -277.231242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.231242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.681535 (E_RNA) where: Base-Base interactions energy: -192.727 where: short stacking energy: -87.016 Base-Backbone interact. energy: -0.577 local terms energy: -84.377410 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -18.262 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -276.841156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.841156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.014704 (E_RNA) where: Base-Base interactions energy: -192.115 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.000 local terms energy: -84.899709 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -235.719748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.719748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.809003 (E_RNA) where: Base-Base interactions energy: -160.399 where: short stacking energy: -69.501 Base-Backbone interact. energy: -0.692 local terms energy: -76.718601 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -262.492621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.492621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.671056 (E_RNA) where: Base-Base interactions energy: -183.797 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.132 local terms energy: -78.742316 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -25.869 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: 72 Temperature: 0.900000 Total energy: -305.786534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.786534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.804555 (E_RNA) where: Base-Base interactions energy: -211.247 where: short stacking energy: -90.729 Base-Backbone interact. energy: -0.332 local terms energy: -94.225002 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -26.223 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: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -296.204450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.291779 (E_RNA) where: Base-Base interactions energy: -210.134 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.464 local terms energy: -85.693774 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -24.791 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: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -295.591032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.591032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.853854 (E_RNA) where: Base-Base interactions energy: -203.695 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.002 local terms energy: -92.156553 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -25.329 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -290.083407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.083407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.162790 (E_RNA) where: Base-Base interactions energy: -204.683 where: short stacking energy: -88.462 Base-Backbone interact. energy: -0.021 local terms energy: -85.458677 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: -24.933 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: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -285.374947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.374947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.459829 (E_RNA) where: Base-Base interactions energy: -200.328 where: short stacking energy: -87.256 Base-Backbone interact. energy: 0.459 local terms energy: -85.590674 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -25.685 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -278.257637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.257637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.498753 (E_RNA) where: Base-Base interactions energy: -194.221 where: short stacking energy: -82.888 Base-Backbone interact. energy: 0.975 local terms energy: -85.253166 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -18.004 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -24.167 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: 9 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -275.990002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.990002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.123269 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -79.717 Base-Backbone interact. energy: -0.001 local terms energy: -84.486797 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -270.109658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.109658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.548378 (E_RNA) where: Base-Base interactions energy: -183.600 where: short stacking energy: -79.644 Base-Backbone interact. energy: 0.161 local terms energy: -87.108731 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -267.340197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.340197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.460070 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -82.214 Base-Backbone interact. energy: -0.043 local terms energy: -71.969689 where: bonds (distance) C4'-P energy: -9.020 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -25.865 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: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -221.995432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.995432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.697856 (E_RNA) where: Base-Base interactions energy: -151.014 where: short stacking energy: -59.283 Base-Backbone interact. energy: 5.889 local terms energy: -78.571953 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -19.587 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -304.869097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.869097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.232876 (E_RNA) where: Base-Base interactions energy: -207.469 where: short stacking energy: -92.422 Base-Backbone interact. energy: -0.325 local terms energy: -97.439537 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -27.475 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: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -294.169413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.169413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.345734 (E_RNA) where: Base-Base interactions energy: -199.675 where: short stacking energy: -85.385 Base-Backbone interact. energy: -0.321 local terms energy: -94.349581 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -27.222 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -291.963270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.963270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.166092 (E_RNA) where: Base-Base interactions energy: -204.764 where: short stacking energy: -87.286 Base-Backbone interact. energy: -0.001 local terms energy: -87.401256 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -27.304 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -293.351742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.351742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.356772 (E_RNA) where: Base-Base interactions energy: -207.480 where: short stacking energy: -86.554 Base-Backbone interact. energy: -0.234 local terms energy: -85.642806 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -26.004 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -288.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.989178 (E_RNA) where: Base-Base interactions energy: -200.017 where: short stacking energy: -87.322 Base-Backbone interact. energy: -0.412 local terms energy: -88.559801 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -25.894 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: 73 Temperature: 1.150000 Total energy: -280.553576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.553576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.834305 (E_RNA) where: Base-Base interactions energy: -194.567 where: short stacking energy: -83.585 Base-Backbone interact. energy: -0.116 local terms energy: -86.151856 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -8.368 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -275.798523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.798523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.340431 (E_RNA) where: Base-Base interactions energy: -190.296 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.003 local terms energy: -86.041932 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -264.809959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.809959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.085553 (E_RNA) where: Base-Base interactions energy: -181.585 where: short stacking energy: -82.350 Base-Backbone interact. energy: -0.591 local terms energy: -82.909772 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -24.863 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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -272.884267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.884267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.058682 (E_RNA) where: Base-Base interactions energy: -184.549 where: short stacking energy: -76.674 Base-Backbone interact. energy: -0.000 local terms energy: -88.509785 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -232.734841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.734841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.133233 (E_RNA) where: Base-Base interactions energy: -148.280 where: short stacking energy: -68.045 Base-Backbone interact. energy: -0.014 local terms energy: -88.839596 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -301.406473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.530854 (E_RNA) where: Base-Base interactions energy: -208.714 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.003 local terms energy: -92.814425 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -25.582 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: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -300.621894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.621894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.691767 (E_RNA) where: Base-Base interactions energy: -205.428 where: short stacking energy: -90.761 Base-Backbone interact. energy: -0.001 local terms energy: -95.262653 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -26.569 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -294.825452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.825452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.956326 (E_RNA) where: Base-Base interactions energy: -207.987 where: short stacking energy: -91.305 Base-Backbone interact. energy: -0.289 local terms energy: -86.680735 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.549 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -286.755120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.755120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.903119 (E_RNA) where: Base-Base interactions energy: -198.568 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.001 local terms energy: -88.334472 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -287.008848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.008848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.224685 (E_RNA) where: Base-Base interactions energy: -195.530 where: short stacking energy: -87.488 Base-Backbone interact. energy: -0.001 local terms energy: -91.694092 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -27.536 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: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -289.275076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.275076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.338319 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.305 local terms energy: -89.694353 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -26.798 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: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -282.407145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.407145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.569002 (E_RNA) where: Base-Base interactions energy: -196.425 where: short stacking energy: -85.521 Base-Backbone interact. energy: -0.076 local terms energy: -86.067816 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -275.151174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.151174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.347904 (E_RNA) where: Base-Base interactions energy: -186.127 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.312 local terms energy: -88.908855 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -217.527332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.527332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.486718 (E_RNA) where: Base-Base interactions energy: -148.737 where: short stacking energy: -59.423 Base-Backbone interact. energy: -0.178 local terms energy: -70.571302 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -247.368805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.368805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.513833 (E_RNA) where: Base-Base interactions energy: -176.199 where: short stacking energy: -74.564 Base-Backbone interact. energy: -0.122 local terms energy: -71.192450 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -10.332 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -8.886 tors. eta vs tors. theta energy: -21.031 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: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -303.624969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.624969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.791366 (E_RNA) where: Base-Base interactions energy: -213.998 where: short stacking energy: -95.684 Base-Backbone interact. energy: -0.283 local terms energy: -89.511172 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -27.314 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -297.871673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.871673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.959329 (E_RNA) where: Base-Base interactions energy: -202.872 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.050 local terms energy: -95.036489 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -27.458 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -296.308276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.308276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.368011 (E_RNA) where: Base-Base interactions energy: -200.493 where: short stacking energy: -84.863 Base-Backbone interact. energy: -0.091 local terms energy: -95.783630 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -29.035 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -293.933912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.933912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.104925 (E_RNA) where: Base-Base interactions energy: -198.880 where: short stacking energy: -85.717 Base-Backbone interact. energy: -0.091 local terms energy: -95.134240 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -281.099235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.099235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.175209 (E_RNA) where: Base-Base interactions energy: -196.725 where: short stacking energy: -86.467 Base-Backbone interact. energy: -0.101 local terms energy: -84.348979 where: bonds (distance) C4'-P energy: -9.530 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -26.214 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: 75 Temperature: 1.150000 Total energy: -283.982949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.982949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.472560 (E_RNA) where: Base-Base interactions energy: -193.113 where: short stacking energy: -83.095 Base-Backbone interact. energy: -0.310 local terms energy: -91.049084 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -24.336 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: 75 Temperature: 1.200000 Total energy: -278.070085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.070085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159962 (E_RNA) where: Base-Base interactions energy: -192.170 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.003 local terms energy: -85.986814 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -25.281 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -271.878066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.878066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.112105 (E_RNA) where: Base-Base interactions energy: -194.465 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.008 local terms energy: -77.639418 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -3.745 tors. eta vs tors. theta energy: -26.453 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -252.509387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.509387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.939204 (E_RNA) where: Base-Base interactions energy: -172.964 where: short stacking energy: -64.717 Base-Backbone interact. energy: -0.321 local terms energy: -79.654257 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -258.441809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.441809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.942181 (E_RNA) where: Base-Base interactions energy: -175.705 where: short stacking energy: -69.696 Base-Backbone interact. energy: -0.464 local terms energy: -82.773049 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -23.108 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -307.129783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.129783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.166523 (E_RNA) where: Base-Base interactions energy: -217.489 where: short stacking energy: -93.970 Base-Backbone interact. energy: -0.227 local terms energy: -89.450347 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -26.029 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: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -298.220936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.220936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.339918 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -91.018 Base-Backbone interact. energy: -0.002 local terms energy: -94.624350 where: bonds (distance) C4'-P energy: -12.757 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -26.381 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: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -295.120183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.120183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.170479 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -86.879 Base-Backbone interact. energy: -0.067 local terms energy: -91.208619 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -290.308513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.308513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.639126 (E_RNA) where: Base-Base interactions energy: -204.907 where: short stacking energy: -83.867 Base-Backbone interact. energy: -0.073 local terms energy: -85.659179 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -286.991318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.991318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.167341 (E_RNA) where: Base-Base interactions energy: -197.915 where: short stacking energy: -87.029 Base-Backbone interact. energy: 0.464 local terms energy: -89.716658 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -282.305209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.305209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.427931 (E_RNA) where: Base-Base interactions energy: -192.878 where: short stacking energy: -79.347 Base-Backbone interact. energy: -0.001 local terms energy: -89.548809 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -25.016 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: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -272.564908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.564908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.806702 (E_RNA) where: Base-Base interactions energy: -187.383 where: short stacking energy: -78.395 Base-Backbone interact. energy: -1.377 local terms energy: -84.047493 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -22.905 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: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -277.727744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.727744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.034373 (E_RNA) where: Base-Base interactions energy: -183.618 where: short stacking energy: -82.978 Base-Backbone interact. energy: -0.551 local terms energy: -93.865691 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -26.984 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -258.354083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.354083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.234169 (E_RNA) where: Base-Base interactions energy: -174.345 where: short stacking energy: -73.231 Base-Backbone interact. energy: 0.677 local terms energy: -85.566670 where: bonds (distance) C4'-P energy: -12.806 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -257.558381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.558381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.890314 (E_RNA) where: Base-Base interactions energy: -178.346 where: short stacking energy: -78.468 Base-Backbone interact. energy: -0.068 local terms energy: -79.476159 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -304.137980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.137980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.307883 (E_RNA) where: Base-Base interactions energy: -212.407 where: short stacking energy: -89.226 Base-Backbone interact. energy: 0.122 local terms energy: -92.022400 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -302.007519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.007519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.040693 (E_RNA) where: Base-Base interactions energy: -206.848 where: short stacking energy: -90.807 Base-Backbone interact. energy: -0.433 local terms energy: -94.759583 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -28.980 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -292.584576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.584576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.028388 (E_RNA) where: Base-Base interactions energy: -205.687 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.662 local terms energy: -86.679955 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -294.397155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.397155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.502232 (E_RNA) where: Base-Base interactions energy: -202.031 where: short stacking energy: -86.006 Base-Backbone interact. energy: -0.098 local terms energy: -92.373112 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -284.660144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.660144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.432344 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -86.776 Base-Backbone interact. energy: -0.330 local terms energy: -87.717173 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -28.827 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -287.320538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.320538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.356990 (E_RNA) where: Base-Base interactions energy: -202.130 where: short stacking energy: -87.545 Base-Backbone interact. energy: 1.018 local terms energy: -86.245426 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -26.261 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: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -271.852124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.852124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.885173 (E_RNA) where: Base-Base interactions energy: -190.347 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.002 local terms energy: -81.536612 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -272.350635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.350635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.731391 (E_RNA) where: Base-Base interactions energy: -192.945 where: short stacking energy: -83.194 Base-Backbone interact. energy: -0.066 local terms energy: -79.720386 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -10.912 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -269.036869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.036869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.136190 (E_RNA) where: Base-Base interactions energy: -182.685 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.047 local terms energy: -86.403996 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -26.959 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: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -268.631981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.631981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.898863 (E_RNA) where: Base-Base interactions energy: -193.590 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.104 local terms energy: -75.204589 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -16.826 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -21.068 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: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -303.260185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.260185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.328470 (E_RNA) where: Base-Base interactions energy: -211.026 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.756 local terms energy: -91.546493 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -26.805 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: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -297.071468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.071468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.107383 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -87.283 Base-Backbone interact. energy: -0.706 local terms energy: -92.446814 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -290.712634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.712634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.721954 (E_RNA) where: Base-Base interactions energy: -197.135 where: short stacking energy: -82.767 Base-Backbone interact. energy: -0.413 local terms energy: -93.174553 where: bonds (distance) C4'-P energy: -13.294 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -28.253 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: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -294.385907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.385907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.744775 (E_RNA) where: Base-Base interactions energy: -207.652 where: short stacking energy: -89.287 Base-Backbone interact. energy: -0.012 local terms energy: -87.081047 where: bonds (distance) C4'-P energy: -12.892 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -280.168070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.168070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.399152 (E_RNA) where: Base-Base interactions energy: -194.166 where: short stacking energy: -79.809 Base-Backbone interact. energy: -0.103 local terms energy: -86.130613 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -276.803754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.803754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.896716 (E_RNA) where: Base-Base interactions energy: -195.100 where: short stacking energy: -82.510 Base-Backbone interact. energy: -0.072 local terms energy: -81.724836 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -8.866 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -274.976885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.976885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.160996 (E_RNA) where: Base-Base interactions energy: -182.811 where: short stacking energy: -81.062 Base-Backbone interact. energy: 1.227 local terms energy: -93.577372 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -19.617 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -263.294507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.294507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.445043 (E_RNA) where: Base-Base interactions energy: -180.620 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.125 local terms energy: -82.700611 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -270.363738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.363738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.585588 (E_RNA) where: Base-Base interactions energy: -182.904 where: short stacking energy: -77.979 Base-Backbone interact. energy: -0.086 local terms energy: -87.595930 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -23.383 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: 4 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -274.363385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.363385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.389985 (E_RNA) where: Base-Base interactions energy: -189.131 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.018 local terms energy: -85.240936 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -24.208 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: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -303.442908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.442908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.569817 (E_RNA) where: Base-Base interactions energy: -218.480 where: short stacking energy: -90.974 Base-Backbone interact. energy: -0.004 local terms energy: -85.086535 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -295.700754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.700754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.906125 (E_RNA) where: Base-Base interactions energy: -202.954 where: short stacking energy: -89.668 Base-Backbone interact. energy: -0.403 local terms energy: -92.549091 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -296.142345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.142345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.320024 (E_RNA) where: Base-Base interactions energy: -204.333 where: short stacking energy: -91.993 Base-Backbone interact. energy: -0.001 local terms energy: -91.986191 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -18.400 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -25.325 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: 79 Temperature: 1.050000 Total energy: -288.513422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.513422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.585117 (E_RNA) where: Base-Base interactions energy: -200.466 where: short stacking energy: -86.212 Base-Backbone interact. energy: -0.005 local terms energy: -88.113807 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -27.200 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -285.528984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.528984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.599273 (E_RNA) where: Base-Base interactions energy: -193.281 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.356 local terms energy: -91.961578 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -23.901 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: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -279.921362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.921362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.185394 (E_RNA) where: Base-Base interactions energy: -189.733 where: short stacking energy: -77.014 Base-Backbone interact. energy: -1.170 local terms energy: -89.282127 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -7.189 tors. eta vs tors. theta energy: -27.664 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -279.640318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.640318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.872609 (E_RNA) where: Base-Base interactions energy: -191.505 where: short stacking energy: -79.738 Base-Backbone interact. energy: -0.046 local terms energy: -88.320696 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -24.892 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -279.607221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.695306 (E_RNA) where: Base-Base interactions energy: -186.656 where: short stacking energy: -81.234 Base-Backbone interact. energy: -0.613 local terms energy: -92.425848 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -24.707 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: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -271.702384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.702384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.303120 (E_RNA) where: Base-Base interactions energy: -181.398 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.056 local terms energy: -90.848597 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -26.650 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -266.911541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.911541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.985383 (E_RNA) where: Base-Base interactions energy: -182.803 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.003 local terms energy: -84.179318 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -24.667 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: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -303.405332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.405332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.485197 (E_RNA) where: Base-Base interactions energy: -209.746 where: short stacking energy: -89.981 Base-Backbone interact. energy: -0.096 local terms energy: -93.643232 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -18.518 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: -28.275 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: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -298.034781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.034781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.220676 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -95.378 Base-Backbone interact. energy: -0.001 local terms energy: -87.899085 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -25.390 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: 80 Temperature: 1.000000 Total energy: -291.624070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.624070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.977325 (E_RNA) where: Base-Base interactions energy: -202.507 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.001 local terms energy: -89.468883 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -300.259614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.259614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.407925 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -89.103 Base-Backbone interact. energy: -0.002 local terms energy: -91.826510 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -24.507 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -288.010905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.010905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.157574 (E_RNA) where: Base-Base interactions energy: -196.289 where: short stacking energy: -82.362 Base-Backbone interact. energy: -1.110 local terms energy: -90.758582 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -28.630 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -279.416159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.416159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.504093 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -79.391 Base-Backbone interact. energy: -0.098 local terms energy: -88.279592 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -25.386 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: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -282.505630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.505630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.522821 (E_RNA) where: Base-Base interactions energy: -198.317 where: short stacking energy: -79.470 Base-Backbone interact. energy: 1.111 local terms energy: -85.316561 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -23.288 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -280.131263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.131263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.361103 (E_RNA) where: Base-Base interactions energy: -197.652 where: short stacking energy: -86.570 Base-Backbone interact. energy: 0.151 local terms energy: -82.860733 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -17.943 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -276.921977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.921977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.004061 (E_RNA) where: Base-Base interactions energy: -194.125 where: short stacking energy: -83.412 Base-Backbone interact. energy: -0.051 local terms energy: -82.828660 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -23.436 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: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -274.308247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.308247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.520863 (E_RNA) where: Base-Base interactions energy: -192.326 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.664 local terms energy: -81.530229 where: bonds (distance) C4'-P energy: -11.497 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -25.395 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: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -301.638115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.638115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.723250 (E_RNA) where: Base-Base interactions energy: -210.132 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.075 local terms energy: -91.516068 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -27.005 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -300.491496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.491496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.684471 (E_RNA) where: Base-Base interactions energy: -207.570 where: short stacking energy: -87.025 Base-Backbone interact. energy: 0.019 local terms energy: -93.133664 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -292.957872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.957872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.988713 (E_RNA) where: Base-Base interactions energy: -199.852 where: short stacking energy: -88.242 Base-Backbone interact. energy: -1.158 local terms energy: -91.978678 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -28.098 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: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -289.356082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.356082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.871563 (E_RNA) where: Base-Base interactions energy: -202.537 where: short stacking energy: -92.142 Base-Backbone interact. energy: -0.105 local terms energy: -87.230196 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -27.253 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -289.980478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.980478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.484260 (E_RNA) where: Base-Base interactions energy: -196.491 where: short stacking energy: -88.483 Base-Backbone interact. energy: 0.067 local terms energy: -94.060856 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -7.983 tors. eta vs tors. theta energy: -25.791 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: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -281.839334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.839334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.007830 (E_RNA) where: Base-Base interactions energy: -199.412 where: short stacking energy: -85.426 Base-Backbone interact. energy: 0.205 local terms energy: -82.800405 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -11.391 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -24.219 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: 81 Temperature: 1.200000 Total energy: -282.454101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.454101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.678911 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.051 local terms energy: -90.091326 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -271.804887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.804887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.238753 (E_RNA) where: Base-Base interactions energy: -185.006 where: short stacking energy: -82.778 Base-Backbone interact. energy: -0.615 local terms energy: -86.617668 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -10.998 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -27.332 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -272.372582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.372582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.728131 (E_RNA) where: Base-Base interactions energy: -191.789 where: short stacking energy: -78.320 Base-Backbone interact. energy: -0.004 local terms energy: -80.934341 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -23.939 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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -256.588351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.588351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.190779 (E_RNA) where: Base-Base interactions energy: -178.534 where: short stacking energy: -69.279 Base-Backbone interact. energy: -0.067 local terms energy: -78.590260 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -11.141 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -26.871 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: 82 Temperature: 0.900000 Total energy: -306.071063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.071063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.457040 (E_RNA) where: Base-Base interactions energy: -207.084 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.100 local terms energy: -99.273553 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -298.285519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.285519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.439473 (E_RNA) where: Base-Base interactions energy: -210.300 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.003 local terms energy: -88.135799 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -295.705056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.705056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.843224 (E_RNA) where: Base-Base interactions energy: -198.661 where: short stacking energy: -86.467 Base-Backbone interact. energy: -0.645 local terms energy: -96.537252 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -15.747 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.988 tors. eta vs tors. theta energy: -27.611 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: 82 Temperature: 1.050000 Total energy: -287.279141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.279141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.359960 (E_RNA) where: Base-Base interactions energy: -196.914 where: short stacking energy: -85.097 Base-Backbone interact. energy: -0.200 local terms energy: -90.245483 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -285.782542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.782542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.968468 (E_RNA) where: Base-Base interactions energy: -205.623 where: short stacking energy: -83.835 Base-Backbone interact. energy: -0.253 local terms energy: -80.092095 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -8.234 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -24.170 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: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -283.372389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.372389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.121099 (E_RNA) where: Base-Base interactions energy: -201.067 where: short stacking energy: -93.395 Base-Backbone interact. energy: -0.045 local terms energy: -83.009519 where: bonds (distance) C4'-P energy: -13.878 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -24.857 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: 7, replica: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -275.079308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.079308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.334707 (E_RNA) where: Base-Base interactions energy: -188.359 where: short stacking energy: -80.844 Base-Backbone interact. energy: 0.217 local terms energy: -87.192011 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -27.315 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -277.488262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.488262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.641892 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -78.835 Base-Backbone interact. energy: -0.485 local terms energy: -89.011667 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -23.896 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: 82 Temperature: 1.300000 Total energy: -261.468636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.468636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.653366 (E_RNA) where: Base-Base interactions energy: -175.665 where: short stacking energy: -80.645 Base-Backbone interact. energy: -0.097 local terms energy: -85.891122 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -15.606 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -260.785892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.785892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.914992 (E_RNA) where: Base-Base interactions energy: -184.299 where: short stacking energy: -73.539 Base-Backbone interact. energy: -0.167 local terms energy: -76.448784 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -10.806 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -23.526 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: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -301.179626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.179626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.531758 (E_RNA) where: Base-Base interactions energy: -210.809 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.435 local terms energy: -90.287418 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -12.698 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -26.242 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -301.364376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.364376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.364376 (E_RNA) where: Base-Base interactions energy: -207.081 where: short stacking energy: -89.311 Base-Backbone interact. energy: 0.199 local terms energy: -94.482367 where: bonds (distance) C4'-P energy: -13.451 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -26.602 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: 83 Temperature: 1.000000 Total energy: -294.315574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.315574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.486312 (E_RNA) where: Base-Base interactions energy: -202.578 where: short stacking energy: -89.765 Base-Backbone interact. energy: -0.000 local terms energy: -91.907957 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -28.399 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -291.952119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.952119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.000815 (E_RNA) where: Base-Base interactions energy: -207.344 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.001 local terms energy: -84.655614 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -27.739 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: 83 Temperature: 1.100000 Total energy: -292.906211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.906211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.354555 (E_RNA) where: Base-Base interactions energy: -197.045 where: short stacking energy: -88.746 Base-Backbone interact. energy: 0.460 local terms energy: -96.769115 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -27.041 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -287.353270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.353270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.416020 (E_RNA) where: Base-Base interactions energy: -195.724 where: short stacking energy: -85.125 Base-Backbone interact. energy: -0.103 local terms energy: -91.588635 where: bonds (distance) C4'-P energy: -16.337 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -276.272562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.272562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.570700 (E_RNA) where: Base-Base interactions energy: -193.062 where: short stacking energy: -85.530 Base-Backbone interact. energy: -0.137 local terms energy: -83.371832 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -1.459 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -275.954539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.954539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.169364 (E_RNA) where: Base-Base interactions energy: -195.633 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.123 local terms energy: -80.412998 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -25.647 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -273.230816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.230816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.655893 (E_RNA) where: Base-Base interactions energy: -188.837 where: short stacking energy: -80.703 Base-Backbone interact. energy: -0.102 local terms energy: -84.716975 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -24.735 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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -246.779820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.779820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.482813 (E_RNA) where: Base-Base interactions energy: -167.849 where: short stacking energy: -73.678 Base-Backbone interact. energy: 0.028 local terms energy: -80.662632 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -299.347982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.347982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.564192 (E_RNA) where: Base-Base interactions energy: -204.558 where: short stacking energy: -92.107 Base-Backbone interact. energy: -0.309 local terms energy: -94.697108 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -305.066868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.066868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.205834 (E_RNA) where: Base-Base interactions energy: -211.045 where: short stacking energy: -87.372 Base-Backbone interact. energy: -0.599 local terms energy: -93.562301 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -29.261 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: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -292.927622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.927622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.167456 (E_RNA) where: Base-Base interactions energy: -206.679 where: short stacking energy: -90.231 Base-Backbone interact. energy: -0.005 local terms energy: -86.484050 where: bonds (distance) C4'-P energy: -8.220 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -9.178 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -294.772564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.772564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.826530 (E_RNA) where: Base-Base interactions energy: -198.922 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.437 local terms energy: -95.467715 where: bonds (distance) C4'-P energy: -16.415 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -27.876 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: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -280.151137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.151137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.199977 (E_RNA) where: Base-Base interactions energy: -196.511 where: short stacking energy: -84.513 Base-Backbone interact. energy: -0.001 local terms energy: -83.687914 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -278.479740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.479740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.814611 (E_RNA) where: Base-Base interactions energy: -189.483 where: short stacking energy: -80.215 Base-Backbone interact. energy: -0.015 local terms energy: -89.316969 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -25.239 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -281.594117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.594117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.857631 (E_RNA) where: Base-Base interactions energy: -188.793 where: short stacking energy: -77.552 Base-Backbone interact. energy: -0.260 local terms energy: -92.804899 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -26.351 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: 8, replica: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -278.023887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.023887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.307579 (E_RNA) where: Base-Base interactions energy: -194.187 where: short stacking energy: -79.628 Base-Backbone interact. energy: -0.091 local terms energy: -84.029066 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -28.070 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: 9, replica: 3 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -259.560759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.560759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.413736 (E_RNA) where: Base-Base interactions energy: -178.912 where: short stacking energy: -77.667 Base-Backbone interact. energy: -0.073 local terms energy: -81.428457 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -12.714 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -210.343264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.343264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.541566 (E_RNA) where: Base-Base interactions energy: -139.915 where: short stacking energy: -60.146 Base-Backbone interact. energy: -0.460 local terms energy: -74.166574 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 4.198 (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: 85 Temperature: 0.900000 Total energy: -302.205340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.205340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.341821 (E_RNA) where: Base-Base interactions energy: -212.421 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.033 local terms energy: -89.887080 where: bonds (distance) C4'-P energy: -17.037 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -301.541160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.541160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.757443 (E_RNA) where: Base-Base interactions energy: -207.575 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.042 local terms energy: -94.140502 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -24.234 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: 5 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -293.466282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.466282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.750883 (E_RNA) where: Base-Base interactions energy: -201.745 where: short stacking energy: -92.043 Base-Backbone interact. energy: -0.173 local terms energy: -91.833505 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -27.240 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -293.067260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.067260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.134561 (E_RNA) where: Base-Base interactions energy: -204.181 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.796 local terms energy: -88.157974 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -25.844 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: 85 Temperature: 1.100000 Total energy: -280.687551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.687551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.873398 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -86.037 Base-Backbone interact. energy: -0.001 local terms energy: -86.165781 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -25.601 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: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -281.083899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.083899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.138804 (E_RNA) where: Base-Base interactions energy: -198.161 where: short stacking energy: -79.956 Base-Backbone interact. energy: -0.250 local terms energy: -82.727422 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -26.103 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: 85 Temperature: 1.200000 Total energy: -280.781496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.781496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.801635 (E_RNA) where: Base-Base interactions energy: -200.854 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.065 local terms energy: -79.882968 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -276.226073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.226073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.306914 (E_RNA) where: Base-Base interactions energy: -189.020 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.003 local terms energy: -87.283715 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -25.232 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: 3 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -264.573092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.903084 (E_RNA) where: Base-Base interactions energy: -185.149 where: short stacking energy: -76.707 Base-Backbone interact. energy: -0.013 local terms energy: -79.740894 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -21.612 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: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -261.377398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.297060 (E_RNA) where: Base-Base interactions energy: -179.246 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.380 local terms energy: -82.671061 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -303.893823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.893823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.961906 (E_RNA) where: Base-Base interactions energy: -212.344 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.221 local terms energy: -91.397067 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -23.882 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -301.497120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.497120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.683303 (E_RNA) where: Base-Base interactions energy: -205.926 where: short stacking energy: -94.369 Base-Backbone interact. energy: -0.007 local terms energy: -95.751002 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -27.322 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: 5 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -293.090283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.090283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.122778 (E_RNA) where: Base-Base interactions energy: -204.834 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.002 local terms energy: -88.287398 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -26.529 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: 86 Temperature: 1.050000 Total energy: -293.322479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.322479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.345353 (E_RNA) where: Base-Base interactions energy: -204.012 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.000 local terms energy: -89.332937 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -26.735 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: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -280.649002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.649002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.174944 (E_RNA) where: Base-Base interactions energy: -194.608 where: short stacking energy: -86.059 Base-Backbone interact. energy: -0.013 local terms energy: -86.554531 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -26.953 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -284.254992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.254992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.579104 (E_RNA) where: Base-Base interactions energy: -192.061 where: short stacking energy: -81.235 Base-Backbone interact. energy: -0.513 local terms energy: -92.005431 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -23.501 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: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -276.398924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.398924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.543293 (E_RNA) where: Base-Base interactions energy: -191.099 where: short stacking energy: -80.219 Base-Backbone interact. energy: -0.029 local terms energy: -85.415337 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -23.833 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -268.673502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.673502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.793870 (E_RNA) where: Base-Base interactions energy: -189.814 where: short stacking energy: -80.427 Base-Backbone interact. energy: -0.055 local terms energy: -78.925637 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -264.687225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.687225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.912460 (E_RNA) where: Base-Base interactions energy: -184.578 where: short stacking energy: -74.409 Base-Backbone interact. energy: -0.042 local terms energy: -80.292560 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -23.644 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: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -211.801434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.801434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.985819 (E_RNA) where: Base-Base interactions energy: -135.018 where: short stacking energy: -65.175 Base-Backbone interact. energy: 0.260 local terms energy: -79.227591 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -299.566532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.566532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.622533 (E_RNA) where: Base-Base interactions energy: -206.197 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.074 local terms energy: -93.351099 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -27.431 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: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -297.767008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.767008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.778916 (E_RNA) where: Base-Base interactions energy: -208.317 where: short stacking energy: -91.247 Base-Backbone interact. energy: -0.097 local terms energy: -89.364845 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -27.996 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -295.988282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.988282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.065615 (E_RNA) where: Base-Base interactions energy: -201.213 where: short stacking energy: -89.720 Base-Backbone interact. energy: -0.097 local terms energy: -94.755755 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -27.141 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: 1 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -289.579579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.579579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.731773 (E_RNA) where: Base-Base interactions energy: -200.668 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.094 local terms energy: -88.969386 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -25.256 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -293.169205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.169205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.325919 (E_RNA) where: Base-Base interactions energy: -201.824 where: short stacking energy: -81.152 Base-Backbone interact. energy: 0.741 local terms energy: -92.243400 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -285.607153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.607153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.807133 (E_RNA) where: Base-Base interactions energy: -203.668 where: short stacking energy: -87.820 Base-Backbone interact. energy: 1.081 local terms energy: -83.220323 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -27.299 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: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -280.280175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.280175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.431149 (E_RNA) where: Base-Base interactions energy: -192.717 where: short stacking energy: -84.981 Base-Backbone interact. energy: 0.953 local terms energy: -88.666971 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -24.369 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -260.997044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.997044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.240546 (E_RNA) where: Base-Base interactions energy: -176.443 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.541 local terms energy: -84.256333 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -19.654 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -258.238512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.238512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.859214 (E_RNA) where: Base-Base interactions energy: -176.382 where: short stacking energy: -73.463 Base-Backbone interact. energy: -0.177 local terms energy: -82.300646 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -23.006 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: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -218.407945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.407945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.333914 (E_RNA) where: Base-Base interactions energy: -134.705 where: short stacking energy: -58.451 Base-Backbone interact. energy: -0.405 local terms energy: -84.223934 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -300.906582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.906582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.161631 (E_RNA) where: Base-Base interactions energy: -205.494 where: short stacking energy: -90.098 Base-Backbone interact. energy: -0.171 local terms energy: -95.496767 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -29.410 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -306.679546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.679546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.810546 (E_RNA) where: Base-Base interactions energy: -205.487 where: short stacking energy: -86.440 Base-Backbone interact. energy: -0.001 local terms energy: -101.321990 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -297.580941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.580941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.593166 (E_RNA) where: Base-Base interactions energy: -206.605 where: short stacking energy: -89.719 Base-Backbone interact. energy: -0.052 local terms energy: -90.936337 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -290.569085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.569085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.695846 (E_RNA) where: Base-Base interactions energy: -201.508 where: short stacking energy: -85.867 Base-Backbone interact. energy: -0.002 local terms energy: -89.185263 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -25.921 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -281.732710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.732710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.138971 (E_RNA) where: Base-Base interactions energy: -187.076 where: short stacking energy: -84.731 Base-Backbone interact. energy: -1.063 local terms energy: -93.999177 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -25.636 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -277.860698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.860698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.353377 (E_RNA) where: Base-Base interactions energy: -193.604 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.009 local terms energy: -84.739592 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -20.465 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -276.205891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.205891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.390157 (E_RNA) where: Base-Base interactions energy: -188.721 where: short stacking energy: -80.843 Base-Backbone interact. energy: -0.011 local terms energy: -87.658202 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -20.809 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: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -270.152970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.152970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.472211 (E_RNA) where: Base-Base interactions energy: -189.190 where: short stacking energy: -79.603 Base-Backbone interact. energy: -0.002 local terms energy: -81.280304 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -15.941 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -22.214 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -233.546080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.546080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.457143 (E_RNA) where: Base-Base interactions energy: -166.147 where: short stacking energy: -66.712 Base-Backbone interact. energy: -0.348 local terms energy: -67.962064 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -11.058 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -19.311 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -265.282154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.282154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.409964 (E_RNA) where: Base-Base interactions energy: -175.768 where: short stacking energy: -73.284 Base-Backbone interact. energy: -0.026 local terms energy: -89.615674 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -23.865 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: 9 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -306.730395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.730395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.750637 (E_RNA) where: Base-Base interactions energy: -213.489 where: short stacking energy: -91.512 Base-Backbone interact. energy: 0.399 local terms energy: -93.660854 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -27.026 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -293.184220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.184220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.369269 (E_RNA) where: Base-Base interactions energy: -200.045 where: short stacking energy: -89.361 Base-Backbone interact. energy: -0.017 local terms energy: -93.307443 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -25.857 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: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -294.136896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.136896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.164407 (E_RNA) where: Base-Base interactions energy: -206.255 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.003 local terms energy: -87.906112 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -293.164919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.164919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.219787 (E_RNA) where: Base-Base interactions energy: -201.651 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.001 local terms energy: -91.568161 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -25.668 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: 89 Temperature: 1.100000 Total energy: -284.542599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.542599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.559319 (E_RNA) where: Base-Base interactions energy: -201.406 where: short stacking energy: -84.436 Base-Backbone interact. energy: -0.111 local terms energy: -83.042276 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -26.094 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: 6 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -277.634711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.634711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.191076 (E_RNA) where: Base-Base interactions energy: -188.521 where: short stacking energy: -89.006 Base-Backbone interact. energy: -0.000 local terms energy: -89.669224 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -282.772899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.772899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.851973 (E_RNA) where: Base-Base interactions energy: -200.546 where: short stacking energy: -85.459 Base-Backbone interact. energy: -0.099 local terms energy: -82.207477 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -26.405 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: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -268.282353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.282353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.419425 (E_RNA) where: Base-Base interactions energy: -188.456 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.031 local terms energy: -79.932660 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -23.297 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: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -262.301722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.301722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.534911 (E_RNA) where: Base-Base interactions energy: -178.464 where: short stacking energy: -70.116 Base-Backbone interact. energy: -0.061 local terms energy: -84.009693 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -26.389 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: 3 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -258.869210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.869210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.740281 (E_RNA) where: Base-Base interactions energy: -175.939 where: short stacking energy: -72.194 Base-Backbone interact. energy: -0.113 local terms energy: -83.688703 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -6.961 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -305.868639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.868639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.962910 (E_RNA) where: Base-Base interactions energy: -208.469 where: short stacking energy: -90.107 Base-Backbone interact. energy: -0.210 local terms energy: -97.284317 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -28.657 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: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -300.354567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.354567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.821832 (E_RNA) where: Base-Base interactions energy: -205.059 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.089 local terms energy: -95.673188 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -29.295 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -295.287494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.287494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.291692 (E_RNA) where: Base-Base interactions energy: -202.321 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.001 local terms energy: -92.969848 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -288.726462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.726462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.034682 (E_RNA) where: Base-Base interactions energy: -198.735 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.001 local terms energy: -90.298819 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -26.351 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -288.190160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.190160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.364997 (E_RNA) where: Base-Base interactions energy: -203.425 where: short stacking energy: -86.319 Base-Backbone interact. energy: -0.004 local terms energy: -84.935761 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -28.032 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: 90 Temperature: 1.150000 Total energy: -280.225235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.225235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.771937 (E_RNA) where: Base-Base interactions energy: -193.658 where: short stacking energy: -85.270 Base-Backbone interact. energy: -0.728 local terms energy: -86.386261 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -26.236 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: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -280.450849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.450849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.781988 (E_RNA) where: Base-Base interactions energy: -188.958 where: short stacking energy: -77.124 Base-Backbone interact. energy: -0.020 local terms energy: -91.803926 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -265.833795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.833795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.140494 (E_RNA) where: Base-Base interactions energy: -180.379 where: short stacking energy: -72.711 Base-Backbone interact. energy: -0.773 local terms energy: -84.989321 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -271.852218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.852218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.935488 (E_RNA) where: Base-Base interactions energy: -186.993 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.001 local terms energy: -84.942010 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -25.295 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: 3 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -257.999431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.999431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.287283 (E_RNA) where: Base-Base interactions energy: -174.398 where: short stacking energy: -69.833 Base-Backbone interact. energy: 0.054 local terms energy: -83.943209 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -300.198972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.198972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.404106 (E_RNA) where: Base-Base interactions energy: -203.831 where: short stacking energy: -89.160 Base-Backbone interact. energy: -0.038 local terms energy: -96.535357 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -24.872 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -297.309521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.309521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.407829 (E_RNA) where: Base-Base interactions energy: -202.590 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.019 local terms energy: -94.798416 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -26.241 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: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -293.409927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.409927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.513081 (E_RNA) where: Base-Base interactions energy: -200.626 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.002 local terms energy: -92.884623 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -26.935 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: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -289.343420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.343420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.542624 (E_RNA) where: Base-Base interactions energy: -198.692 where: short stacking energy: -85.238 Base-Backbone interact. energy: -0.222 local terms energy: -90.628831 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -27.081 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: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -285.944986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.944986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.239918 (E_RNA) where: Base-Base interactions energy: -199.548 where: short stacking energy: -87.555 Base-Backbone interact. energy: -0.167 local terms energy: -86.525285 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -22.985 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -276.362885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.362885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.481443 (E_RNA) where: Base-Base interactions energy: -185.121 where: short stacking energy: -77.147 Base-Backbone interact. energy: -0.108 local terms energy: -91.252381 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -28.032 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -276.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.355192 (E_RNA) where: Base-Base interactions energy: -190.757 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.354 local terms energy: -85.244260 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.111 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -22.323 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: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -266.322006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.322006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.374936 (E_RNA) where: Base-Base interactions energy: -184.178 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.262 local terms energy: -81.934788 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -24.750 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -271.995769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.995769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.273040 (E_RNA) where: Base-Base interactions energy: -189.918 where: short stacking energy: -80.678 Base-Backbone interact. energy: -0.336 local terms energy: -82.019673 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -24.310 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -267.961512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.961512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.077649 (E_RNA) where: Base-Base interactions energy: -182.979 where: short stacking energy: -81.710 Base-Backbone interact. energy: -0.001 local terms energy: -85.097442 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -26.569 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: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -300.258901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.258901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.302282 (E_RNA) where: Base-Base interactions energy: -202.710 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.239 local terms energy: -97.353164 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -28.362 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: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -303.314075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.314075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.583309 (E_RNA) where: Base-Base interactions energy: -208.161 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.076 local terms energy: -95.346845 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -29.158 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: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -294.619326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.619326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.693115 (E_RNA) where: Base-Base interactions energy: -200.244 where: short stacking energy: -87.446 Base-Backbone interact. energy: -0.003 local terms energy: -94.446009 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -26.254 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: 92 Temperature: 1.050000 Total energy: -292.635857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.635857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.943952 (E_RNA) where: Base-Base interactions energy: -197.634 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.038 local terms energy: -95.271148 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -281.315094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.315094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.587035 (E_RNA) where: Base-Base interactions energy: -194.064 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.042 local terms energy: -87.480700 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -27.002 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -279.235089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.235089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.542167 (E_RNA) where: Base-Base interactions energy: -193.932 where: short stacking energy: -81.116 Base-Backbone interact. energy: -0.283 local terms energy: -86.327296 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 1.307 (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: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -277.115656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.115656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.252199 (E_RNA) where: Base-Base interactions energy: -198.940 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.009 local terms energy: -78.302907 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -21.718 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: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -271.151908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.151908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.263978 (E_RNA) where: Base-Base interactions energy: -194.774 where: short stacking energy: -78.738 Base-Backbone interact. energy: -0.007 local terms energy: -76.483166 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -23.150 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: 10 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -267.560154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.560154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.650057 (E_RNA) where: Base-Base interactions energy: -186.676 where: short stacking energy: -76.981 Base-Backbone interact. energy: -0.016 local terms energy: -80.958176 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -272.688085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.688085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.764182 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -78.321 Base-Backbone interact. energy: 0.838 local terms energy: -89.403644 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -23.833 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -298.727858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.727858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.884700 (E_RNA) where: Base-Base interactions energy: -205.307 where: short stacking energy: -89.149 Base-Backbone interact. energy: -0.630 local terms energy: -92.947063 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -292.330190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.330190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.680026 (E_RNA) where: Base-Base interactions energy: -199.178 where: short stacking energy: -86.278 Base-Backbone interact. energy: -0.580 local terms energy: -92.921674 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -26.962 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: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -297.986935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.986935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.003511 (E_RNA) where: Base-Base interactions energy: -210.089 where: short stacking energy: -89.026 Base-Backbone interact. energy: -0.001 local terms energy: -87.913528 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -17.845 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -28.082 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -291.833587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.833587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.457572 (E_RNA) where: Base-Base interactions energy: -198.695 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.102 local terms energy: -93.660497 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -279.496391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.496391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.773494 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -83.264 Base-Backbone interact. energy: -0.012 local terms energy: -81.890281 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -280.006133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.006133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.286898 (E_RNA) where: Base-Base interactions energy: -190.507 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.100 local terms energy: -89.680183 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -276.799061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.799061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.887562 (E_RNA) where: Base-Base interactions energy: -190.096 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.042 local terms energy: -86.749146 where: bonds (distance) C4'-P energy: -13.571 bonds (distance) P-C4' energy: -19.559 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -23.936 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -274.408875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.408875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.442334 (E_RNA) where: Base-Base interactions energy: -193.957 where: short stacking energy: -78.761 Base-Backbone interact. energy: -0.754 local terms energy: -79.731204 where: bonds (distance) C4'-P energy: -16.449 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -2.992 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -269.997006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.997006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.094223 (E_RNA) where: Base-Base interactions energy: -186.575 where: short stacking energy: -77.650 Base-Backbone interact. energy: -0.034 local terms energy: -83.484892 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -26.759 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: 3 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -273.442107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.442107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.964189 (E_RNA) where: Base-Base interactions energy: -187.302 where: short stacking energy: -83.808 Base-Backbone interact. energy: -1.242 local terms energy: -85.420019 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -25.439 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: 94 Temperature: 0.900000 Total energy: -298.967418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.967418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.203788 (E_RNA) where: Base-Base interactions energy: -198.384 where: short stacking energy: -87.060 Base-Backbone interact. energy: -0.010 local terms energy: -100.809610 where: bonds (distance) C4'-P energy: -18.461 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -299.594485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.594485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.938544 (E_RNA) where: Base-Base interactions energy: -206.745 where: short stacking energy: -89.408 Base-Backbone interact. energy: -0.234 local terms energy: -92.959089 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -25.673 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -290.895427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.895427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.063387 (E_RNA) where: Base-Base interactions energy: -199.917 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.001 local terms energy: -91.146117 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -298.084178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.084178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.203366 (E_RNA) where: Base-Base interactions energy: -200.257 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.001 local terms energy: -97.945735 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -26.090 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: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -291.630618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.630618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.824090 (E_RNA) where: Base-Base interactions energy: -202.523 where: short stacking energy: -87.686 Base-Backbone interact. energy: -0.000 local terms energy: -89.300362 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -26.830 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -285.742892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.742892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.831033 (E_RNA) where: Base-Base interactions energy: -191.705 where: short stacking energy: -83.968 Base-Backbone interact. energy: -0.004 local terms energy: -94.121491 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.456 tors. eta vs tors. theta energy: -27.931 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -276.021363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.021363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.021363 (E_RNA) where: Base-Base interactions energy: -199.987 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.037 local terms energy: -75.997651 where: bonds (distance) C4'-P energy: -6.796 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -26.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -268.734239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.734239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.027545 (E_RNA) where: Base-Base interactions energy: -190.149 where: short stacking energy: -81.394 Base-Backbone interact. energy: -0.016 local terms energy: -78.862155 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -5.943 tors. eta vs tors. theta energy: -26.484 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -267.339614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.339614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.536015 (E_RNA) where: Base-Base interactions energy: -190.023 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.064 local terms energy: -77.448986 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -22.915 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -268.801762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.801762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.905724 (E_RNA) where: Base-Base interactions energy: -192.039 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.078 local terms energy: -76.788737 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -300.579448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.579448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.587469 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -93.559 Base-Backbone interact. energy: -0.041 local terms energy: -91.379272 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -22.760 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -300.799828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.799828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.153037 (E_RNA) where: Base-Base interactions energy: -211.440 where: short stacking energy: -94.744 Base-Backbone interact. energy: -0.001 local terms energy: -89.712047 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -294.859647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.859647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.049214 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -87.080 Base-Backbone interact. energy: -0.498 local terms energy: -93.808383 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -27.610 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -294.212881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.212881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.222540 (E_RNA) where: Base-Base interactions energy: -208.505 where: short stacking energy: -93.163 Base-Backbone interact. energy: -0.096 local terms energy: -85.622083 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -28.529 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -287.948158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.948158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.099361 (E_RNA) where: Base-Base interactions energy: -201.666 where: short stacking energy: -85.602 Base-Backbone interact. energy: -0.001 local terms energy: -86.432577 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -25.230 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: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -286.130407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.130407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.269738 (E_RNA) where: Base-Base interactions energy: -198.022 where: short stacking energy: -85.812 Base-Backbone interact. energy: -0.102 local terms energy: -88.145774 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -272.927895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.927895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.293083 (E_RNA) where: Base-Base interactions energy: -187.004 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.125 local terms energy: -86.163799 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -26.532 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: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -273.663717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.663717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.802891 (E_RNA) where: Base-Base interactions energy: -196.365 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.424 local terms energy: -77.013147 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -9.664 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -269.207971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.207971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.365834 (E_RNA) where: Base-Base interactions energy: -188.319 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.103 local terms energy: -80.944390 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -28.636 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -257.834063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.834063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.971764 (E_RNA) where: Base-Base interactions energy: -182.496 where: short stacking energy: -74.165 Base-Backbone interact. energy: -0.173 local terms energy: -75.302122 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -12.923 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -23.420 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: 9 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -302.058655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.058655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.124426 (E_RNA) where: Base-Base interactions energy: -206.961 where: short stacking energy: -90.666 Base-Backbone interact. energy: -0.550 local terms energy: -94.613131 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -297.069750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.069750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.371641 (E_RNA) where: Base-Base interactions energy: -202.650 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.101 local terms energy: -94.620746 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -28.636 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: 96 Temperature: 1.000000 Total energy: -290.142405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.142405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.398265 (E_RNA) where: Base-Base interactions energy: -200.426 where: short stacking energy: -79.765 Base-Backbone interact. energy: -0.006 local terms energy: -89.966227 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -27.396 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -293.765849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.765849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.798996 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -89.851 Base-Backbone interact. energy: -0.129 local terms energy: -89.109008 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -18.183 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -25.884 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: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -283.161328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.161328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.295692 (E_RNA) where: Base-Base interactions energy: -188.301 where: short stacking energy: -79.888 Base-Backbone interact. energy: -0.091 local terms energy: -94.903560 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -285.831071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.831071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.906768 (E_RNA) where: Base-Base interactions energy: -199.324 where: short stacking energy: -83.399 Base-Backbone interact. energy: -1.094 local terms energy: -85.488696 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -24.069 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: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -276.342309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.342309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.537547 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -81.499 Base-Backbone interact. energy: -0.031 local terms energy: -81.758366 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -25.060 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: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -270.693045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.693045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.267057 (E_RNA) where: Base-Base interactions energy: -180.310 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.008 local terms energy: -90.948830 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -23.962 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: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -267.677775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.677775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.930717 (E_RNA) where: Base-Base interactions energy: -183.372 where: short stacking energy: -71.941 Base-Backbone interact. energy: -0.231 local terms energy: -84.328094 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -25.287 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -255.157634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.157634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.406225 (E_RNA) where: Base-Base interactions energy: -182.841 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.079 local terms energy: -72.486139 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -6.111 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -26.668 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: 9 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -304.235758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.235758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.402413 (E_RNA) where: Base-Base interactions energy: -203.895 where: short stacking energy: -90.261 Base-Backbone interact. energy: -0.001 local terms energy: -100.505954 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -30.226 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: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -297.468064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.468064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.641518 (E_RNA) where: Base-Base interactions energy: -202.118 where: short stacking energy: -90.199 Base-Backbone interact. energy: 0.573 local terms energy: -96.096628 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -26.298 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -303.292912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.292912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.375042 (E_RNA) where: Base-Base interactions energy: -211.808 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.100 local terms energy: -91.467059 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -28.272 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: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -290.004618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.004618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.284898 (E_RNA) where: Base-Base interactions energy: -200.924 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.336 local terms energy: -89.024453 where: bonds (distance) C4'-P energy: -16.420 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -286.529479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.529479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.643206 (E_RNA) where: Base-Base interactions energy: -200.514 where: short stacking energy: -83.110 Base-Backbone interact. energy: -0.003 local terms energy: -86.127040 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -26.586 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: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -283.834018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.834018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.021525 (E_RNA) where: Base-Base interactions energy: -185.245 where: short stacking energy: -78.368 Base-Backbone interact. energy: -0.004 local terms energy: -98.772534 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -277.215085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.215085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.250627 (E_RNA) where: Base-Base interactions energy: -199.801 where: short stacking energy: -79.295 Base-Backbone interact. energy: -0.695 local terms energy: -76.754860 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -6.730 tors. eta vs tors. theta energy: -27.676 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: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -273.921671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.921671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.137657 (E_RNA) where: Base-Base interactions energy: -192.783 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.011 local terms energy: -81.343992 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -3.939 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -275.686466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.819241 (E_RNA) where: Base-Base interactions energy: -187.425 where: short stacking energy: -77.817 Base-Backbone interact. energy: -0.008 local terms energy: -88.386865 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -24.548 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: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -262.805559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.805559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.030348 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -77.011 Base-Backbone interact. energy: 1.710 local terms energy: -83.716364 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -304.639461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.639461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.701527 (E_RNA) where: Base-Base interactions energy: -213.216 where: short stacking energy: -91.025 Base-Backbone interact. energy: -0.001 local terms energy: -91.484677 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -28.029 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: 98 Temperature: 0.950000 Total energy: -300.642747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.642747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.766234 (E_RNA) where: Base-Base interactions energy: -209.418 where: short stacking energy: -93.641 Base-Backbone interact. energy: -0.348 local terms energy: -91.000147 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -295.106386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.106386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.130378 (E_RNA) where: Base-Base interactions energy: -206.401 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.075 local terms energy: -88.654373 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -27.320 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: 98 Temperature: 1.050000 Total energy: -290.908926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.035214 (E_RNA) where: Base-Base interactions energy: -200.357 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.240 local terms energy: -90.438556 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -287.292100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.292100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.561159 (E_RNA) where: Base-Base interactions energy: -196.484 where: short stacking energy: -87.042 Base-Backbone interact. energy: 0.117 local terms energy: -91.194453 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -281.613562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.613562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.937615 (E_RNA) where: Base-Base interactions energy: -186.646 where: short stacking energy: -82.561 Base-Backbone interact. energy: -0.417 local terms energy: -94.874559 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -26.288 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: 98 Temperature: 1.200000 Total energy: -276.576311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.576311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.904182 (E_RNA) where: Base-Base interactions energy: -189.904 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.139 local terms energy: -86.861450 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -24.769 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -271.825142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.825142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.480873 (E_RNA) where: Base-Base interactions energy: -187.655 where: short stacking energy: -78.000 Base-Backbone interact. energy: -0.398 local terms energy: -84.428030 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -266.997464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.997464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.148429 (E_RNA) where: Base-Base interactions energy: -189.839 where: short stacking energy: -81.186 Base-Backbone interact. energy: 4.597 local terms energy: -81.906962 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -21.822 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: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -264.145412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.145412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.346629 (E_RNA) where: Base-Base interactions energy: -178.265 where: short stacking energy: -72.958 Base-Backbone interact. energy: -0.001 local terms energy: -86.080315 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -25.570 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: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -308.368990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.368990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.391785 (E_RNA) where: Base-Base interactions energy: -214.833 where: short stacking energy: -90.868 Base-Backbone interact. energy: -0.043 local terms energy: -93.516519 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -27.620 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: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -299.437619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.437619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.674751 (E_RNA) where: Base-Base interactions energy: -205.680 where: short stacking energy: -86.568 Base-Backbone interact. energy: -0.008 local terms energy: -93.987472 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -296.187490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.187490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.333830 (E_RNA) where: Base-Base interactions energy: -203.567 where: short stacking energy: -86.511 Base-Backbone interact. energy: -0.102 local terms energy: -92.664379 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -27.849 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: 8 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -289.580322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.580322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.030308 (E_RNA) where: Base-Base interactions energy: -200.446 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.291 local terms energy: -89.293584 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -27.337 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -288.974588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.974588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.169505 (E_RNA) where: Base-Base interactions energy: -197.035 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.043 local terms energy: -92.091720 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -27.624 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -279.453522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.661429 (E_RNA) where: Base-Base interactions energy: -193.435 where: short stacking energy: -82.021 Base-Backbone interact. energy: -0.002 local terms energy: -86.224223 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -18.111 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -284.581506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.581506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.613626 (E_RNA) where: Base-Base interactions energy: -198.717 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.088 local terms energy: -85.808513 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -25.460 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: 1 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -270.033165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.033165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.734722 (E_RNA) where: Base-Base interactions energy: -187.219 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.038 local terms energy: -83.477546 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -265.482774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.482774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.583132 (E_RNA) where: Base-Base interactions energy: -193.273 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.076 local terms energy: -72.233545 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -9.510 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -255.347682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.347682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.543948 (E_RNA) where: Base-Base interactions energy: -184.861 where: short stacking energy: -77.272 Base-Backbone interact. energy: -0.876 local terms energy: -69.806243 where: bonds (distance) C4'-P energy: -10.045 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.519 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -303.792006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.792006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.806523 (E_RNA) where: Base-Base interactions energy: -204.688 where: short stacking energy: -89.076 Base-Backbone interact. energy: -0.001 local terms energy: -99.116941 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -28.426 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: 6 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -299.360575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.618292 (E_RNA) where: Base-Base interactions energy: -204.105 where: short stacking energy: -88.228 Base-Backbone interact. energy: -0.104 local terms energy: -95.409933 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -27.718 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: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -290.725403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.725403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.804234 (E_RNA) where: Base-Base interactions energy: -197.795 where: short stacking energy: -84.744 Base-Backbone interact. energy: -0.692 local terms energy: -92.317424 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -27.069 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: 8 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -291.233231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.233231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.317240 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -83.292 Base-Backbone interact. energy: -0.000 local terms energy: -91.200131 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -26.654 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: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -287.509634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.509634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.580670 (E_RNA) where: Base-Base interactions energy: -193.842 where: short stacking energy: -84.067 Base-Backbone interact. energy: -0.075 local terms energy: -93.664029 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -25.152 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -272.550097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.550097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.377196 (E_RNA) where: Base-Base interactions energy: -188.077 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.027 local terms energy: -85.273658 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -27.930 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -280.137406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.137406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.165850 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.056 local terms energy: -78.174515 where: bonds (distance) C4'-P energy: -6.259 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -25.748 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -276.217821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.217821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.532067 (E_RNA) where: Base-Base interactions energy: -189.244 where: short stacking energy: -77.354 Base-Backbone interact. energy: -0.011 local terms energy: -87.276840 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -28.264 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -278.347395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.347395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.386758 (E_RNA) where: Base-Base interactions energy: -190.098 where: short stacking energy: -76.827 Base-Backbone interact. energy: -0.472 local terms energy: -87.816114 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -27.487 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -244.379114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.379114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.886156 (E_RNA) where: Base-Base interactions energy: -170.457 where: short stacking energy: -69.238 Base-Backbone interact. energy: -0.003 local terms energy: -74.426441 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -2.244 tors. eta vs tors. theta energy: -23.511 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: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -297.715088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.715088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.855184 (E_RNA) where: Base-Base interactions energy: -203.223 where: short stacking energy: -88.264 Base-Backbone interact. energy: -0.002 local terms energy: -94.630470 where: bonds (distance) C4'-P energy: -16.971 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -296.663758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.663758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.673981 (E_RNA) where: Base-Base interactions energy: -210.654 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.015 local terms energy: -86.005205 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -26.660 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: 6 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -291.405060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.405060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.467157 (E_RNA) where: Base-Base interactions energy: -198.483 where: short stacking energy: -82.177 Base-Backbone interact. energy: -0.107 local terms energy: -92.877360 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -26.307 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: 101 Temperature: 1.050000 Total energy: -290.337968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.337968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.670321 (E_RNA) where: Base-Base interactions energy: -194.662 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.122 local terms energy: -95.886175 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -26.656 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: 8 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -290.142344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.142344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.214313 (E_RNA) where: Base-Base interactions energy: -201.716 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.091 local terms energy: -88.407675 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -26.064 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: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -283.513408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.513408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.875159 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -85.935 Base-Backbone interact. energy: -0.150 local terms energy: -86.393032 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -273.347760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.347760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.471055 (E_RNA) where: Base-Base interactions energy: -193.373 where: short stacking energy: -81.543 Base-Backbone interact. energy: -0.001 local terms energy: -80.097640 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -23.380 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -276.620923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.620923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.256233 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -82.807 Base-Backbone interact. energy: -0.002 local terms energy: -90.634917 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -277.822113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.822113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.973523 (E_RNA) where: Base-Base interactions energy: -193.627 where: short stacking energy: -82.881 Base-Backbone interact. energy: -0.051 local terms energy: -84.295581 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -24.404 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: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -231.901509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.901509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.114252 (E_RNA) where: Base-Base interactions energy: -156.935 where: short stacking energy: -68.369 Base-Backbone interact. energy: -1.261 local terms energy: -75.918552 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -10.894 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -304.026240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.026240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.069380 (E_RNA) where: Base-Base interactions energy: -212.629 where: short stacking energy: -88.901 Base-Backbone interact. energy: 0.320 local terms energy: -91.760340 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -28.662 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: 2 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -301.389508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.389508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.409613 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.003 local terms energy: -97.628268 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -28.153 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: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -296.398903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.398903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.459059 (E_RNA) where: Base-Base interactions energy: -205.332 where: short stacking energy: -90.465 Base-Backbone interact. energy: -0.097 local terms energy: -91.029863 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.243 tors. eta vs tors. theta energy: -26.366 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: 6 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -294.422781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.422781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.425553 (E_RNA) where: Base-Base interactions energy: -196.379 where: short stacking energy: -79.670 Base-Backbone interact. energy: -0.043 local terms energy: -98.003320 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -28.403 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -284.859253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.859253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.926015 (E_RNA) where: Base-Base interactions energy: -190.503 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.102 local terms energy: -94.321096 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -26.413 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: 8 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -282.894715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.894715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.952209 (E_RNA) where: Base-Base interactions energy: -199.682 where: short stacking energy: -84.040 Base-Backbone interact. energy: 0.740 local terms energy: -84.010677 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -277.768238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.768238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.069972 (E_RNA) where: Base-Base interactions energy: -188.616 where: short stacking energy: -73.433 Base-Backbone interact. energy: -0.062 local terms energy: -89.392321 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -23.783 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: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -273.168729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.168729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.195862 (E_RNA) where: Base-Base interactions energy: -186.696 where: short stacking energy: -77.734 Base-Backbone interact. energy: -0.763 local terms energy: -85.736496 where: bonds (distance) C4'-P energy: -12.949 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -25.104 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: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -239.417396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.417396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.913062 (E_RNA) where: Base-Base interactions energy: -166.028 where: short stacking energy: -73.053 Base-Backbone interact. energy: -0.013 local terms energy: -74.872068 where: bonds (distance) C4'-P energy: -7.973 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -258.787739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.787739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.235474 (E_RNA) where: Base-Base interactions energy: -177.282 where: short stacking energy: -71.290 Base-Backbone interact. energy: -0.006 local terms energy: -81.947648 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -24.440 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -300.943059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.943059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.996715 (E_RNA) where: Base-Base interactions energy: -208.121 where: short stacking energy: -89.767 Base-Backbone interact. energy: -0.000 local terms energy: -92.874839 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -27.537 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: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -295.174632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.174632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.292665 (E_RNA) where: Base-Base interactions energy: -200.115 where: short stacking energy: -83.679 Base-Backbone interact. energy: -0.039 local terms energy: -95.139491 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -26.043 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: 2 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -286.903555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.903555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.972485 (E_RNA) where: Base-Base interactions energy: -194.741 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.061 local terms energy: -92.169884 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -26.518 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -285.603355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.603355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.705364 (E_RNA) where: Base-Base interactions energy: -202.433 where: short stacking energy: -87.666 Base-Backbone interact. energy: -0.002 local terms energy: -83.270302 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -11.225 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -27.313 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: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -294.334334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.334334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.367759 (E_RNA) where: Base-Base interactions energy: -199.418 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.274 local terms energy: -94.675767 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -23.694 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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -282.592360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.592360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.621135 (E_RNA) where: Base-Base interactions energy: -201.380 where: short stacking energy: -88.596 Base-Backbone interact. energy: -0.092 local terms energy: -81.148523 where: bonds (distance) C4'-P energy: -13.456 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -277.711284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.711284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.036542 (E_RNA) where: Base-Base interactions energy: -190.479 where: short stacking energy: -84.926 Base-Backbone interact. energy: -0.060 local terms energy: -87.497618 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -21.828 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: 103 Temperature: 1.250000 Total energy: -268.332471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.332471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.641072 (E_RNA) where: Base-Base interactions energy: -187.823 where: short stacking energy: -80.212 Base-Backbone interact. energy: -0.299 local terms energy: -80.519254 where: bonds (distance) C4'-P energy: -13.070 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -16.031 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -27.587 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -228.782717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.782717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.264541 (E_RNA) where: Base-Base interactions energy: -164.407 where: short stacking energy: -63.778 Base-Backbone interact. energy: 0.111 local terms energy: -64.969024 where: bonds (distance) C4'-P energy: -9.058 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -14.666 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -263.335504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.335504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.493163 (E_RNA) where: Base-Base interactions energy: -180.548 where: short stacking energy: -76.199 Base-Backbone interact. energy: -0.044 local terms energy: -82.901122 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.617 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -304.030324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.030324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.366495 (E_RNA) where: Base-Base interactions energy: -205.887 where: short stacking energy: -89.940 Base-Backbone interact. energy: -0.004 local terms energy: -98.476030 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -296.238820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.238820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.238960 (E_RNA) where: Base-Base interactions energy: -205.931 where: short stacking energy: -89.386 Base-Backbone interact. energy: -0.195 local terms energy: -90.113320 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -27.683 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: 104 Temperature: 1.000000 Total energy: -297.548447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.548447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.684806 (E_RNA) where: Base-Base interactions energy: -203.673 where: short stacking energy: -89.858 Base-Backbone interact. energy: -0.001 local terms energy: -94.011028 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -25.888 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: 104 Temperature: 1.050000 Total energy: -292.715226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.715226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.036373 (E_RNA) where: Base-Base interactions energy: -198.878 where: short stacking energy: -91.830 Base-Backbone interact. energy: -0.005 local terms energy: -94.153173 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -27.527 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: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -287.873699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.873699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.431442 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -87.005 Base-Backbone interact. energy: -0.181 local terms energy: -90.110193 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -26.248 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -276.832273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.832273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.859592 (E_RNA) where: Base-Base interactions energy: -193.829 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.043 local terms energy: -82.987601 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -22.906 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: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -278.652165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.652165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.281411 (E_RNA) where: Base-Base interactions energy: -195.050 where: short stacking energy: -79.691 Base-Backbone interact. energy: -0.001 local terms energy: -84.230269 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -24.353 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: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -284.968497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.968497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.110731 (E_RNA) where: Base-Base interactions energy: -196.139 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.024 local terms energy: -88.947860 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -24.461 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: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -258.101458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.101458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.415716 (E_RNA) where: Base-Base interactions energy: -178.024 where: short stacking energy: -75.657 Base-Backbone interact. energy: -0.020 local terms energy: -80.371407 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -232.040346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.040346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.643014 (E_RNA) where: Base-Base interactions energy: -156.461 where: short stacking energy: -60.210 Base-Backbone interact. energy: 0.005 local terms energy: -76.186819 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -5.855 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -301.392187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.392187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.396998 (E_RNA) where: Base-Base interactions energy: -207.167 where: short stacking energy: -88.780 Base-Backbone interact. energy: -0.282 local terms energy: -93.948772 where: bonds (distance) C4'-P energy: -13.541 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -28.327 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: 105 Temperature: 0.950000 Total energy: -297.147858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.147858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.296337 (E_RNA) where: Base-Base interactions energy: -203.922 where: short stacking energy: -91.285 Base-Backbone interact. energy: -0.000 local terms energy: -93.374197 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -23.733 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: 105 Temperature: 1.000000 Total energy: -289.533575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.533575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.594274 (E_RNA) where: Base-Base interactions energy: -197.821 where: short stacking energy: -84.010 Base-Backbone interact. energy: 1.414 local terms energy: -93.186471 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -23.828 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: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -295.202975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.202975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.309521 (E_RNA) where: Base-Base interactions energy: -199.939 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.071 local terms energy: -95.300179 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -25.131 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: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -281.724247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.724247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.839375 (E_RNA) where: Base-Base interactions energy: -195.160 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.005 local terms energy: -86.674222 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -26.798 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: 105 Temperature: 1.150000 Total energy: -287.626145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.626145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.183408 (E_RNA) where: Base-Base interactions energy: -195.374 where: short stacking energy: -89.304 Base-Backbone interact. energy: -0.062 local terms energy: -92.747897 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -278.725593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.725593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.015173 (E_RNA) where: Base-Base interactions energy: -194.223 where: short stacking energy: -81.307 Base-Backbone interact. energy: 1.555 local terms energy: -86.347020 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -24.530 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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -272.404752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.404752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.460465 (E_RNA) where: Base-Base interactions energy: -197.638 where: short stacking energy: -88.294 Base-Backbone interact. energy: -0.662 local terms energy: -74.160484 where: bonds (distance) C4'-P energy: -12.801 bonds (distance) P-C4' energy: -7.479 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -238.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.132590 (E_RNA) where: Base-Base interactions energy: -165.538 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.252 local terms energy: -73.342114 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -221.932342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.932342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.903365 (E_RNA) where: Base-Base interactions energy: -154.862 where: short stacking energy: -74.024 Base-Backbone interact. energy: -0.097 local terms energy: -70.944067 where: bonds (distance) C4'-P energy: -5.362 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -6.289 tors. eta vs tors. theta energy: -26.671 Dist. restrs. and SS energy: 3.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -303.369523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.369523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.411987 (E_RNA) where: Base-Base interactions energy: -205.125 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.101 local terms energy: -98.186038 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -26.920 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -295.845678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.845678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.023961 (E_RNA) where: Base-Base interactions energy: -212.161 where: short stacking energy: -90.684 Base-Backbone interact. energy: 0.680 local terms energy: -84.543008 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -28.253 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -296.390802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.390802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.567058 (E_RNA) where: Base-Base interactions energy: -204.373 where: short stacking energy: -88.700 Base-Backbone interact. energy: -0.070 local terms energy: -92.123345 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -28.529 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: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -295.946551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.946551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.040717 (E_RNA) where: Base-Base interactions energy: -198.382 where: short stacking energy: -83.085 Base-Backbone interact. energy: 0.344 local terms energy: -98.002672 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -292.762219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.762219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.071586 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -90.738 Base-Backbone interact. energy: -0.158 local terms energy: -91.009189 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -27.724 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -279.455862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.455862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.512706 (E_RNA) where: Base-Base interactions energy: -193.785 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.004 local terms energy: -85.723610 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -28.393 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -283.224690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.224690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.290260 (E_RNA) where: Base-Base interactions energy: -204.496 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.006 local terms energy: -78.788987 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -23.939 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -277.136148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.136148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.281348 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -79.147 Base-Backbone interact. energy: -0.019 local terms energy: -82.822487 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -12.176 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -241.626223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.626223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.948091 (E_RNA) where: Base-Base interactions energy: -163.613 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.307 local terms energy: -78.028907 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -10.322 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -23.698 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: 106 Temperature: 1.350000 Total energy: -241.896852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.896852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.519099 (E_RNA) where: Base-Base interactions energy: -162.454 where: short stacking energy: -65.942 Base-Backbone interact. energy: -0.026 local terms energy: -80.038971 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -302.787508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.787508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.928730 (E_RNA) where: Base-Base interactions energy: -202.960 where: short stacking energy: -89.093 Base-Backbone interact. energy: -0.467 local terms energy: -99.501665 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -27.666 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -301.267882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.267882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.333387 (E_RNA) where: Base-Base interactions energy: -207.156 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.001 local terms energy: -94.176702 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -23.960 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -303.083273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.083273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.150759 (E_RNA) where: Base-Base interactions energy: -205.004 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.019 local terms energy: -98.128517 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -28.410 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: 107 Temperature: 1.050000 Total energy: -295.722776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.722776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.963605 (E_RNA) where: Base-Base interactions energy: -197.900 where: short stacking energy: -85.066 Base-Backbone interact. energy: -0.195 local terms energy: -97.868199 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -285.751076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.751076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.826633 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.001 local terms energy: -84.990449 where: bonds (distance) C4'-P energy: -12.747 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -10.103 tors. eta vs tors. theta energy: -28.834 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -283.914624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.914624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.018835 (E_RNA) where: Base-Base interactions energy: -197.776 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.007 local terms energy: -86.235080 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -26.412 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: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -276.766301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.766301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.026981 (E_RNA) where: Base-Base interactions energy: -197.878 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.031 local terms energy: -79.117920 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -274.490931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.490931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.607155 (E_RNA) where: Base-Base interactions energy: -191.176 where: short stacking energy: -78.419 Base-Backbone interact. energy: -0.020 local terms energy: -83.411639 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -20.566 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: 107 Temperature: 1.300000 Total energy: -270.851213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.851213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.033484 (E_RNA) where: Base-Base interactions energy: -185.989 where: short stacking energy: -78.778 Base-Backbone interact. energy: -0.003 local terms energy: -85.041728 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -27.499 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -206.058803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.058803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.939872 (E_RNA) where: Base-Base interactions energy: -143.405 where: short stacking energy: -60.129 Base-Backbone interact. energy: 0.622 local terms energy: -66.157081 where: bonds (distance) C4'-P energy: -6.538 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -303.836763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.836763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.917221 (E_RNA) where: Base-Base interactions energy: -203.211 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.005 local terms energy: -100.701109 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -26.315 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: 108 Temperature: 0.950000 Total energy: -297.943250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.943250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.962401 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -85.992 Base-Backbone interact. energy: -0.576 local terms energy: -91.945878 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -15.266 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -25.491 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -288.698845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.698845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.830997 (E_RNA) where: Base-Base interactions energy: -202.795 where: short stacking energy: -84.717 Base-Backbone interact. energy: -0.009 local terms energy: -86.026816 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -290.370111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.370111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.487825 (E_RNA) where: Base-Base interactions energy: -201.607 where: short stacking energy: -88.530 Base-Backbone interact. energy: -0.468 local terms energy: -88.412165 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -28.000 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -284.616963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.616963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.729814 (E_RNA) where: Base-Base interactions energy: -193.147 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.006 local terms energy: -91.576385 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -28.126 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: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -285.227403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.227403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.394301 (E_RNA) where: Base-Base interactions energy: -202.252 where: short stacking energy: -91.241 Base-Backbone interact. energy: -0.021 local terms energy: -83.121128 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -279.246825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.246825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.332508 (E_RNA) where: Base-Base interactions energy: -193.348 where: short stacking energy: -81.654 Base-Backbone interact. energy: -0.012 local terms energy: -85.971772 where: bonds (distance) C4'-P energy: -16.378 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -23.960 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: 8 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -272.439511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.439511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.718398 (E_RNA) where: Base-Base interactions energy: -188.056 where: short stacking energy: -75.822 Base-Backbone interact. energy: -0.206 local terms energy: -84.456464 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -24.721 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: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -275.077421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.077421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.105663 (E_RNA) where: Base-Base interactions energy: -181.599 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.061 local terms energy: -93.445433 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -25.469 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -271.997491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.997491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.308743 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.517 local terms energy: -79.547580 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -300.756204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.756204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.844541 (E_RNA) where: Base-Base interactions energy: -201.683 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.003 local terms energy: -99.158268 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -27.800 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: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -303.590851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.590851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.739584 (E_RNA) where: Base-Base interactions energy: -212.816 where: short stacking energy: -91.815 Base-Backbone interact. energy: -0.033 local terms energy: -90.890898 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -25.329 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -295.999968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.999968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.151579 (E_RNA) where: Base-Base interactions energy: -203.239 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.049 local terms energy: -92.862766 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -25.220 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: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -291.119910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.119910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.272785 (E_RNA) where: Base-Base interactions energy: -198.190 where: short stacking energy: -85.078 Base-Backbone interact. energy: -0.329 local terms energy: -92.754158 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -29.785 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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -289.641002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.641002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.765890 (E_RNA) where: Base-Base interactions energy: -197.413 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.001 local terms energy: -92.351741 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -25.330 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -288.578162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.578162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.855512 (E_RNA) where: Base-Base interactions energy: -202.072 where: short stacking energy: -92.724 Base-Backbone interact. energy: -0.531 local terms energy: -86.253299 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -26.926 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: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -265.934840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.934840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.260499 (E_RNA) where: Base-Base interactions energy: -185.067 where: short stacking energy: -81.605 Base-Backbone interact. energy: 2.431 local terms energy: -83.624303 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -8.851 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -271.826810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.826810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.312468 (E_RNA) where: Base-Base interactions energy: -189.255 where: short stacking energy: -81.454 Base-Backbone interact. energy: -0.005 local terms energy: -83.053046 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -286.297068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.297068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.514177 (E_RNA) where: Base-Base interactions energy: -198.567 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.162 local terms energy: -87.785001 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -12.248 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -263.070328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.070328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.108088 (E_RNA) where: Base-Base interactions energy: -186.873 where: short stacking energy: -75.159 Base-Backbone interact. energy: 0.593 local terms energy: -76.828074 where: bonds (distance) C4'-P energy: -9.436 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -301.893612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.893612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.029766 (E_RNA) where: Base-Base interactions energy: -209.792 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.163 local terms energy: -92.074698 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.208 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -26.245 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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -296.270997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.270997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.434785 (E_RNA) where: Base-Base interactions energy: -203.643 where: short stacking energy: -90.282 Base-Backbone interact. energy: -0.003 local terms energy: -92.789515 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -25.815 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: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -293.821827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.821827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.008501 (E_RNA) where: Base-Base interactions energy: -200.501 where: short stacking energy: -84.435 Base-Backbone interact. energy: -0.198 local terms energy: -93.309086 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -27.011 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -286.665491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.665491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.074354 (E_RNA) where: Base-Base interactions energy: -193.745 where: short stacking energy: -86.172 Base-Backbone interact. energy: -0.002 local terms energy: -93.327721 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -284.334157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.334157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.636753 (E_RNA) where: Base-Base interactions energy: -199.847 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.083 local terms energy: -84.706937 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -25.346 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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -288.745998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.745998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.955645 (E_RNA) where: Base-Base interactions energy: -200.040 where: short stacking energy: -86.845 Base-Backbone interact. energy: -0.001 local terms energy: -88.914197 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -27.703 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -287.093837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.093837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.369094 (E_RNA) where: Base-Base interactions energy: -192.685 where: short stacking energy: -80.276 Base-Backbone interact. energy: -0.100 local terms energy: -94.583535 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -267.532754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.532754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.635609 (E_RNA) where: Base-Base interactions energy: -184.813 where: short stacking energy: -80.761 Base-Backbone interact. energy: 1.473 local terms energy: -84.295770 where: bonds (distance) C4'-P energy: -15.600 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -26.790 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: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -263.883656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.883656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.139985 (E_RNA) where: Base-Base interactions energy: -182.259 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.115 local terms energy: -81.765582 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -21.263 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: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -230.295930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.295930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.967496 (E_RNA) where: Base-Base interactions energy: -168.784 where: short stacking energy: -66.700 Base-Backbone interact. energy: -0.095 local terms energy: -62.088700 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -10.833 flat angles P-C4'-P energy: -5.137 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -300.123882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.123882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.206732 (E_RNA) where: Base-Base interactions energy: -210.732 where: short stacking energy: -90.259 Base-Backbone interact. energy: -0.019 local terms energy: -89.455843 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -28.325 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: 6 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -302.337520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.337520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.642436 (E_RNA) where: Base-Base interactions energy: -197.679 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.111 local terms energy: -104.853220 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -27.716 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -300.414898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.414898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.563806 (E_RNA) where: Base-Base interactions energy: -210.179 where: short stacking energy: -91.418 Base-Backbone interact. energy: 0.040 local terms energy: -90.424925 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -25.951 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: 111 Temperature: 1.050000 Total energy: -292.900589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.900589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.285906 (E_RNA) where: Base-Base interactions energy: -201.072 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.265 local terms energy: -91.949765 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -27.213 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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -287.178670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.178670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.246998 (E_RNA) where: Base-Base interactions energy: -199.482 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.001 local terms energy: -87.763790 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -25.298 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: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -277.129604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.129604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.287182 (E_RNA) where: Base-Base interactions energy: -191.324 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.027 local terms energy: -85.935795 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -283.831037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.831037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.362977 (E_RNA) where: Base-Base interactions energy: -192.897 where: short stacking energy: -84.128 Base-Backbone interact. energy: -0.000 local terms energy: -91.465894 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -26.805 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -266.422681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.422681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.584090 (E_RNA) where: Base-Base interactions energy: -179.811 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.098 local terms energy: -86.674797 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -25.428 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: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -270.824676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.824676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.905234 (E_RNA) where: Base-Base interactions energy: -183.253 where: short stacking energy: -77.345 Base-Backbone interact. energy: -0.001 local terms energy: -87.651776 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -23.297 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -238.975641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.975641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.580836 (E_RNA) where: Base-Base interactions energy: -172.638 where: short stacking energy: -65.293 Base-Backbone interact. energy: 0.924 local terms energy: -67.866644 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -20.505 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: 1, replica: 6 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -303.460675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.460675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.497501 (E_RNA) where: Base-Base interactions energy: -211.342 where: short stacking energy: -91.786 Base-Backbone interact. energy: -0.123 local terms energy: -92.033331 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -23.911 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: 112 Temperature: 0.950000 Total energy: -298.291336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.291336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.419299 (E_RNA) where: Base-Base interactions energy: -206.722 where: short stacking energy: -92.446 Base-Backbone interact. energy: -0.003 local terms energy: -91.694754 where: bonds (distance) C4'-P energy: -9.600 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -29.571 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: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -299.582262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.582262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.843823 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -87.988 Base-Backbone interact. energy: -0.107 local terms energy: -94.396109 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -290.451834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.451834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.548936 (E_RNA) where: Base-Base interactions energy: -194.776 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.434 local terms energy: -95.338641 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -26.179 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: 112 Temperature: 1.100000 Total energy: -288.673948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.673948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.343849 (E_RNA) where: Base-Base interactions energy: -201.449 where: short stacking energy: -88.692 Base-Backbone interact. energy: -0.001 local terms energy: -87.893842 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -28.129 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -287.681452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.681452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.947334 (E_RNA) where: Base-Base interactions energy: -200.690 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.001 local terms energy: -87.256249 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -277.332843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.332843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.445510 (E_RNA) where: Base-Base interactions energy: -198.935 where: short stacking energy: -80.148 Base-Backbone interact. energy: -0.076 local terms energy: -78.434551 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -9.812 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -271.600037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.600037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.238125 (E_RNA) where: Base-Base interactions energy: -185.009 where: short stacking energy: -76.571 Base-Backbone interact. energy: -0.521 local terms energy: -86.707394 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -14.566 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -259.569003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.569003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.629013 (E_RNA) where: Base-Base interactions energy: -183.021 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.084 local terms energy: -76.524220 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -21.897 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: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -255.971761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.971761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.359894 (E_RNA) where: Base-Base interactions energy: -174.912 where: short stacking energy: -72.132 Base-Backbone interact. energy: 0.211 local terms energy: -81.658608 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -12.697 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -304.754703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.754703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.887824 (E_RNA) where: Base-Base interactions energy: -206.306 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.001 local terms energy: -98.580826 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -28.126 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: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -293.070351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.070351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.161590 (E_RNA) where: Base-Base interactions energy: -200.727 where: short stacking energy: -86.593 Base-Backbone interact. energy: -0.243 local terms energy: -92.191563 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -23.765 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -293.823503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.823503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.823503 (E_RNA) where: Base-Base interactions energy: -202.801 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.000 local terms energy: -91.022103 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -26.281 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: 113 Temperature: 1.050000 Total energy: -291.942120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.942120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.173938 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -85.150 Base-Backbone interact. energy: -0.630 local terms energy: -94.688390 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -290.288072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.288072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.357552 (E_RNA) where: Base-Base interactions energy: -201.397 where: short stacking energy: -83.065 Base-Backbone interact. energy: -0.937 local terms energy: -88.023678 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -21.981 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -284.039412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.039412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.314013 (E_RNA) where: Base-Base interactions energy: -200.537 where: short stacking energy: -85.847 Base-Backbone interact. energy: -0.979 local terms energy: -82.797811 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -23.762 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -278.023632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.023632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.337330 (E_RNA) where: Base-Base interactions energy: -193.453 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.053 local terms energy: -84.831536 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -25.852 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: 8 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -265.723674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.723674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.616746 (E_RNA) where: Base-Base interactions energy: -189.183 where: short stacking energy: -82.299 Base-Backbone interact. energy: -0.895 local terms energy: -76.539295 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -12.186 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -25.451 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -267.684711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.684711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.089503 (E_RNA) where: Base-Base interactions energy: -181.503 where: short stacking energy: -73.862 Base-Backbone interact. energy: 0.119 local terms energy: -86.705548 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -266.607319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.607319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.920493 (E_RNA) where: Base-Base interactions energy: -187.680 where: short stacking energy: -76.784 Base-Backbone interact. energy: -0.021 local terms energy: -79.218990 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -14.210 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -23.600 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: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -300.642847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.642847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.666051 (E_RNA) where: Base-Base interactions energy: -209.586 where: short stacking energy: -89.024 Base-Backbone interact. energy: -0.037 local terms energy: -91.043092 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -27.347 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: 6 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -296.028631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.028631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.150533 (E_RNA) where: Base-Base interactions energy: -209.229 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.123 local terms energy: -86.798684 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -293.963604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.963604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.077119 (E_RNA) where: Base-Base interactions energy: -200.517 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.301 local terms energy: -93.259692 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -292.285522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.285522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.610705 (E_RNA) where: Base-Base interactions energy: -202.572 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.008 local terms energy: -90.030949 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -282.908706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.908706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.974410 (E_RNA) where: Base-Base interactions energy: -197.427 where: short stacking energy: -84.188 Base-Backbone interact. energy: 0.435 local terms energy: -85.982239 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -284.867732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.867732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.915896 (E_RNA) where: Base-Base interactions energy: -200.110 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.161 local terms energy: -84.645422 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -14.376 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -27.917 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: 114 Temperature: 1.200000 Total energy: -281.883835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.883835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.374605 (E_RNA) where: Base-Base interactions energy: -196.802 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.003 local terms energy: -85.570006 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -12.214 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -25.827 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: 8, replica: 8 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -267.459181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.459181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.607610 (E_RNA) where: Base-Base interactions energy: -185.869 where: short stacking energy: -78.566 Base-Backbone interact. energy: -0.008 local terms energy: -81.730826 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -26.590 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: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -219.216762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.216762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.445964 (E_RNA) where: Base-Base interactions energy: -147.919 where: short stacking energy: -60.487 Base-Backbone interact. energy: -0.131 local terms energy: -75.395275 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -16.557 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -266.454288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.454288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.497443 (E_RNA) where: Base-Base interactions energy: -195.160 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.099 local terms energy: -71.238513 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -11.751 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -24.925 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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -301.979569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.979569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.317238 (E_RNA) where: Base-Base interactions energy: -207.847 where: short stacking energy: -88.241 Base-Backbone interact. energy: -0.002 local terms energy: -94.467939 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -28.272 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: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -301.517987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.517987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778247 (E_RNA) where: Base-Base interactions energy: -208.329 where: short stacking energy: -90.910 Base-Backbone interact. energy: -0.091 local terms energy: -93.358530 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -27.134 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -293.471181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.471181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.581843 (E_RNA) where: Base-Base interactions energy: -200.989 where: short stacking energy: -89.955 Base-Backbone interact. energy: -0.124 local terms energy: -92.467908 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -25.754 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -294.491556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.491556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.606154 (E_RNA) where: Base-Base interactions energy: -205.361 where: short stacking energy: -88.832 Base-Backbone interact. energy: 0.274 local terms energy: -89.519071 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -26.251 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: 2 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -287.405898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.405898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.582384 (E_RNA) where: Base-Base interactions energy: -197.994 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.667 local terms energy: -88.921398 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -286.123993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.123993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.320056 (E_RNA) where: Base-Base interactions energy: -200.357 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.721 local terms energy: -85.242404 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -278.123362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.123362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.763474 (E_RNA) where: Base-Base interactions energy: -195.857 where: short stacking energy: -80.001 Base-Backbone interact. energy: -0.001 local terms energy: -82.905509 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -27.523 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -282.236479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.236479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.337476 (E_RNA) where: Base-Base interactions energy: -195.765 where: short stacking energy: -83.184 Base-Backbone interact. energy: -0.002 local terms energy: -86.570294 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -23.396 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: 115 Temperature: 1.300000 Total energy: -235.829730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.829730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.547421 (E_RNA) where: Base-Base interactions energy: -164.427 where: short stacking energy: -70.444 Base-Backbone interact. energy: 0.124 local terms energy: -74.244387 where: bonds (distance) C4'-P energy: -6.887 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -9.523 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -258.426796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.426796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.576118 (E_RNA) where: Base-Base interactions energy: -177.467 where: short stacking energy: -72.477 Base-Backbone interact. energy: -0.006 local terms energy: -81.103403 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -23.144 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -302.781652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.781652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.973835 (E_RNA) where: Base-Base interactions energy: -210.422 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.248 local terms energy: -92.304292 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -13.834 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -26.521 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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -295.683080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.683080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.930153 (E_RNA) where: Base-Base interactions energy: -202.846 where: short stacking energy: -87.785 Base-Backbone interact. energy: -0.001 local terms energy: -93.083129 where: bonds (distance) C4'-P energy: -19.037 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -24.384 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -294.680565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.754971 (E_RNA) where: Base-Base interactions energy: -200.711 where: short stacking energy: -87.068 Base-Backbone interact. energy: -0.101 local terms energy: -93.942350 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -28.722 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: 116 Temperature: 1.050000 Total energy: -288.543333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.543333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.908107 (E_RNA) where: Base-Base interactions energy: -199.124 where: short stacking energy: -86.828 Base-Backbone interact. energy: -0.001 local terms energy: -89.782974 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -28.492 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -284.843799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.843799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.043011 (E_RNA) where: Base-Base interactions energy: -200.418 where: short stacking energy: -89.983 Base-Backbone interact. energy: -0.004 local terms energy: -84.621032 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -23.985 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -286.831316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.831316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.881358 (E_RNA) where: Base-Base interactions energy: -195.297 where: short stacking energy: -88.772 Base-Backbone interact. energy: -0.002 local terms energy: -91.582491 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -25.846 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -277.486858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.486858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.795488 (E_RNA) where: Base-Base interactions energy: -192.553 where: short stacking energy: -82.865 Base-Backbone interact. energy: -0.048 local terms energy: -85.193693 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -11.763 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -25.278 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -275.966956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.966956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.112972 (E_RNA) where: Base-Base interactions energy: -183.768 where: short stacking energy: -84.080 Base-Backbone interact. energy: -0.099 local terms energy: -92.246212 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -25.499 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: 1 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -267.705961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.705961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.259618 (E_RNA) where: Base-Base interactions energy: -188.473 where: short stacking energy: -81.705 Base-Backbone interact. energy: -0.016 local terms energy: -79.770922 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -25.649 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -228.706747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.706747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.121431 (E_RNA) where: Base-Base interactions energy: -152.563 where: short stacking energy: -70.875 Base-Backbone interact. energy: -0.031 local terms energy: -80.526618 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -20.783 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -301.914319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.914319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.190136 (E_RNA) where: Base-Base interactions energy: -213.534 where: short stacking energy: -89.528 Base-Backbone interact. energy: -0.005 local terms energy: -88.652062 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -299.559243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.559243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.633266 (E_RNA) where: Base-Base interactions energy: -201.000 where: short stacking energy: -84.798 Base-Backbone interact. energy: -0.029 local terms energy: -98.604652 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -26.976 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: 117 Temperature: 1.000000 Total energy: -293.812631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.812631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.036973 (E_RNA) where: Base-Base interactions energy: -210.062 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.228 local terms energy: -83.747496 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -292.358329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.358329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.442697 (E_RNA) where: Base-Base interactions energy: -200.729 where: short stacking energy: -88.590 Base-Backbone interact. energy: -0.371 local terms energy: -91.342242 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -27.303 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: 117 Temperature: 1.100000 Total energy: -286.400944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.400944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.509528 (E_RNA) where: Base-Base interactions energy: -201.497 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.103 local terms energy: -84.909132 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -285.396928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.396928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.680599 (E_RNA) where: Base-Base interactions energy: -198.232 where: short stacking energy: -85.218 Base-Backbone interact. energy: -0.086 local terms energy: -87.362810 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -25.512 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: 117 Temperature: 1.200000 Total energy: -282.200733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.200733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.347795 (E_RNA) where: Base-Base interactions energy: -191.839 where: short stacking energy: -82.332 Base-Backbone interact. energy: 1.483 local terms energy: -91.991739 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -24.454 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: 117 Temperature: 1.250000 Total energy: -270.902631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.902631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.946393 (E_RNA) where: Base-Base interactions energy: -189.228 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.002 local terms energy: -81.716618 where: bonds (distance) C4'-P energy: -11.842 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -25.258 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -268.142242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.142242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.490604 (E_RNA) where: Base-Base interactions energy: -187.777 where: short stacking energy: -79.708 Base-Backbone interact. energy: -0.101 local terms energy: -80.613178 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -24.999 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -223.144316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.144316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.134654 (E_RNA) where: Base-Base interactions energy: -154.535 where: short stacking energy: -69.631 Base-Backbone interact. energy: 1.252 local terms energy: -70.851382 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -304.778717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.778717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.845523 (E_RNA) where: Base-Base interactions energy: -212.836 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.001 local terms energy: -92.007756 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -25.312 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: 7 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -301.393128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.393128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.449926 (E_RNA) where: Base-Base interactions energy: -202.306 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.404 local terms energy: -98.740703 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -27.310 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -299.221885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.221885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.423449 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -82.468 Base-Backbone interact. energy: -0.305 local terms energy: -97.980274 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -290.187966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.187966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.199895 (E_RNA) where: Base-Base interactions energy: -194.165 where: short stacking energy: -82.412 Base-Backbone interact. energy: 0.229 local terms energy: -96.263944 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -23.939 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: 118 Temperature: 1.100000 Total energy: -283.268997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.268997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.368993 (E_RNA) where: Base-Base interactions energy: -196.678 where: short stacking energy: -81.407 Base-Backbone interact. energy: -0.002 local terms energy: -86.688526 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -285.254118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.254118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.429236 (E_RNA) where: Base-Base interactions energy: -202.822 where: short stacking energy: -87.354 Base-Backbone interact. energy: -0.002 local terms energy: -82.605916 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -27.117 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -282.736564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.736564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.837448 (E_RNA) where: Base-Base interactions energy: -195.387 where: short stacking energy: -88.008 Base-Backbone interact. energy: -0.014 local terms energy: -87.436129 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -269.454359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.454359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.586482 (E_RNA) where: Base-Base interactions energy: -182.697 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.342 local terms energy: -86.547110 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -26.037 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: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -277.457278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.457278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.466845 (E_RNA) where: Base-Base interactions energy: -195.118 where: short stacking energy: -80.702 Base-Backbone interact. energy: 0.944 local terms energy: -83.293132 where: bonds (distance) C4'-P energy: -9.817 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -259.302679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.302679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.796880 (E_RNA) where: Base-Base interactions energy: -179.131 where: short stacking energy: -71.307 Base-Backbone interact. energy: -0.133 local terms energy: -80.532718 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -23.169 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: 6 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -303.406784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.406784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.615504 (E_RNA) where: Base-Base interactions energy: -206.047 where: short stacking energy: -87.745 Base-Backbone interact. energy: -0.008 local terms energy: -97.560774 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -28.398 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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -296.391210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.391210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.427998 (E_RNA) where: Base-Base interactions energy: -203.742 where: short stacking energy: -82.605 Base-Backbone interact. energy: -0.222 local terms energy: -92.464563 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -290.742502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.742502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.834564 (E_RNA) where: Base-Base interactions energy: -199.424 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.007 local terms energy: -91.404003 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -287.384838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.384838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.648060 (E_RNA) where: Base-Base interactions energy: -197.552 where: short stacking energy: -78.661 Base-Backbone interact. energy: -0.224 local terms energy: -89.871521 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -275.895130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.895130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.939780 (E_RNA) where: Base-Base interactions energy: -186.456 where: short stacking energy: -74.706 Base-Backbone interact. energy: -0.387 local terms energy: -89.096239 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: -27.614 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -288.316620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.316620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.478573 (E_RNA) where: Base-Base interactions energy: -195.042 where: short stacking energy: -85.013 Base-Backbone interact. energy: -0.158 local terms energy: -93.278817 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -26.286 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: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -276.696330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.696330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.848541 (E_RNA) where: Base-Base interactions energy: -186.432 where: short stacking energy: -76.331 Base-Backbone interact. energy: -0.068 local terms energy: -90.347656 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -24.925 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: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -262.446901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.446901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.599251 (E_RNA) where: Base-Base interactions energy: -184.749 where: short stacking energy: -77.052 Base-Backbone interact. energy: 0.277 local terms energy: -78.127463 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -273.133387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.133387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.209037 (E_RNA) where: Base-Base interactions energy: -191.479 where: short stacking energy: -82.864 Base-Backbone interact. energy: -0.041 local terms energy: -81.688869 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -8.298 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -23.753 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: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -261.329234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.649242 (E_RNA) where: Base-Base interactions energy: -182.859 where: short stacking energy: -77.618 Base-Backbone interact. energy: -0.625 local terms energy: -78.165176 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -13.071 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -24.287 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: 120 Temperature: 0.900000 Total energy: -307.897375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.897375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.897375 (E_RNA) where: Base-Base interactions energy: -209.885 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.001 local terms energy: -98.011437 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -301.999781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.999781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.045627 (E_RNA) where: Base-Base interactions energy: -207.947 where: short stacking energy: -88.551 Base-Backbone interact. energy: -0.017 local terms energy: -94.081332 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -25.477 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: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -290.355631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.355631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.400999 (E_RNA) where: Base-Base interactions energy: -206.325 where: short stacking energy: -86.778 Base-Backbone interact. energy: -0.101 local terms energy: -83.974985 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -28.232 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: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -287.026767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.026767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.602296 (E_RNA) where: Base-Base interactions energy: -196.659 where: short stacking energy: -88.558 Base-Backbone interact. energy: -0.053 local terms energy: -90.890429 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -16.732 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -24.438 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: 5, replica: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -281.516379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.516379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.925706 (E_RNA) where: Base-Base interactions energy: -191.163 where: short stacking energy: -74.685 Base-Backbone interact. energy: -0.412 local terms energy: -90.350131 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -280.053379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.053379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.103265 (E_RNA) where: Base-Base interactions energy: -195.544 where: short stacking energy: -83.041 Base-Backbone interact. energy: -0.027 local terms energy: -84.532320 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -23.423 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -276.161120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.161120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.328922 (E_RNA) where: Base-Base interactions energy: -190.246 where: short stacking energy: -81.669 Base-Backbone interact. energy: -0.080 local terms energy: -86.002894 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -23.918 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: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -272.063757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.063757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.309487 (E_RNA) where: Base-Base interactions energy: -191.353 where: short stacking energy: -87.270 Base-Backbone interact. energy: -0.008 local terms energy: -80.948439 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -24.544 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: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -270.481130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.481130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.020879 (E_RNA) where: Base-Base interactions energy: -182.549 where: short stacking energy: -80.648 Base-Backbone interact. energy: 1.301 local terms energy: -89.772423 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -22.887 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: 10, replica: 10 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -256.710640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.710640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.796943 (E_RNA) where: Base-Base interactions energy: -185.044 where: short stacking energy: -77.043 Base-Backbone interact. energy: -0.002 local terms energy: -71.750032 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -21.609 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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -301.844888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.844888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.003136 (E_RNA) where: Base-Base interactions energy: -205.065 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.001 local terms energy: -96.936677 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -27.358 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -299.345884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.345884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.414092 (E_RNA) where: Base-Base interactions energy: -204.412 where: short stacking energy: -88.278 Base-Backbone interact. energy: -0.146 local terms energy: -94.855183 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -27.628 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: 121 Temperature: 1.000000 Total energy: -291.331035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.331035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.397631 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -82.246 Base-Backbone interact. energy: -0.740 local terms energy: -89.023743 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -291.117131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.117131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.309199 (E_RNA) where: Base-Base interactions energy: -194.862 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.013 local terms energy: -96.433556 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -25.853 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: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -281.159994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.159994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.358474 (E_RNA) where: Base-Base interactions energy: -193.236 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.377 local terms energy: -87.745431 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -284.943048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.943048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.972451 (E_RNA) where: Base-Base interactions energy: -194.231 where: short stacking energy: -81.842 Base-Backbone interact. energy: -0.001 local terms energy: -90.740431 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -22.316 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -276.143148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.143148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.323898 (E_RNA) where: Base-Base interactions energy: -191.939 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.002 local terms energy: -84.383241 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -26.637 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: 121 Temperature: 1.250000 Total energy: -282.216386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.216386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.378113 (E_RNA) where: Base-Base interactions energy: -194.658 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.001 local terms energy: -87.718614 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -26.009 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: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -267.655028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.655028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.696504 (E_RNA) where: Base-Base interactions energy: -192.063 where: short stacking energy: -80.451 Base-Backbone interact. energy: 3.080 local terms energy: -78.714442 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -21.745 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: 10 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -271.614645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.614645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.298585 (E_RNA) where: Base-Base interactions energy: -189.970 where: short stacking energy: -78.632 Base-Backbone interact. energy: -0.216 local terms energy: -82.111688 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -10.131 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -23.665 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -295.066556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.066556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.270203 (E_RNA) where: Base-Base interactions energy: -199.541 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.080 local terms energy: -95.649066 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -19.812 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -27.565 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: 7 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -299.939358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.086453 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -93.713 Base-Backbone interact. energy: -0.074 local terms energy: -94.717615 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -28.585 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: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -288.650143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.650143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.401761 (E_RNA) where: Base-Base interactions energy: -200.022 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.006 local terms energy: -89.374020 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -25.481 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: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -288.166488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.166488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.501749 (E_RNA) where: Base-Base interactions energy: -196.816 where: short stacking energy: -88.325 Base-Backbone interact. energy: 0.003 local terms energy: -91.688298 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -27.846 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -280.790157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.790157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.992738 (E_RNA) where: Base-Base interactions energy: -194.439 where: short stacking energy: -77.033 Base-Backbone interact. energy: -0.058 local terms energy: -86.496424 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -7.867 tors. eta vs tors. theta energy: -26.882 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -283.864090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.864090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.087742 (E_RNA) where: Base-Base interactions energy: -192.281 where: short stacking energy: -81.920 Base-Backbone interact. energy: -0.002 local terms energy: -91.804462 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -277.539032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.539032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.780309 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -82.666 Base-Backbone interact. energy: -0.339 local terms energy: -86.063049 where: bonds (distance) C4'-P energy: -13.260 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -273.149293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.149293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.255016 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.125 local terms energy: -80.979134 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -23.282 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: 10 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -270.683715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.683715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.811372 (E_RNA) where: Base-Base interactions energy: -191.656 where: short stacking energy: -81.959 Base-Backbone interact. energy: -0.578 local terms energy: -78.577066 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -25.442 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: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -260.698474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.698474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.712584 (E_RNA) where: Base-Base interactions energy: -189.436 where: short stacking energy: -75.010 Base-Backbone interact. energy: -0.001 local terms energy: -71.275646 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -7.338 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -25.870 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: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -307.689978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.689978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.708108 (E_RNA) where: Base-Base interactions energy: -210.730 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.042 local terms energy: -96.935641 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -28.112 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: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -298.737680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.737680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.835901 (E_RNA) where: Base-Base interactions energy: -199.463 where: short stacking energy: -87.601 Base-Backbone interact. energy: -0.089 local terms energy: -99.284640 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -15.854 tors. eta vs tors. theta energy: -28.720 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: 7 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -292.510686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.510686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.561931 (E_RNA) where: Base-Base interactions energy: -206.000 where: short stacking energy: -86.370 Base-Backbone interact. energy: -0.283 local terms energy: -86.278870 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -11.321 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -27.356 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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -289.276621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.276621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.359089 (E_RNA) where: Base-Base interactions energy: -197.559 where: short stacking energy: -85.377 Base-Backbone interact. energy: -0.011 local terms energy: -91.789138 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -292.453188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.453188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.730407 (E_RNA) where: Base-Base interactions energy: -195.000 where: short stacking energy: -85.904 Base-Backbone interact. energy: -0.006 local terms energy: -97.724172 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: -29.756 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -286.850280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.850280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.079060 (E_RNA) where: Base-Base interactions energy: -198.991 where: short stacking energy: -86.345 Base-Backbone interact. energy: -0.001 local terms energy: -88.087450 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -24.837 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: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -273.342160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.342160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.475518 (E_RNA) where: Base-Base interactions energy: -187.227 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.068 local terms energy: -86.180689 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -24.564 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: 123 Temperature: 1.250000 Total energy: -277.095422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.095422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.755561 (E_RNA) where: Base-Base interactions energy: -185.583 where: short stacking energy: -73.814 Base-Backbone interact. energy: -0.166 local terms energy: -92.006702 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -26.090 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -262.045624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.045624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.395080 (E_RNA) where: Base-Base interactions energy: -185.710 where: short stacking energy: -83.339 Base-Backbone interact. energy: -0.114 local terms energy: -76.570563 where: bonds (distance) C4'-P energy: -9.534 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -249.574988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.574988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.862416 (E_RNA) where: Base-Base interactions energy: -174.335 where: short stacking energy: -70.595 Base-Backbone interact. energy: -0.026 local terms energy: -75.501418 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -309.426354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.426354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.476496 (E_RNA) where: Base-Base interactions energy: -208.531 where: short stacking energy: -91.557 Base-Backbone interact. energy: -0.030 local terms energy: -100.915131 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -28.051 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: 2 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -295.207521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.207521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.207521 (E_RNA) where: Base-Base interactions energy: -203.576 where: short stacking energy: -85.341 Base-Backbone interact. energy: -0.157 local terms energy: -91.474290 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -25.160 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: 124 Temperature: 1.000000 Total energy: -292.987661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.987661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.495850 (E_RNA) where: Base-Base interactions energy: -200.690 where: short stacking energy: -82.555 Base-Backbone interact. energy: -0.077 local terms energy: -92.727903 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -27.087 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: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -293.102682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.102682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.102682 (E_RNA) where: Base-Base interactions energy: -202.939 where: short stacking energy: -87.882 Base-Backbone interact. energy: -0.089 local terms energy: -90.074407 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -14.992 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -286.949637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.949637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.056460 (E_RNA) where: Base-Base interactions energy: -205.029 where: short stacking energy: -88.556 Base-Backbone interact. energy: -0.003 local terms energy: -82.024539 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -282.749510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.749510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.090044 (E_RNA) where: Base-Base interactions energy: -192.813 where: short stacking energy: -82.972 Base-Backbone interact. energy: 0.388 local terms energy: -90.664763 where: bonds (distance) C4'-P energy: -13.778 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -279.243686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.296734 (E_RNA) where: Base-Base interactions energy: -194.210 where: short stacking energy: -79.781 Base-Backbone interact. energy: -0.099 local terms energy: -84.987537 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -272.159875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.159875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.236761 (E_RNA) where: Base-Base interactions energy: -186.534 where: short stacking energy: -77.833 Base-Backbone interact. energy: -0.000 local terms energy: -85.702328 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -25.987 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -220.781074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.781074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.184284 (E_RNA) where: Base-Base interactions energy: -149.046 where: short stacking energy: -67.012 Base-Backbone interact. energy: 1.688 local terms energy: -75.825995 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -19.854 Dist. restrs. and SS energy: 2.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -265.698829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.698829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.864403 (E_RNA) where: Base-Base interactions energy: -189.907 where: short stacking energy: -86.434 Base-Backbone interact. energy: 0.770 local terms energy: -76.727876 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -9.038 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -26.933 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: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -304.593560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.593560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.886438 (E_RNA) where: Base-Base interactions energy: -206.778 where: short stacking energy: -87.573 Base-Backbone interact. energy: -0.745 local terms energy: -97.363934 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -27.761 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -301.242108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.242108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.439875 (E_RNA) where: Base-Base interactions energy: -207.984 where: short stacking energy: -94.862 Base-Backbone interact. energy: -0.099 local terms energy: -93.356714 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -298.687444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.687444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.830978 (E_RNA) where: Base-Base interactions energy: -207.287 where: short stacking energy: -85.997 Base-Backbone interact. energy: -0.002 local terms energy: -91.541755 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -26.621 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -290.478216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.478216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.755487 (E_RNA) where: Base-Base interactions energy: -200.813 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.120 local terms energy: -89.822835 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -285.761984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.761984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.803752 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.169 local terms energy: -89.307466 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -284.494862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.494862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.617952 (E_RNA) where: Base-Base interactions energy: -196.157 where: short stacking energy: -85.447 Base-Backbone interact. energy: -0.001 local terms energy: -88.459372 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -28.743 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: 6 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -281.666556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.666556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.984667 (E_RNA) where: Base-Base interactions energy: -190.427 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.321 local terms energy: -91.236310 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -277.286519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.286519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.603616 (E_RNA) where: Base-Base interactions energy: -194.964 where: short stacking energy: -84.606 Base-Backbone interact. energy: -0.015 local terms energy: -82.624549 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -265.577732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.577732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.792665 (E_RNA) where: Base-Base interactions energy: -181.497 where: short stacking energy: -80.755 Base-Backbone interact. energy: -0.931 local terms energy: -83.364500 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -20.812 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: 125 Temperature: 1.350000 Total energy: -272.226633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.226633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.392139 (E_RNA) where: Base-Base interactions energy: -190.325 where: short stacking energy: -83.040 Base-Backbone interact. energy: -0.026 local terms energy: -82.040926 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -22.808 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: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -296.949987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.949987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.110316 (E_RNA) where: Base-Base interactions energy: -202.125 where: short stacking energy: -89.567 Base-Backbone interact. energy: -0.007 local terms energy: -94.977968 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -26.728 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: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -295.770602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.770602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.948015 (E_RNA) where: Base-Base interactions energy: -209.064 where: short stacking energy: -92.905 Base-Backbone interact. energy: -0.000 local terms energy: -86.883591 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -28.215 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -295.800863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.800863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.874594 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -86.897 Base-Backbone interact. energy: -0.067 local terms energy: -93.427705 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -29.223 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: 2 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -293.737782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.737782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.973019 (E_RNA) where: Base-Base interactions energy: -205.469 where: short stacking energy: -88.116 Base-Backbone interact. energy: -0.039 local terms energy: -88.465186 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -28.436 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -284.193743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.193743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.563051 (E_RNA) where: Base-Base interactions energy: -197.182 where: short stacking energy: -83.436 Base-Backbone interact. energy: -0.004 local terms energy: -87.376333 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -13.624 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -25.879 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -283.144403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.144403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.251328 (E_RNA) where: Base-Base interactions energy: -189.922 where: short stacking energy: -81.000 Base-Backbone interact. energy: -0.002 local terms energy: -93.328014 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -26.754 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -281.534727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.534727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.712714 (E_RNA) where: Base-Base interactions energy: -183.852 where: short stacking energy: -74.015 Base-Backbone interact. energy: -0.327 local terms energy: -97.533535 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -26.021 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -273.913517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.913517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.932585 (E_RNA) where: Base-Base interactions energy: -186.984 where: short stacking energy: -76.519 Base-Backbone interact. energy: -0.001 local terms energy: -86.947665 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -26.829 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -274.948361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.948361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.610325 (E_RNA) where: Base-Base interactions energy: -192.987 where: short stacking energy: -83.152 Base-Backbone interact. energy: -0.002 local terms energy: -82.621596 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -267.273989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.273989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.435913 (E_RNA) where: Base-Base interactions energy: -189.232 where: short stacking energy: -78.295 Base-Backbone interact. energy: -0.496 local terms energy: -77.707955 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -9.015 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -301.341167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.341167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.587469 (E_RNA) where: Base-Base interactions energy: -204.109 where: short stacking energy: -90.099 Base-Backbone interact. energy: -0.356 local terms energy: -97.122409 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -26.880 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -304.970118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.970118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.000065 (E_RNA) where: Base-Base interactions energy: -216.042 where: short stacking energy: -87.485 Base-Backbone interact. energy: -0.035 local terms energy: -88.922640 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -26.924 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: 3 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -292.661279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.661279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.700740 (E_RNA) where: Base-Base interactions energy: -199.476 where: short stacking energy: -83.889 Base-Backbone interact. energy: -0.339 local terms energy: -92.886089 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -26.837 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: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -289.112409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.112409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.295275 (E_RNA) where: Base-Base interactions energy: -197.136 where: short stacking energy: -82.552 Base-Backbone interact. energy: -0.127 local terms energy: -92.031825 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -24.590 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: 2 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -293.860836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.860836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.993696 (E_RNA) where: Base-Base interactions energy: -203.058 where: short stacking energy: -88.953 Base-Backbone interact. energy: 0.252 local terms energy: -91.187121 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -276.555550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.555550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.753970 (E_RNA) where: Base-Base interactions energy: -193.819 where: short stacking energy: -84.208 Base-Backbone interact. energy: 1.280 local terms energy: -84.214804 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -26.538 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: 9 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -275.412379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.412379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.645169 (E_RNA) where: Base-Base interactions energy: -197.182 where: short stacking energy: -82.411 Base-Backbone interact. energy: -0.599 local terms energy: -77.863782 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -275.662292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.662292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.946460 (E_RNA) where: Base-Base interactions energy: -187.993 where: short stacking energy: -74.038 Base-Backbone interact. energy: -0.095 local terms energy: -87.858014 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -15.051 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -25.909 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: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -270.065030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.065030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.268253 (E_RNA) where: Base-Base interactions energy: -187.480 where: short stacking energy: -80.084 Base-Backbone interact. energy: -0.499 local terms energy: -82.289179 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -264.258101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.258101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.490538 (E_RNA) where: Base-Base interactions energy: -187.358 where: short stacking energy: -82.784 Base-Backbone interact. energy: -0.077 local terms energy: -77.055766 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -3.107 tors. eta vs tors. theta energy: -26.631 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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -308.880831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.880831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.904032 (E_RNA) where: Base-Base interactions energy: -215.420 where: short stacking energy: -92.050 Base-Backbone interact. energy: -0.389 local terms energy: -93.094943 where: bonds (distance) C4'-P energy: -17.902 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -27.390 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: 128 Temperature: 0.950000 Total energy: -300.719588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.719588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.782733 (E_RNA) where: Base-Base interactions energy: -206.101 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.385 local terms energy: -94.296788 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -27.550 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: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -292.742951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.742951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.851421 (E_RNA) where: Base-Base interactions energy: -198.770 where: short stacking energy: -84.764 Base-Backbone interact. energy: -0.001 local terms energy: -94.080609 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -26.589 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -288.521526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.521526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.593204 (E_RNA) where: Base-Base interactions energy: -202.182 where: short stacking energy: -82.725 Base-Backbone interact. energy: -0.044 local terms energy: -86.367553 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -25.966 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -282.317701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.317701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.887437 (E_RNA) where: Base-Base interactions energy: -195.129 where: short stacking energy: -83.515 Base-Backbone interact. energy: -0.018 local terms energy: -87.740548 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -25.263 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -289.421331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.421331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.593455 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -85.588 Base-Backbone interact. energy: -0.810 local terms energy: -95.958779 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -27.005 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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -274.994649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.994649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.260301 (E_RNA) where: Base-Base interactions energy: -187.639 where: short stacking energy: -80.444 Base-Backbone interact. energy: 0.074 local terms energy: -87.695272 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -23.125 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -268.443335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.443335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.563923 (E_RNA) where: Base-Base interactions energy: -188.792 where: short stacking energy: -79.137 Base-Backbone interact. energy: -0.001 local terms energy: -79.770538 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -23.167 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -257.016250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.016250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.093762 (E_RNA) where: Base-Base interactions energy: -173.166 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.005 local terms energy: -83.922955 where: bonds (distance) C4'-P energy: -15.331 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -20.873 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -271.324821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.324821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.642268 (E_RNA) where: Base-Base interactions energy: -185.136 where: short stacking energy: -80.386 Base-Backbone interact. energy: -0.011 local terms energy: -86.495542 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -24.843 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -298.794681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.794681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.899905 (E_RNA) where: Base-Base interactions energy: -208.650 where: short stacking energy: -91.325 Base-Backbone interact. energy: -0.082 local terms energy: -90.168376 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -27.267 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: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -303.820940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.820940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.977498 (E_RNA) where: Base-Base interactions energy: -200.724 where: short stacking energy: -87.748 Base-Backbone interact. energy: -0.007 local terms energy: -103.245814 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -29.446 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: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -291.035554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.035554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.056585 (E_RNA) where: Base-Base interactions energy: -194.660 where: short stacking energy: -80.474 Base-Backbone interact. energy: -0.030 local terms energy: -96.366828 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -23.688 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: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -288.710979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.710979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.870805 (E_RNA) where: Base-Base interactions energy: -195.992 where: short stacking energy: -86.564 Base-Backbone interact. energy: -0.113 local terms energy: -92.765345 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -26.502 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: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -294.429343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.429343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.620600 (E_RNA) where: Base-Base interactions energy: -200.471 where: short stacking energy: -85.307 Base-Backbone interact. energy: -0.432 local terms energy: -93.717728 where: bonds (distance) C4'-P energy: -17.587 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -28.585 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: 2 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -275.284497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.284497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.309121 (E_RNA) where: Base-Base interactions energy: -198.320 where: short stacking energy: -85.788 Base-Backbone interact. energy: -0.001 local terms energy: -76.987951 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -12.036 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -24.974 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: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -274.845259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.845259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.861738 (E_RNA) where: Base-Base interactions energy: -187.471 where: short stacking energy: -75.581 Base-Backbone interact. energy: -0.486 local terms energy: -86.905354 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -23.474 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -264.849613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.849613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.009461 (E_RNA) where: Base-Base interactions energy: -188.360 where: short stacking energy: -80.263 Base-Backbone interact. energy: -0.082 local terms energy: -76.567270 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -7.922 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -23.548 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: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -267.230064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.230064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.311634 (E_RNA) where: Base-Base interactions energy: -185.058 where: short stacking energy: -75.792 Base-Backbone interact. energy: -0.052 local terms energy: -82.201611 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -21.895 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: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -268.219442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.219442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.222733 (E_RNA) where: Base-Base interactions energy: -188.221 where: short stacking energy: -78.310 Base-Backbone interact. energy: -0.104 local terms energy: -79.897931 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -26.580 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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -304.213366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.213366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.335172 (E_RNA) where: Base-Base interactions energy: -212.330 where: short stacking energy: -93.062 Base-Backbone interact. energy: -0.001 local terms energy: -92.004760 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -304.118555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.118555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.136588 (E_RNA) where: Base-Base interactions energy: -205.811 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.778 local terms energy: -97.546826 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -27.988 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: 130 Temperature: 1.000000 Total energy: -290.789080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.789080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.934308 (E_RNA) where: Base-Base interactions energy: -195.185 where: short stacking energy: -82.640 Base-Backbone interact. energy: -0.162 local terms energy: -95.587855 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -26.855 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: 130 Temperature: 1.050000 Total energy: -285.907759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.907759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.177228 (E_RNA) where: Base-Base interactions energy: -202.670 where: short stacking energy: -86.489 Base-Backbone interact. energy: -0.066 local terms energy: -83.440459 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -286.099838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.099838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.182547 (E_RNA) where: Base-Base interactions energy: -196.798 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.007 local terms energy: -89.377241 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -25.255 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -283.768186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.768186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.884626 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.002 local terms energy: -86.680589 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -22.136 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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -274.820064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.820064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.063135 (E_RNA) where: Base-Base interactions energy: -192.639 where: short stacking energy: -78.277 Base-Backbone interact. energy: -0.003 local terms energy: -82.421617 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -24.043 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: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -267.690143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.690143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.848896 (E_RNA) where: Base-Base interactions energy: -192.763 where: short stacking energy: -82.332 Base-Backbone interact. energy: -0.090 local terms energy: -74.995954 where: bonds (distance) C4'-P energy: -7.747 bonds (distance) P-C4' energy: -11.921 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -28.629 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: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -263.371442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.371442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.462269 (E_RNA) where: Base-Base interactions energy: -186.358 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.005 local terms energy: -77.098555 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -23.154 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -264.631835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.631835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.702160 (E_RNA) where: Base-Base interactions energy: -184.550 where: short stacking energy: -79.327 Base-Backbone interact. energy: -0.065 local terms energy: -80.087636 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -21.931 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: 131 Temperature: 0.900000 Total energy: -303.683099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.683099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792714 (E_RNA) where: Base-Base interactions energy: -203.986 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.551 local terms energy: -99.256118 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -292.583122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.583122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.689310 (E_RNA) where: Base-Base interactions energy: -196.654 where: short stacking energy: -82.559 Base-Backbone interact. energy: -0.004 local terms energy: -96.030699 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -26.176 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: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -297.874958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.874958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.017779 (E_RNA) where: Base-Base interactions energy: -196.672 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.086 local terms energy: -101.259897 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -28.249 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -289.816943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.816943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.958995 (E_RNA) where: Base-Base interactions energy: -200.048 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.094 local terms energy: -89.816794 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -27.855 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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -290.675900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.675900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.865704 (E_RNA) where: Base-Base interactions energy: -197.988 where: short stacking energy: -83.986 Base-Backbone interact. energy: 0.329 local terms energy: -93.207135 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -25.304 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: 131 Temperature: 1.150000 Total energy: -280.967655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.967655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.177038 (E_RNA) where: Base-Base interactions energy: -196.902 where: short stacking energy: -81.545 Base-Backbone interact. energy: -0.003 local terms energy: -84.271940 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -21.083 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: 131 Temperature: 1.200000 Total energy: -292.424001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.424001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.669187 (E_RNA) where: Base-Base interactions energy: -205.569 where: short stacking energy: -87.232 Base-Backbone interact. energy: -0.084 local terms energy: -87.016259 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -27.143 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -274.718341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.718341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.998952 (E_RNA) where: Base-Base interactions energy: -198.953 where: short stacking energy: -86.605 Base-Backbone interact. energy: -0.003 local terms energy: -76.042275 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -6.139 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -25.210 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -261.255103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.255103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.362422 (E_RNA) where: Base-Base interactions energy: -186.180 where: short stacking energy: -74.480 Base-Backbone interact. energy: -0.171 local terms energy: -75.011224 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -25.663 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: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -267.566663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.566663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.907886 (E_RNA) where: Base-Base interactions energy: -182.157 where: short stacking energy: -73.709 Base-Backbone interact. energy: -0.592 local terms energy: -85.158834 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -306.316984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.316984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.576169 (E_RNA) where: Base-Base interactions energy: -208.868 where: short stacking energy: -83.718 Base-Backbone interact. energy: -0.004 local terms energy: -97.704636 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -26.083 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -301.495719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.495719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.511887 (E_RNA) where: Base-Base interactions energy: -212.758 where: short stacking energy: -91.491 Base-Backbone interact. energy: -0.633 local terms energy: -88.121391 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -27.791 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: 132 Temperature: 1.000000 Total energy: -290.639016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.639016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.650172 (E_RNA) where: Base-Base interactions energy: -199.695 where: short stacking energy: -79.528 Base-Backbone interact. energy: -0.419 local terms energy: -90.535261 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -25.778 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -286.037324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.037324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.214983 (E_RNA) where: Base-Base interactions energy: -198.528 where: short stacking energy: -85.868 Base-Backbone interact. energy: -0.137 local terms energy: -87.549850 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -28.199 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -283.521907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.521907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.752155 (E_RNA) where: Base-Base interactions energy: -190.459 where: short stacking energy: -79.382 Base-Backbone interact. energy: 0.024 local terms energy: -93.317424 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -25.007 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: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -288.438215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.438215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.700673 (E_RNA) where: Base-Base interactions energy: -199.328 where: short stacking energy: -82.354 Base-Backbone interact. energy: -0.030 local terms energy: -89.341776 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -279.538355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.538355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.742124 (E_RNA) where: Base-Base interactions energy: -196.595 where: short stacking energy: -84.146 Base-Backbone interact. energy: -0.240 local terms energy: -82.907028 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -11.057 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -277.596547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.596547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.768219 (E_RNA) where: Base-Base interactions energy: -190.084 where: short stacking energy: -77.654 Base-Backbone interact. energy: -0.290 local terms energy: -87.394149 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -271.216843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.216843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.757165 (E_RNA) where: Base-Base interactions energy: -180.992 where: short stacking energy: -87.996 Base-Backbone interact. energy: -0.091 local terms energy: -90.674856 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -26.289 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -269.950850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.950850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.798335 (E_RNA) where: Base-Base interactions energy: -185.164 where: short stacking energy: -80.620 Base-Backbone interact. energy: -0.255 local terms energy: -85.379786 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -300.590767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.590767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.669376 (E_RNA) where: Base-Base interactions energy: -203.342 where: short stacking energy: -87.639 Base-Backbone interact. energy: 0.307 local terms energy: -97.633968 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -26.865 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: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -298.281355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.281355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.345561 (E_RNA) where: Base-Base interactions energy: -205.149 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.006 local terms energy: -93.190146 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -29.722 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: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -298.023825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.023825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201202 (E_RNA) where: Base-Base interactions energy: -207.814 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.110 local terms energy: -90.277383 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -28.024 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -297.454331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.454331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.536129 (E_RNA) where: Base-Base interactions energy: -204.202 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.821 local terms energy: -92.513026 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -28.854 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: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -284.193044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.193044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.261555 (E_RNA) where: Base-Base interactions energy: -198.322 where: short stacking energy: -84.069 Base-Backbone interact. energy: -0.100 local terms energy: -85.839815 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -26.663 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -284.495365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.495365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.529529 (E_RNA) where: Base-Base interactions energy: -195.214 where: short stacking energy: -86.768 Base-Backbone interact. energy: -0.317 local terms energy: -88.997642 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -26.457 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: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -276.355531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.355531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.374640 (E_RNA) where: Base-Base interactions energy: -194.793 where: short stacking energy: -79.842 Base-Backbone interact. energy: -0.092 local terms energy: -81.489707 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -25.617 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: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -274.566993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.566993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.717624 (E_RNA) where: Base-Base interactions energy: -196.928 where: short stacking energy: -76.251 Base-Backbone interact. energy: 1.771 local terms energy: -79.560441 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -8.603 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -21.347 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: 133 Temperature: 1.300000 Total energy: -269.778946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.778946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.083591 (E_RNA) where: Base-Base interactions energy: -192.482 where: short stacking energy: -85.652 Base-Backbone interact. energy: 0.252 local terms energy: -77.853834 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -258.356350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.356350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.011288 (E_RNA) where: Base-Base interactions energy: -182.904 where: short stacking energy: -79.712 Base-Backbone interact. energy: -0.041 local terms energy: -76.066114 where: bonds (distance) C4'-P energy: -8.442 bonds (distance) P-C4' energy: -13.139 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -26.013 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: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -305.522949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.522949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.673217 (E_RNA) where: Base-Base interactions energy: -213.177 where: short stacking energy: -90.493 Base-Backbone interact. energy: -0.001 local terms energy: -92.495793 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -296.581905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.581905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.823313 (E_RNA) where: Base-Base interactions energy: -202.432 where: short stacking energy: -83.186 Base-Backbone interact. energy: -0.888 local terms energy: -93.502817 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -297.429801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.429801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.479215 (E_RNA) where: Base-Base interactions energy: -203.425 where: short stacking energy: -89.849 Base-Backbone interact. energy: -0.058 local terms energy: -93.996392 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -290.344864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.344864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.474120 (E_RNA) where: Base-Base interactions energy: -199.463 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.679 local terms energy: -90.331354 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -27.118 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: 6 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -280.755419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.755419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.312805 (E_RNA) where: Base-Base interactions energy: -190.346 where: short stacking energy: -86.005 Base-Backbone interact. energy: -0.008 local terms energy: -90.958149 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -25.496 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: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -282.763959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.763959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.826162 (E_RNA) where: Base-Base interactions energy: -191.126 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.245 local terms energy: -91.455463 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -19.378 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -24.425 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: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -279.475880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.475880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.685722 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -80.654 Base-Backbone interact. energy: -0.018 local terms energy: -90.203206 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -274.025503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.025503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.547088 (E_RNA) where: Base-Base interactions energy: -189.795 where: short stacking energy: -78.343 Base-Backbone interact. energy: 0.562 local terms energy: -85.314029 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -24.989 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -273.454973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.454973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.756433 (E_RNA) where: Base-Base interactions energy: -182.765 where: short stacking energy: -79.181 Base-Backbone interact. energy: 0.118 local terms energy: -91.109884 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -25.292 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -254.710037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.710037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.975609 (E_RNA) where: Base-Base interactions energy: -176.996 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.012 local terms energy: -77.967729 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -12.474 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -21.234 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -302.888727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.888727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.069005 (E_RNA) where: Base-Base interactions energy: -206.588 where: short stacking energy: -91.623 Base-Backbone interact. energy: -0.163 local terms energy: -96.317666 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -28.282 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: 135 Temperature: 0.950000 Total energy: -301.439615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.439615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.740288 (E_RNA) where: Base-Base interactions energy: -199.848 where: short stacking energy: -85.331 Base-Backbone interact. energy: 0.431 local terms energy: -102.322414 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -297.674266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.674266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.817977 (E_RNA) where: Base-Base interactions energy: -206.636 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.589 local terms energy: -90.593003 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -26.711 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: 135 Temperature: 1.050000 Total energy: -295.556677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.556677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.661487 (E_RNA) where: Base-Base interactions energy: -207.784 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.005 local terms energy: -87.871709 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -292.383100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.383100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.383100 (E_RNA) where: Base-Base interactions energy: -197.716 where: short stacking energy: -84.238 Base-Backbone interact. energy: -0.000 local terms energy: -94.666887 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -25.683 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: 135 Temperature: 1.150000 Total energy: -290.572883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.572883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.701707 (E_RNA) where: Base-Base interactions energy: -202.228 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.290 local terms energy: -88.183350 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -27.704 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: 135 Temperature: 1.200000 Total energy: -271.538841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.538841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.858750 (E_RNA) where: Base-Base interactions energy: -191.073 where: short stacking energy: -84.147 Base-Backbone interact. energy: -0.101 local terms energy: -80.685245 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -282.580153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.580153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.987439 (E_RNA) where: Base-Base interactions energy: -192.864 where: short stacking energy: -78.470 Base-Backbone interact. energy: -0.075 local terms energy: -90.048413 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -26.134 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: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -275.566024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.566024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.708124 (E_RNA) where: Base-Base interactions energy: -188.012 where: short stacking energy: -74.127 Base-Backbone interact. energy: 0.180 local terms energy: -87.875682 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -259.569399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.569399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.715890 (E_RNA) where: Base-Base interactions energy: -186.075 where: short stacking energy: -80.290 Base-Backbone interact. energy: -0.012 local terms energy: -73.629082 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -21.513 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: 7 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -300.030226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.030226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.075696 (E_RNA) where: Base-Base interactions energy: -209.600 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.003 local terms energy: -90.472788 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -27.699 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: 136 Temperature: 0.950000 Total energy: -300.285691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.285691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.546777 (E_RNA) where: Base-Base interactions energy: -203.208 where: short stacking energy: -88.088 Base-Backbone interact. energy: -0.395 local terms energy: -96.943362 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -12.978 tors. eta vs tors. theta energy: -28.744 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: 136 Temperature: 1.000000 Total energy: -290.788605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.788605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.935042 (E_RNA) where: Base-Base interactions energy: -202.708 where: short stacking energy: -84.560 Base-Backbone interact. energy: -0.103 local terms energy: -88.123963 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -26.036 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: 136 Temperature: 1.050000 Total energy: -290.808648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.808648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.041108 (E_RNA) where: Base-Base interactions energy: -198.699 where: short stacking energy: -82.809 Base-Backbone interact. energy: -0.001 local terms energy: -92.340682 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -287.081333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.081333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.554679 (E_RNA) where: Base-Base interactions energy: -197.029 where: short stacking energy: -82.941 Base-Backbone interact. energy: -0.001 local terms energy: -90.524730 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -278.320730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.320730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.047932 (E_RNA) where: Base-Base interactions energy: -186.512 where: short stacking energy: -81.893 Base-Backbone interact. energy: -0.231 local terms energy: -92.304891 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -27.509 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -275.638339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.638339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.788536 (E_RNA) where: Base-Base interactions energy: -188.205 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.013 local terms energy: -87.570895 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -271.542184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.542184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.675703 (E_RNA) where: Base-Base interactions energy: -188.637 where: short stacking energy: -82.461 Base-Backbone interact. energy: -0.001 local terms energy: -83.038032 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -27.615 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -253.934191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.934191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.621631 (E_RNA) where: Base-Base interactions energy: -174.939 where: short stacking energy: -74.523 Base-Backbone interact. energy: -0.005 local terms energy: -79.676884 where: bonds (distance) C4'-P energy: -12.653 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -257.988663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.988663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.128423 (E_RNA) where: Base-Base interactions energy: -171.846 where: short stacking energy: -68.433 Base-Backbone interact. energy: 0.271 local terms energy: -86.553704 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -305.096794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.096794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.177614 (E_RNA) where: Base-Base interactions energy: -209.318 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.006 local terms energy: -95.853598 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -298.160935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.160935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.283831 (E_RNA) where: Base-Base interactions energy: -204.465 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.018 local terms energy: -93.801327 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -299.251070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.251070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.393646 (E_RNA) where: Base-Base interactions energy: -210.874 where: short stacking energy: -90.683 Base-Backbone interact. energy: -0.015 local terms energy: -88.505033 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -9.697 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -286.286908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.286908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.438016 (E_RNA) where: Base-Base interactions energy: -200.971 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.039 local terms energy: -85.427761 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -8.578 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -289.009713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.009713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.132433 (E_RNA) where: Base-Base interactions energy: -199.163 where: short stacking energy: -83.999 Base-Backbone interact. energy: -0.343 local terms energy: -89.626178 where: bonds (distance) C4'-P energy: -16.143 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -282.211150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.211150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.596547 (E_RNA) where: Base-Base interactions energy: -192.972 where: short stacking energy: -82.443 Base-Backbone interact. energy: 2.277 local terms energy: -91.901751 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -282.872035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.872035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.493655 (E_RNA) where: Base-Base interactions energy: -193.486 where: short stacking energy: -80.262 Base-Backbone interact. energy: -0.017 local terms energy: -89.990899 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -273.939083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.939083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.079390 (E_RNA) where: Base-Base interactions energy: -185.050 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.007 local terms energy: -89.022332 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -26.245 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: 137 Temperature: 1.300000 Total energy: -278.016242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.016242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.319980 (E_RNA) where: Base-Base interactions energy: -196.826 where: short stacking energy: -88.614 Base-Backbone interact. energy: -0.045 local terms energy: -81.449350 where: bonds (distance) C4'-P energy: -9.663 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -265.999185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.999185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.067815 (E_RNA) where: Base-Base interactions energy: -188.871 where: short stacking energy: -79.642 Base-Backbone interact. energy: -0.004 local terms energy: -77.192124 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -25.610 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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -300.269621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.269621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.348641 (E_RNA) where: Base-Base interactions energy: -207.403 where: short stacking energy: -86.128 Base-Backbone interact. energy: -0.639 local terms energy: -92.305981 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -26.073 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: 7 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -302.407273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.407273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.477550 (E_RNA) where: Base-Base interactions energy: -209.284 where: short stacking energy: -92.759 Base-Backbone interact. energy: -0.001 local terms energy: -93.191871 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -300.535725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.535725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.713851 (E_RNA) where: Base-Base interactions energy: -210.257 where: short stacking energy: -90.873 Base-Backbone interact. energy: -0.115 local terms energy: -90.341152 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -29.578 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: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -285.384824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.384824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.661218 (E_RNA) where: Base-Base interactions energy: -203.578 where: short stacking energy: -84.958 Base-Backbone interact. energy: -0.006 local terms energy: -82.077085 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -293.617808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.617808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.708966 (E_RNA) where: Base-Base interactions energy: -204.252 where: short stacking energy: -86.978 Base-Backbone interact. energy: -0.472 local terms energy: -88.984999 where: bonds (distance) C4'-P energy: -12.631 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -282.220006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.220006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.461466 (E_RNA) where: Base-Base interactions energy: -199.690 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.344 local terms energy: -82.427001 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -24.554 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -280.010959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.010959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.211306 (E_RNA) where: Base-Base interactions energy: -190.819 where: short stacking energy: -82.793 Base-Backbone interact. energy: -0.405 local terms energy: -88.987736 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -260.946997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.946997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.523356 (E_RNA) where: Base-Base interactions energy: -169.380 where: short stacking energy: -72.985 Base-Backbone interact. energy: -0.166 local terms energy: -91.977511 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -24.847 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: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -284.632175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.632175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.679643 (E_RNA) where: Base-Base interactions energy: -191.482 where: short stacking energy: -84.130 Base-Backbone interact. energy: -0.099 local terms energy: -93.098159 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -256.927511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.927511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.066205 (E_RNA) where: Base-Base interactions energy: -178.577 where: short stacking energy: -74.074 Base-Backbone interact. energy: -0.309 local terms energy: -78.180136 where: bonds (distance) C4'-P energy: -11.141 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -25.627 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: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -298.983767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.983767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.091643 (E_RNA) where: Base-Base interactions energy: -205.673 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.100 local terms energy: -93.318353 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -26.740 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -296.093865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.093865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.308752 (E_RNA) where: Base-Base interactions energy: -209.330 where: short stacking energy: -90.976 Base-Backbone interact. energy: 0.041 local terms energy: -87.019754 where: bonds (distance) C4'-P energy: -8.922 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -26.482 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -296.654597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.654597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.800297 (E_RNA) where: Base-Base interactions energy: -204.130 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.001 local terms energy: -92.669473 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -28.292 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: 2 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -292.848866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.848866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.968050 (E_RNA) where: Base-Base interactions energy: -199.203 where: short stacking energy: -83.540 Base-Backbone interact. energy: -0.706 local terms energy: -93.058501 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -27.678 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: 6 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -282.768463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.768463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.081526 (E_RNA) where: Base-Base interactions energy: -202.916 where: short stacking energy: -88.376 Base-Backbone interact. energy: -0.003 local terms energy: -80.162696 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -12.247 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -276.801003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.801003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.987978 (E_RNA) where: Base-Base interactions energy: -193.641 where: short stacking energy: -80.466 Base-Backbone interact. energy: -0.001 local terms energy: -83.346606 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -275.624025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.624025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.921105 (E_RNA) where: Base-Base interactions energy: -195.320 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.014 local terms energy: -80.586679 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -24.653 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -279.115392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.115392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.416262 (E_RNA) where: Base-Base interactions energy: -188.949 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.004 local terms energy: -90.463530 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -262.205833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.205833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.601662 (E_RNA) where: Base-Base interactions energy: -183.630 where: short stacking energy: -78.908 Base-Backbone interact. energy: -0.032 local terms energy: -78.939386 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -216.575967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.575967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.808897 (E_RNA) where: Base-Base interactions energy: -145.051 where: short stacking energy: -57.992 Base-Backbone interact. energy: -0.646 local terms energy: -74.112274 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 3.233 (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: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -299.246920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.246920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.355512 (E_RNA) where: Base-Base interactions energy: -203.705 where: short stacking energy: -88.822 Base-Backbone interact. energy: -0.000 local terms energy: -95.650394 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -24.284 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: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -300.970584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.970584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.991817 (E_RNA) where: Base-Base interactions energy: -203.891 where: short stacking energy: -90.045 Base-Backbone interact. energy: -0.005 local terms energy: -97.096603 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -27.969 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: 2 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -296.924829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.924829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.077215 (E_RNA) where: Base-Base interactions energy: -201.491 where: short stacking energy: -90.892 Base-Backbone interact. energy: -0.095 local terms energy: -95.490654 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -27.149 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: 7 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -299.295759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.295759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.358950 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.004 local terms energy: -92.949761 where: bonds (distance) C4'-P energy: -17.351 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -27.413 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: 140 Temperature: 1.100000 Total energy: -287.371037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.371037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.476881 (E_RNA) where: Base-Base interactions energy: -190.160 where: short stacking energy: -79.563 Base-Backbone interact. energy: 0.450 local terms energy: -97.766457 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -25.739 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: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -282.961080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.961080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.238310 (E_RNA) where: Base-Base interactions energy: -190.285 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.272 local terms energy: -92.681127 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -263.708335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.708335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.984160 (E_RNA) where: Base-Base interactions energy: -181.453 where: short stacking energy: -76.238 Base-Backbone interact. energy: -0.705 local terms energy: -81.826216 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -23.596 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -276.842607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.842607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.140382 (E_RNA) where: Base-Base interactions energy: -190.539 where: short stacking energy: -79.513 Base-Backbone interact. energy: -0.207 local terms energy: -86.394385 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -24.262 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: 140 Temperature: 1.300000 Total energy: -275.376180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.376180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.947461 (E_RNA) where: Base-Base interactions energy: -188.420 where: short stacking energy: -84.550 Base-Backbone interact. energy: -0.146 local terms energy: -87.381462 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -25.241 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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -265.886014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.886014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.159905 (E_RNA) where: Base-Base interactions energy: -175.475 where: short stacking energy: -74.755 Base-Backbone interact. energy: -0.001 local terms energy: -90.683697 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.022 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: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -302.608114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.608114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.718876 (E_RNA) where: Base-Base interactions energy: -209.569 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.614 local terms energy: -92.535131 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -27.199 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: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -304.016441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.016441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.063639 (E_RNA) where: Base-Base interactions energy: -212.032 where: short stacking energy: -94.482 Base-Backbone interact. energy: -0.097 local terms energy: -91.934711 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -25.587 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: 4 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -297.596560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.596560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.671927 (E_RNA) where: Base-Base interactions energy: -202.622 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.515 local terms energy: -94.535697 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -29.677 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: 141 Temperature: 1.050000 Total energy: -296.440284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.440284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.447683 (E_RNA) where: Base-Base interactions energy: -204.683 where: short stacking energy: -87.406 Base-Backbone interact. energy: 0.796 local terms energy: -92.561115 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -281.922645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.922645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.097687 (E_RNA) where: Base-Base interactions energy: -192.777 where: short stacking energy: -79.690 Base-Backbone interact. energy: -0.163 local terms energy: -89.157172 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -25.037 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -273.153336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.153336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.393549 (E_RNA) where: Base-Base interactions energy: -196.694 where: short stacking energy: -85.122 Base-Backbone interact. energy: -0.103 local terms energy: -76.596885 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -275.540678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.540678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.594952 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -80.786 Base-Backbone interact. energy: -0.058 local terms energy: -78.023511 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -21.272 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -278.738938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.738938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.888811 (E_RNA) where: Base-Base interactions energy: -199.612 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.099 local terms energy: -79.177744 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -24.083 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: 10 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -272.441492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.441492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.511287 (E_RNA) where: Base-Base interactions energy: -179.598 where: short stacking energy: -74.840 Base-Backbone interact. energy: 0.092 local terms energy: -93.004865 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -24.542 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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -258.770699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.770699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.874334 (E_RNA) where: Base-Base interactions energy: -181.601 where: short stacking energy: -81.128 Base-Backbone interact. energy: 1.825 local terms energy: -79.098567 where: bonds (distance) C4'-P energy: -9.830 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -300.544830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.544830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.564982 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -91.646 Base-Backbone interact. energy: -0.017 local terms energy: -95.587686 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -298.294003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.294003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.503960 (E_RNA) where: Base-Base interactions energy: -206.022 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.071 local terms energy: -92.410265 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -27.802 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: 3 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -293.891285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.891285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.996262 (E_RNA) where: Base-Base interactions energy: -207.450 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.006 local terms energy: -86.540678 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -290.674465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.674465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.774881 (E_RNA) where: Base-Base interactions energy: -202.517 where: short stacking energy: -85.771 Base-Backbone interact. energy: -0.000 local terms energy: -88.257244 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -287.059888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.059888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.516584 (E_RNA) where: Base-Base interactions energy: -187.043 where: short stacking energy: -82.649 Base-Backbone interact. energy: -0.046 local terms energy: -100.428322 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -26.715 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -280.866126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.866126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.465568 (E_RNA) where: Base-Base interactions energy: -190.492 where: short stacking energy: -80.328 Base-Backbone interact. energy: 1.300 local terms energy: -92.273938 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -25.570 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: 7, replica: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -283.674942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.674942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.817537 (E_RNA) where: Base-Base interactions energy: -191.667 where: short stacking energy: -83.222 Base-Backbone interact. energy: -0.000 local terms energy: -92.150081 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -26.468 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -275.886615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.886615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.065016 (E_RNA) where: Base-Base interactions energy: -194.095 where: short stacking energy: -82.340 Base-Backbone interact. energy: 1.360 local terms energy: -83.330409 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -26.498 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -268.101431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.101431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.944811 (E_RNA) where: Base-Base interactions energy: -184.237 where: short stacking energy: -75.416 Base-Backbone interact. energy: -0.017 local terms energy: -84.691162 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -24.940 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: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -254.876545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.876545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.269325 (E_RNA) where: Base-Base interactions energy: -174.361 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.248 local terms energy: -80.660239 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -23.357 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: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -301.163550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.163550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.194317 (E_RNA) where: Base-Base interactions energy: -207.698 where: short stacking energy: -87.916 Base-Backbone interact. energy: -0.001 local terms energy: -93.495401 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -24.013 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: 3 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -300.770147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.770147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.774898 (E_RNA) where: Base-Base interactions energy: -211.564 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.060 local terms energy: -89.149933 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -27.074 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: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -291.346766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.346766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.575425 (E_RNA) where: Base-Base interactions energy: -205.787 where: short stacking energy: -85.964 Base-Backbone interact. energy: -0.590 local terms energy: -85.198592 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -24.609 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: 5 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -288.002389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.002389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.206019 (E_RNA) where: Base-Base interactions energy: -193.413 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.078 local terms energy: -94.714881 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -280.176055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.176055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.266552 (E_RNA) where: Base-Base interactions energy: -196.112 where: short stacking energy: -84.225 Base-Backbone interact. energy: -0.118 local terms energy: -84.036524 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -27.522 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -277.835262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.835262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.304400 (E_RNA) where: Base-Base interactions energy: -193.864 where: short stacking energy: -78.985 Base-Backbone interact. energy: 0.937 local terms energy: -85.377672 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -8.701 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -271.503928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.503928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.630812 (E_RNA) where: Base-Base interactions energy: -191.532 where: short stacking energy: -80.379 Base-Backbone interact. energy: -0.059 local terms energy: -80.040364 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -277.753250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.753250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.440368 (E_RNA) where: Base-Base interactions energy: -187.793 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.212 local terms energy: -90.435688 where: bonds (distance) C4'-P energy: -15.725 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -25.753 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -263.199583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.199583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.363718 (E_RNA) where: Base-Base interactions energy: -186.018 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.012 local terms energy: -77.334216 where: bonds (distance) C4'-P energy: -8.170 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -23.860 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: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -264.225443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.225443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.826714 (E_RNA) where: Base-Base interactions energy: -184.026 where: short stacking energy: -76.660 Base-Backbone interact. energy: -0.054 local terms energy: -80.746864 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -297.868979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.868979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.573690 (E_RNA) where: Base-Base interactions energy: -199.354 where: short stacking energy: -88.081 Base-Backbone interact. energy: -0.500 local terms energy: -98.719716 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -26.290 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: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -302.747564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.747564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.796203 (E_RNA) where: Base-Base interactions energy: -204.171 where: short stacking energy: -84.497 Base-Backbone interact. energy: 1.713 local terms energy: -100.337392 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -26.859 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: 8 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -292.120965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.120965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.414862 (E_RNA) where: Base-Base interactions energy: -204.164 where: short stacking energy: -92.619 Base-Backbone interact. energy: -0.004 local terms energy: -88.246018 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -28.095 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: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -292.352734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.352734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.526210 (E_RNA) where: Base-Base interactions energy: -200.154 where: short stacking energy: -86.359 Base-Backbone interact. energy: -0.059 local terms energy: -92.313093 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -26.265 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: 1 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -284.716870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.716870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.987865 (E_RNA) where: Base-Base interactions energy: -199.515 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.344 local terms energy: -85.128920 where: bonds (distance) C4'-P energy: -15.761 bonds (distance) P-C4' energy: -11.708 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -282.374622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.374622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.746773 (E_RNA) where: Base-Base interactions energy: -196.668 where: short stacking energy: -87.767 Base-Backbone interact. energy: -0.012 local terms energy: -86.066987 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -276.323592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.323592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.630368 (E_RNA) where: Base-Base interactions energy: -189.674 where: short stacking energy: -81.445 Base-Backbone interact. energy: 0.098 local terms energy: -87.054837 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -24.795 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -281.673269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.673269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726375 (E_RNA) where: Base-Base interactions energy: -190.214 where: short stacking energy: -82.514 Base-Backbone interact. energy: -0.212 local terms energy: -91.299976 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -24.894 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -269.095479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.095479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.162428 (E_RNA) where: Base-Base interactions energy: -187.776 where: short stacking energy: -76.671 Base-Backbone interact. energy: 0.024 local terms energy: -81.410260 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -19.920 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: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -260.510604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.510604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770810 (E_RNA) where: Base-Base interactions energy: -186.842 where: short stacking energy: -81.529 Base-Backbone interact. energy: 1.952 local terms energy: -75.880466 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -8.804 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -23.623 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: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -302.556325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.556325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.839452 (E_RNA) where: Base-Base interactions energy: -210.139 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.035 local terms energy: -92.665138 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -26.459 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -295.113253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.113253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.291740 (E_RNA) where: Base-Base interactions energy: -203.710 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.123 local terms energy: -91.459320 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -26.388 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: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -294.365304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.365304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.386054 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -88.216 Base-Backbone interact. energy: -0.113 local terms energy: -93.194937 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -25.754 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: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -295.987424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.987424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.025273 (E_RNA) where: Base-Base interactions energy: -204.538 where: short stacking energy: -84.142 Base-Backbone interact. energy: -0.025 local terms energy: -91.461568 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -25.986 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: 1 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -286.573790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.573790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.625212 (E_RNA) where: Base-Base interactions energy: -207.585 where: short stacking energy: -91.622 Base-Backbone interact. energy: 0.611 local terms energy: -79.652095 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -26.688 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: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -282.791747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.791747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.866160 (E_RNA) where: Base-Base interactions energy: -196.073 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.111 local terms energy: -86.682770 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -26.894 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: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -280.229813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.229813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.363678 (E_RNA) where: Base-Base interactions energy: -192.067 where: short stacking energy: -85.024 Base-Backbone interact. energy: -0.363 local terms energy: -87.934116 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -272.684909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.684909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.255853 (E_RNA) where: Base-Base interactions energy: -186.760 where: short stacking energy: -76.794 Base-Backbone interact. energy: 1.867 local terms energy: -88.362947 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -11.700 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -25.989 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -267.957233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.957233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.038698 (E_RNA) where: Base-Base interactions energy: -182.012 where: short stacking energy: -69.069 Base-Backbone interact. energy: -0.066 local terms energy: -85.960248 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -22.863 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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -257.778040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.778040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.197765 (E_RNA) where: Base-Base interactions energy: -177.306 where: short stacking energy: -73.326 Base-Backbone interact. energy: 1.403 local terms energy: -82.294220 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -22.793 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -299.970564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.970564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.012042 (E_RNA) where: Base-Base interactions energy: -210.410 where: short stacking energy: -89.778 Base-Backbone interact. energy: -0.002 local terms energy: -89.599164 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -17.054 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -27.134 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: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -305.125741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.125741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.191648 (E_RNA) where: Base-Base interactions energy: -213.728 where: short stacking energy: -94.565 Base-Backbone interact. energy: -0.123 local terms energy: -91.340330 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -27.990 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: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -299.456591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.456591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.915074 (E_RNA) where: Base-Base interactions energy: -203.926 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.001 local terms energy: -95.987537 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -25.712 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -293.093463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.093463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.458420 (E_RNA) where: Base-Base interactions energy: -197.011 where: short stacking energy: -89.926 Base-Backbone interact. energy: -0.003 local terms energy: -96.445005 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -289.591671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.591671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835918 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.002 local terms energy: -92.221010 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -292.031023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.031023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.157851 (E_RNA) where: Base-Base interactions energy: -194.185 where: short stacking energy: -84.933 Base-Backbone interact. energy: -0.674 local terms energy: -97.299096 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -28.925 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: 146 Temperature: 1.200000 Total energy: -274.401282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.401282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.625472 (E_RNA) where: Base-Base interactions energy: -191.071 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.063 local terms energy: -83.491585 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -279.083031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.083031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.206172 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -79.317 Base-Backbone interact. energy: -0.043 local terms energy: -87.240217 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -267.737755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.737755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.071650 (E_RNA) where: Base-Base interactions energy: -181.293 where: short stacking energy: -73.009 Base-Backbone interact. energy: -0.079 local terms energy: -86.700164 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -26.834 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -221.337340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.337340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.150481 (E_RNA) where: Base-Base interactions energy: -153.666 where: short stacking energy: -61.522 Base-Backbone interact. energy: -0.052 local terms energy: -72.432620 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 4.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -301.199906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.199906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.416181 (E_RNA) where: Base-Base interactions energy: -209.922 where: short stacking energy: -94.255 Base-Backbone interact. energy: -0.704 local terms energy: -90.790286 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -27.323 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: 147 Temperature: 0.950000 Total energy: -298.661189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.661189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.701459 (E_RNA) where: Base-Base interactions energy: -207.918 where: short stacking energy: -90.265 Base-Backbone interact. energy: -0.124 local terms energy: -90.659697 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -27.915 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -301.148302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.148302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.453839 (E_RNA) where: Base-Base interactions energy: -205.834 where: short stacking energy: -92.206 Base-Backbone interact. energy: -0.093 local terms energy: -95.526156 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -290.175868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.175868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.682292 (E_RNA) where: Base-Base interactions energy: -201.230 where: short stacking energy: -90.111 Base-Backbone interact. energy: -0.042 local terms energy: -89.409790 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -287.304718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.304718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.469276 (E_RNA) where: Base-Base interactions energy: -199.356 where: short stacking energy: -85.997 Base-Backbone interact. energy: -0.100 local terms energy: -88.013608 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -26.275 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: 147 Temperature: 1.150000 Total energy: -295.976358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.976358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.111397 (E_RNA) where: Base-Base interactions energy: -203.799 where: short stacking energy: -90.027 Base-Backbone interact. energy: -0.088 local terms energy: -92.225111 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -29.408 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: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -281.192035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.192035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.379171 (E_RNA) where: Base-Base interactions energy: -192.003 where: short stacking energy: -79.207 Base-Backbone interact. energy: -0.025 local terms energy: -89.351955 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -26.125 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -276.723675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.723675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.740560 (E_RNA) where: Base-Base interactions energy: -189.429 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.113 local terms energy: -87.197937 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -25.437 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -276.714010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.714010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.723139 (E_RNA) where: Base-Base interactions energy: -197.822 where: short stacking energy: -82.020 Base-Backbone interact. energy: -0.042 local terms energy: -78.859490 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -11.019 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -25.913 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: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -237.548505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.548505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.956676 (E_RNA) where: Base-Base interactions energy: -163.719 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.011 local terms energy: -74.226697 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -16.320 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: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -303.241215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.241215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.329550 (E_RNA) where: Base-Base interactions energy: -207.460 where: short stacking energy: -87.056 Base-Backbone interact. energy: -0.001 local terms energy: -95.868589 where: bonds (distance) C4'-P energy: -13.244 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -293.720005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.720005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.749163 (E_RNA) where: Base-Base interactions energy: -209.803 where: short stacking energy: -86.399 Base-Backbone interact. energy: -0.003 local terms energy: -83.943976 where: bonds (distance) C4'-P energy: -17.993 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -17.507 flat angles P-C4'-P energy: -8.551 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -289.605629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.605629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.668269 (E_RNA) where: Base-Base interactions energy: -196.281 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.003 local terms energy: -93.383621 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -25.231 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: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -292.683675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.683675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.758984 (E_RNA) where: Base-Base interactions energy: -196.538 where: short stacking energy: -88.749 Base-Backbone interact. energy: -0.017 local terms energy: -96.203995 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -24.256 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: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -289.228545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.228545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.290687 (E_RNA) where: Base-Base interactions energy: -200.473 where: short stacking energy: -89.230 Base-Backbone interact. energy: -0.001 local terms energy: -88.816897 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -26.838 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: 2 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -279.155683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.155683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.245947 (E_RNA) where: Base-Base interactions energy: -192.824 where: short stacking energy: -76.141 Base-Backbone interact. energy: 0.665 local terms energy: -87.086071 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -24.040 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: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -275.371063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.371063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.455048 (E_RNA) where: Base-Base interactions energy: -195.417 where: short stacking energy: -78.227 Base-Backbone interact. energy: -0.173 local terms energy: -79.864990 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -280.361425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.361425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.539805 (E_RNA) where: Base-Base interactions energy: -192.720 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.665 local terms energy: -87.155552 where: bonds (distance) C4'-P energy: -15.012 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -257.761269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.761269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.041877 (E_RNA) where: Base-Base interactions energy: -192.182 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.070 local terms energy: -65.789838 where: bonds (distance) C4'-P energy: -7.188 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -273.632003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.632003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.679496 (E_RNA) where: Base-Base interactions energy: -192.113 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.061 local terms energy: -81.505954 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -24.763 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: 149 Temperature: 0.900000 Total energy: -301.459061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.459061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.598195 (E_RNA) where: Base-Base interactions energy: -203.132 where: short stacking energy: -90.966 Base-Backbone interact. energy: 1.087 local terms energy: -99.552545 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -300.522212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.522212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.579830 (E_RNA) where: Base-Base interactions energy: -203.004 where: short stacking energy: -90.149 Base-Backbone interact. energy: -0.510 local terms energy: -97.065616 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -27.591 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: 3 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -297.040421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.040421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.195876 (E_RNA) where: Base-Base interactions energy: -205.325 where: short stacking energy: -87.732 Base-Backbone interact. energy: -0.002 local terms energy: -91.868540 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -27.564 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: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -301.402751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.402751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.553006 (E_RNA) where: Base-Base interactions energy: -205.507 where: short stacking energy: -89.757 Base-Backbone interact. energy: -0.005 local terms energy: -96.040860 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -29.271 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: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -288.914528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.914528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.020590 (E_RNA) where: Base-Base interactions energy: -193.298 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.000 local terms energy: -95.721899 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -26.290 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: 9 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -285.399686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.399686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.499444 (E_RNA) where: Base-Base interactions energy: -193.406 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.109 local terms energy: -91.984679 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -279.501482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.501482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.670401 (E_RNA) where: Base-Base interactions energy: -196.998 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.043 local terms energy: -82.629076 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -27.290 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -277.151501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.151501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.294597 (E_RNA) where: Base-Base interactions energy: -189.897 where: short stacking energy: -85.338 Base-Backbone interact. energy: -0.007 local terms energy: -87.390551 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -25.945 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: 1 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -264.897542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.137921 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -77.296 Base-Backbone interact. energy: -0.328 local terms energy: -74.591277 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -263.060526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.060526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.430874 (E_RNA) where: Base-Base interactions energy: -179.274 where: short stacking energy: -78.623 Base-Backbone interact. energy: -0.003 local terms energy: -84.154393 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -5.020 tors. eta vs tors. theta energy: -25.241 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -305.338600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.338600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.612485 (E_RNA) where: Base-Base interactions energy: -209.445 where: short stacking energy: -91.190 Base-Backbone interact. energy: -0.239 local terms energy: -95.928672 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -300.016876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.016876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.121750 (E_RNA) where: Base-Base interactions energy: -202.696 where: short stacking energy: -91.168 Base-Backbone interact. energy: -0.095 local terms energy: -97.330217 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -28.796 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: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -298.518406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.518406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.531889 (E_RNA) where: Base-Base interactions energy: -208.851 where: short stacking energy: -88.473 Base-Backbone interact. energy: -0.091 local terms energy: -89.589908 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -24.653 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -293.066420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.066420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.150527 (E_RNA) where: Base-Base interactions energy: -204.492 where: short stacking energy: -82.828 Base-Backbone interact. energy: -0.377 local terms energy: -88.281898 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -286.325696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.325696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.426940 (E_RNA) where: Base-Base interactions energy: -197.812 where: short stacking energy: -81.795 Base-Backbone interact. energy: -0.216 local terms energy: -88.399411 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -26.369 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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -281.093312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.093312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.435421 (E_RNA) where: Base-Base interactions energy: -198.921 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.187 local terms energy: -82.327182 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -23.994 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: 6 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -274.637169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.637169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.669101 (E_RNA) where: Base-Base interactions energy: -184.245 where: short stacking energy: -78.522 Base-Backbone interact. energy: -1.124 local terms energy: -89.300378 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -28.223 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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -280.114460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.114460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.254122 (E_RNA) where: Base-Base interactions energy: -198.903 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.409 local terms energy: -80.941687 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -21.471 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: 150 Temperature: 1.300000 Total energy: -267.332761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.332761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.544930 (E_RNA) where: Base-Base interactions energy: -183.599 where: short stacking energy: -79.153 Base-Backbone interact. energy: -0.008 local terms energy: -83.938618 where: bonds (distance) C4'-P energy: -11.825 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -270.725464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.725464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.011454 (E_RNA) where: Base-Base interactions energy: -185.711 where: short stacking energy: -80.799 Base-Backbone interact. energy: -0.060 local terms energy: -85.240284 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -307.282574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.282574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.330400 (E_RNA) where: Base-Base interactions energy: -207.843 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.490 local terms energy: -98.997325 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -28.113 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: 3 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -295.954235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.954235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.218019 (E_RNA) where: Base-Base interactions energy: -202.313 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.100 local terms energy: -93.805333 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -26.400 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -294.895461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.895461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.906018 (E_RNA) where: Base-Base interactions energy: -204.245 where: short stacking energy: -85.018 Base-Backbone interact. energy: -0.030 local terms energy: -90.630771 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -22.194 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -292.183274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.183274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.338526 (E_RNA) where: Base-Base interactions energy: -199.335 where: short stacking energy: -90.371 Base-Backbone interact. energy: -0.148 local terms energy: -92.855170 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -293.815542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.815542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.042574 (E_RNA) where: Base-Base interactions energy: -200.659 where: short stacking energy: -86.887 Base-Backbone interact. energy: -0.082 local terms energy: -93.302368 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -26.760 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -287.530856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.530856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.632680 (E_RNA) where: Base-Base interactions energy: -200.058 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.668 local terms energy: -86.907015 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -270.741129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.741129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.821964 (E_RNA) where: Base-Base interactions energy: -193.164 where: short stacking energy: -76.874 Base-Backbone interact. energy: -0.680 local terms energy: -76.978632 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -25.344 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: 8, replica: 1 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -272.749483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.749483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.976086 (E_RNA) where: Base-Base interactions energy: -183.826 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.042 local terms energy: -89.108470 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -267.583665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.583665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.734037 (E_RNA) where: Base-Base interactions energy: -185.642 where: short stacking energy: -79.043 Base-Backbone interact. energy: -0.276 local terms energy: -81.816423 where: bonds (distance) C4'-P energy: -14.278 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -25.341 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: 10, replica: 4 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -262.051725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.051725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.597073 (E_RNA) where: Base-Base interactions energy: -182.336 where: short stacking energy: -82.891 Base-Backbone interact. energy: -0.133 local terms energy: -80.127945 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -7.225 tors. eta vs tors. theta energy: -26.901 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: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -301.421173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.421173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.505715 (E_RNA) where: Base-Base interactions energy: -200.752 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.190 local terms energy: -100.563817 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -27.328 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -295.025235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.025235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.262361 (E_RNA) where: Base-Base interactions energy: -200.548 where: short stacking energy: -90.369 Base-Backbone interact. energy: -0.025 local terms energy: -94.689280 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -25.145 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: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -300.163647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.163647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.321294 (E_RNA) where: Base-Base interactions energy: -207.072 where: short stacking energy: -92.341 Base-Backbone interact. energy: -0.004 local terms energy: -93.245634 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -290.511337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.511337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.661187 (E_RNA) where: Base-Base interactions energy: -205.822 where: short stacking energy: -89.107 Base-Backbone interact. energy: -0.001 local terms energy: -84.838111 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -24.313 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -280.742511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.742511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.166849 (E_RNA) where: Base-Base interactions energy: -194.622 where: short stacking energy: -83.555 Base-Backbone interact. energy: 0.428 local terms energy: -86.971901 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -8.599 tors. eta vs tors. theta energy: -23.539 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: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -282.246366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.246366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.338119 (E_RNA) where: Base-Base interactions energy: -198.662 where: short stacking energy: -87.783 Base-Backbone interact. energy: -0.100 local terms energy: -83.575780 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -22.971 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: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -269.151426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.151426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.360132 (E_RNA) where: Base-Base interactions energy: -185.632 where: short stacking energy: -80.732 Base-Backbone interact. energy: -0.012 local terms energy: -83.716653 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -19.913 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -275.682393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.682393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.839262 (E_RNA) where: Base-Base interactions energy: -187.901 where: short stacking energy: -68.941 Base-Backbone interact. energy: -0.062 local terms energy: -87.877113 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -27.005 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: 4 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -273.712044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.712044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.194706 (E_RNA) where: Base-Base interactions energy: -196.691 where: short stacking energy: -81.750 Base-Backbone interact. energy: -0.007 local terms energy: -77.496784 where: bonds (distance) C4'-P energy: -12.205 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -23.154 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -265.522854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.522854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.622635 (E_RNA) where: Base-Base interactions energy: -185.410 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.068 local terms energy: -80.144460 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -15.395 tors. eta vs tors. theta energy: -19.018 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: 5 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -298.986212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.986212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.019339 (E_RNA) where: Base-Base interactions energy: -206.128 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.002 local terms energy: -92.888917 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -299.579441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.579441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.713908 (E_RNA) where: Base-Base interactions energy: -205.063 where: short stacking energy: -91.890 Base-Backbone interact. energy: -0.000 local terms energy: -94.650364 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -25.810 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: 153 Temperature: 1.000000 Total energy: -295.855268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.855268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.904905 (E_RNA) where: Base-Base interactions energy: -201.437 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.044 local terms energy: -94.424570 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -286.912081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.912081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.946337 (E_RNA) where: Base-Base interactions energy: -200.016 where: short stacking energy: -83.072 Base-Backbone interact. energy: -0.063 local terms energy: -86.867634 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -26.761 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: 153 Temperature: 1.100000 Total energy: -289.991092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.991092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.003451 (E_RNA) where: Base-Base interactions energy: -201.320 where: short stacking energy: -84.771 Base-Backbone interact. energy: -0.684 local terms energy: -87.998959 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -26.755 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: 153 Temperature: 1.150000 Total energy: -281.572353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.572353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.814879 (E_RNA) where: Base-Base interactions energy: -197.185 where: short stacking energy: -89.111 Base-Backbone interact. energy: -0.247 local terms energy: -84.383294 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -27.678 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: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -276.444072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.444072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.790928 (E_RNA) where: Base-Base interactions energy: -190.845 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.004 local terms energy: -85.941836 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -277.244354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.244354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.532875 (E_RNA) where: Base-Base interactions energy: -193.986 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.044 local terms energy: -83.502646 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -268.477341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.477341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.589332 (E_RNA) where: Base-Base interactions energy: -183.327 where: short stacking energy: -76.652 Base-Backbone interact. energy: -0.260 local terms energy: -85.002165 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -260.646622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.646622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.929641 (E_RNA) where: Base-Base interactions energy: -180.378 where: short stacking energy: -77.408 Base-Backbone interact. energy: -0.337 local terms energy: -80.214314 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -305.858846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.858846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.131038 (E_RNA) where: Base-Base interactions energy: -208.784 where: short stacking energy: -93.912 Base-Backbone interact. energy: -0.002 local terms energy: -97.345384 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -293.550016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.550016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.713987 (E_RNA) where: Base-Base interactions energy: -205.149 where: short stacking energy: -86.941 Base-Backbone interact. energy: -0.003 local terms energy: -88.561199 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -26.868 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -294.895905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.895905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.932737 (E_RNA) where: Base-Base interactions energy: -204.753 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.008 local terms energy: -90.171798 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -26.837 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: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -288.888320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.888320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.922308 (E_RNA) where: Base-Base interactions energy: -204.914 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.008 local terms energy: -84.000032 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -26.841 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: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -282.701918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.701918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.794848 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -88.677 Base-Backbone interact. energy: -0.001 local terms energy: -87.570371 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -282.663626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.663626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.727368 (E_RNA) where: Base-Base interactions energy: -195.692 where: short stacking energy: -81.423 Base-Backbone interact. energy: 2.576 local terms energy: -89.610610 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -23.454 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -279.125210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.125210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.513796 (E_RNA) where: Base-Base interactions energy: -193.623 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.246 local terms energy: -85.645431 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -269.562883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.562883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.007463 (E_RNA) where: Base-Base interactions energy: -184.601 where: short stacking energy: -76.852 Base-Backbone interact. energy: -0.045 local terms energy: -85.361323 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -278.711578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.711578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.812077 (E_RNA) where: Base-Base interactions energy: -187.945 where: short stacking energy: -79.455 Base-Backbone interact. energy: -0.003 local terms energy: -90.863795 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -27.243 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: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -258.101752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.101752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.320324 (E_RNA) where: Base-Base interactions energy: -170.327 where: short stacking energy: -71.836 Base-Backbone interact. energy: -0.006 local terms energy: -87.987212 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -304.322369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.322369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.547352 (E_RNA) where: Base-Base interactions energy: -206.761 where: short stacking energy: -84.341 Base-Backbone interact. energy: -0.401 local terms energy: -97.385117 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -27.975 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -297.908706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.908706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.937527 (E_RNA) where: Base-Base interactions energy: -207.011 where: short stacking energy: -90.122 Base-Backbone interact. energy: -0.001 local terms energy: -90.925316 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -301.527184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.527184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.680232 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -89.011 Base-Backbone interact. energy: -0.211 local terms energy: -96.908609 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -19.396 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -26.901 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -295.152650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.152650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.194282 (E_RNA) where: Base-Base interactions energy: -204.963 where: short stacking energy: -91.241 Base-Backbone interact. energy: -0.084 local terms energy: -90.147561 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -283.299303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.299303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.526110 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -78.521 Base-Backbone interact. energy: -0.005 local terms energy: -91.598118 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -25.500 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: 8 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -280.908275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.908275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.973358 (E_RNA) where: Base-Base interactions energy: -191.378 where: short stacking energy: -79.532 Base-Backbone interact. energy: -0.008 local terms energy: -89.587765 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -23.887 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -283.919517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.919517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.131669 (E_RNA) where: Base-Base interactions energy: -205.112 where: short stacking energy: -85.144 Base-Backbone interact. energy: -0.015 local terms energy: -79.004828 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -10.821 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -263.065793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.065793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.127152 (E_RNA) where: Base-Base interactions energy: -188.649 where: short stacking energy: -78.128 Base-Backbone interact. energy: -0.008 local terms energy: -74.470914 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -24.629 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: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -262.570959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.570959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.384844 (E_RNA) where: Base-Base interactions energy: -179.517 where: short stacking energy: -81.371 Base-Backbone interact. energy: -0.056 local terms energy: -83.811938 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -11.924 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -257.711383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.711383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.768181 (E_RNA) where: Base-Base interactions energy: -177.151 where: short stacking energy: -69.991 Base-Backbone interact. energy: -0.035 local terms energy: -80.582846 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -23.682 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: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -301.289483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.289483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.426962 (E_RNA) where: Base-Base interactions energy: -210.608 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.631 local terms energy: -90.187432 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -25.936 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -294.829841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.829841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.927681 (E_RNA) where: Base-Base interactions energy: -202.872 where: short stacking energy: -87.703 Base-Backbone interact. energy: -0.000 local terms energy: -92.055312 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -292.533832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.533832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.754278 (E_RNA) where: Base-Base interactions energy: -197.856 where: short stacking energy: -82.967 Base-Backbone interact. energy: -0.001 local terms energy: -94.897965 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.818 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -295.899219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.899219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.936557 (E_RNA) where: Base-Base interactions energy: -199.763 where: short stacking energy: -85.865 Base-Backbone interact. energy: -0.023 local terms energy: -96.150702 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -24.190 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: 156 Temperature: 1.100000 Total energy: -289.535329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.535329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.787765 (E_RNA) where: Base-Base interactions energy: -195.128 where: short stacking energy: -84.909 Base-Backbone interact. energy: -0.096 local terms energy: -94.563934 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -26.959 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: 156 Temperature: 1.150000 Total energy: -286.365838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.365838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.414350 (E_RNA) where: Base-Base interactions energy: -197.789 where: short stacking energy: -85.646 Base-Backbone interact. energy: -0.022 local terms energy: -88.603399 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -19.769 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: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -283.038534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.038534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.080332 (E_RNA) where: Base-Base interactions energy: -193.424 where: short stacking energy: -81.154 Base-Backbone interact. energy: -0.045 local terms energy: -89.611051 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -26.347 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -277.031474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.031474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.038980 (E_RNA) where: Base-Base interactions energy: -200.030 where: short stacking energy: -87.106 Base-Backbone interact. energy: -0.101 local terms energy: -76.908774 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -25.014 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: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -272.016356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.016356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.618688 (E_RNA) where: Base-Base interactions energy: -190.636 where: short stacking energy: -83.594 Base-Backbone interact. energy: -0.027 local terms energy: -81.955859 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -23.812 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -265.825009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.825009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.148404 (E_RNA) where: Base-Base interactions energy: -181.905 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.017 local terms energy: -84.226372 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -303.685240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.685240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.842641 (E_RNA) where: Base-Base interactions energy: -212.338 where: short stacking energy: -93.719 Base-Backbone interact. energy: -0.001 local terms energy: -91.504337 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -296.939525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.939525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.019568 (E_RNA) where: Base-Base interactions energy: -204.276 where: short stacking energy: -87.460 Base-Backbone interact. energy: -0.003 local terms energy: -92.740393 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -26.935 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: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -290.746575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.746575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.831504 (E_RNA) where: Base-Base interactions energy: -199.386 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.146 local terms energy: -91.299289 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -293.217978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.217978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.458796 (E_RNA) where: Base-Base interactions energy: -198.159 where: short stacking energy: -86.554 Base-Backbone interact. energy: -0.174 local terms energy: -95.124949 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -289.403546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.403546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.502390 (E_RNA) where: Base-Base interactions energy: -202.698 where: short stacking energy: -87.764 Base-Backbone interact. energy: -0.001 local terms energy: -86.803112 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -29.689 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: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -281.818788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.818788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.256973 (E_RNA) where: Base-Base interactions energy: -194.031 where: short stacking energy: -87.185 Base-Backbone interact. energy: -0.017 local terms energy: -88.208253 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -25.274 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -275.066409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.066409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.455624 (E_RNA) where: Base-Base interactions energy: -190.422 where: short stacking energy: -74.010 Base-Backbone interact. energy: -0.050 local terms energy: -84.983464 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -281.119356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.119356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.220979 (E_RNA) where: Base-Base interactions energy: -194.416 where: short stacking energy: -90.387 Base-Backbone interact. energy: -0.003 local terms energy: -86.802839 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -6.641 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -266.429462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.429462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.611143 (E_RNA) where: Base-Base interactions energy: -185.460 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.104 local terms energy: -81.047118 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -14.665 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -23.579 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -256.832092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.832092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.224362 (E_RNA) where: Base-Base interactions energy: -176.726 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.062 local terms energy: -80.436381 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -5.728 tors. eta vs tors. theta energy: -24.302 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -301.406651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.406651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.474144 (E_RNA) where: Base-Base interactions energy: -209.283 where: short stacking energy: -89.604 Base-Backbone interact. energy: -0.002 local terms energy: -92.188608 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -26.191 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: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -298.466880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.466880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.546511 (E_RNA) where: Base-Base interactions energy: -200.650 where: short stacking energy: -85.481 Base-Backbone interact. energy: 0.325 local terms energy: -98.221140 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -26.949 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -293.121987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.121987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.149654 (E_RNA) where: Base-Base interactions energy: -202.492 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.091 local terms energy: -90.566872 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -288.171880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.171880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.197418 (E_RNA) where: Base-Base interactions energy: -202.436 where: short stacking energy: -87.669 Base-Backbone interact. energy: -0.004 local terms energy: -85.757489 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -28.228 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: 158 Temperature: 1.100000 Total energy: -288.202169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.202169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.442407 (E_RNA) where: Base-Base interactions energy: -196.577 where: short stacking energy: -85.090 Base-Backbone interact. energy: -0.207 local terms energy: -91.658656 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -285.963421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.963421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.177761 (E_RNA) where: Base-Base interactions energy: -201.245 where: short stacking energy: -88.687 Base-Backbone interact. energy: -0.003 local terms energy: -84.929650 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -15.114 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -27.087 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -279.202472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.202472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.362254 (E_RNA) where: Base-Base interactions energy: -198.744 where: short stacking energy: -87.710 Base-Backbone interact. energy: -0.304 local terms energy: -80.314304 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -7.288 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -27.796 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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -267.748345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.748345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.200102 (E_RNA) where: Base-Base interactions energy: -189.161 where: short stacking energy: -77.703 Base-Backbone interact. energy: -0.172 local terms energy: -78.867365 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -20.902 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -235.704800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.704800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.543929 (E_RNA) where: Base-Base interactions energy: -160.941 where: short stacking energy: -63.975 Base-Backbone interact. energy: -0.096 local terms energy: -75.507704 where: bonds (distance) C4'-P energy: -11.380 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -262.719219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.358596 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -81.420 Base-Backbone interact. energy: -0.019 local terms energy: -81.411868 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -298.005836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.005836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.171153 (E_RNA) where: Base-Base interactions energy: -206.020 where: short stacking energy: -87.790 Base-Backbone interact. energy: -0.098 local terms energy: -92.052604 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -297.836860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.836860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.836860 (E_RNA) where: Base-Base interactions energy: -202.988 where: short stacking energy: -91.020 Base-Backbone interact. energy: -0.002 local terms energy: -94.846922 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -28.800 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: 159 Temperature: 1.000000 Total energy: -294.431550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.431550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.581482 (E_RNA) where: Base-Base interactions energy: -204.906 where: short stacking energy: -85.749 Base-Backbone interact. energy: -0.100 local terms energy: -89.575921 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -26.278 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: 5 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -285.647499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.647499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.820630 (E_RNA) where: Base-Base interactions energy: -200.508 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.775 local terms energy: -84.538107 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -26.043 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: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -286.255532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.255532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.283306 (E_RNA) where: Base-Base interactions energy: -201.266 where: short stacking energy: -88.780 Base-Backbone interact. energy: -0.575 local terms energy: -84.442764 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -282.812968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.812968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.199527 (E_RNA) where: Base-Base interactions energy: -197.990 where: short stacking energy: -85.857 Base-Backbone interact. energy: -0.004 local terms energy: -85.205664 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -25.637 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -278.879162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.879162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.197632 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.215 local terms energy: -87.878836 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -279.270731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.270731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.345562 (E_RNA) where: Base-Base interactions energy: -198.318 where: short stacking energy: -83.926 Base-Backbone interact. energy: -0.265 local terms energy: -80.762643 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -25.054 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: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -267.838920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.838920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.048785 (E_RNA) where: Base-Base interactions energy: -187.533 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.128 local terms energy: -80.387841 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -261.324239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.324239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.411317 (E_RNA) where: Base-Base interactions energy: -175.837 where: short stacking energy: -71.797 Base-Backbone interact. energy: -0.487 local terms energy: -85.086936 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -7.309 tors. eta vs tors. theta energy: -23.976 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: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -302.493819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.493819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.511854 (E_RNA) where: Base-Base interactions energy: -206.251 where: short stacking energy: -90.084 Base-Backbone interact. energy: -0.096 local terms energy: -96.164579 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -29.101 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: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -302.845114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.845114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.889878 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -93.228 Base-Backbone interact. energy: -0.081 local terms energy: -93.197813 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -294.286351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.286351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.318538 (E_RNA) where: Base-Base interactions energy: -200.284 where: short stacking energy: -87.142 Base-Backbone interact. energy: -0.008 local terms energy: -94.026999 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -23.763 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -299.654424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.654424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.703453 (E_RNA) where: Base-Base interactions energy: -202.231 where: short stacking energy: -84.507 Base-Backbone interact. energy: -0.061 local terms energy: -97.410940 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -27.536 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: 6 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -280.026848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.026848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.228326 (E_RNA) where: Base-Base interactions energy: -192.975 where: short stacking energy: -80.175 Base-Backbone interact. energy: -0.001 local terms energy: -87.252799 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -23.791 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: 9 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -285.327678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.327678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.327678 (E_RNA) where: Base-Base interactions energy: -199.562 where: short stacking energy: -86.372 Base-Backbone interact. energy: -0.072 local terms energy: -85.693429 where: bonds (distance) C4'-P energy: -12.901 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -24.134 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: 160 Temperature: 1.200000 Total energy: -276.372018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.372018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.482321 (E_RNA) where: Base-Base interactions energy: -193.227 where: short stacking energy: -86.123 Base-Backbone interact. energy: -0.050 local terms energy: -83.205594 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -11.387 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -23.733 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: 160 Temperature: 1.250000 Total energy: -279.543039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.543039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.679198 (E_RNA) where: Base-Base interactions energy: -199.767 where: short stacking energy: -84.806 Base-Backbone interact. energy: -0.008 local terms energy: -79.904038 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -5.253 tors. eta vs tors. theta energy: -26.742 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: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -263.729393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.729393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.026902 (E_RNA) where: Base-Base interactions energy: -181.249 where: short stacking energy: -70.778 Base-Backbone interact. energy: -0.753 local terms energy: -82.024542 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -258.109652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.109652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149925 (E_RNA) where: Base-Base interactions energy: -180.445 where: short stacking energy: -78.856 Base-Backbone interact. energy: -0.025 local terms energy: -77.680086 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -21.044 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: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -300.204936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.204936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.317937 (E_RNA) where: Base-Base interactions energy: -208.011 where: short stacking energy: -90.869 Base-Backbone interact. energy: -0.037 local terms energy: -92.269370 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -26.425 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -297.984510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.984510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.091785 (E_RNA) where: Base-Base interactions energy: -209.038 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.007 local terms energy: -89.046475 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -28.029 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: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -292.786135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.786135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.054731 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -84.413 Base-Backbone interact. energy: -0.431 local terms energy: -90.102276 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -297.121041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.121041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.455717 (E_RNA) where: Base-Base interactions energy: -203.390 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.003 local terms energy: -94.062267 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -17.754 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -26.919 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -291.346589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.346589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.932193 (E_RNA) where: Base-Base interactions energy: -198.272 where: short stacking energy: -92.100 Base-Backbone interact. energy: -1.077 local terms energy: -92.583395 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -278.882668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.882668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.060971 (E_RNA) where: Base-Base interactions energy: -198.323 where: short stacking energy: -82.817 Base-Backbone interact. energy: -0.018 local terms energy: -80.720004 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -8.713 tors. eta vs tors. theta energy: -21.889 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: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -281.027336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.027336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.251198 (E_RNA) where: Base-Base interactions energy: -183.927 where: short stacking energy: -78.547 Base-Backbone interact. energy: -0.931 local terms energy: -96.393828 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -267.646930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.646930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.870339 (E_RNA) where: Base-Base interactions energy: -193.263 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.071 local terms energy: -74.536828 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -26.354 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: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -271.553949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.553949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.812576 (E_RNA) where: Base-Base interactions energy: -191.060 where: short stacking energy: -87.128 Base-Backbone interact. energy: -0.193 local terms energy: -80.559692 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -27.504 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -262.196670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.196670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.276321 (E_RNA) where: Base-Base interactions energy: -177.438 where: short stacking energy: -78.697 Base-Backbone interact. energy: -0.213 local terms energy: -84.624817 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -26.039 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: 3 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -299.249319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.249319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.308251 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -90.880 Base-Backbone interact. energy: -0.074 local terms energy: -91.363752 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -20.923 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: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -298.971575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.971575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.016654 (E_RNA) where: Base-Base interactions energy: -207.004 where: short stacking energy: -90.166 Base-Backbone interact. energy: -0.013 local terms energy: -91.999456 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -294.680658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.905407 (E_RNA) where: Base-Base interactions energy: -209.183 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.009 local terms energy: -85.712703 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -25.269 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: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -287.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.740036 (E_RNA) where: Base-Base interactions energy: -199.710 where: short stacking energy: -83.265 Base-Backbone interact. energy: -0.000 local terms energy: -88.029179 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -12.030 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -28.280 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: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -280.162195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.162195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.282547 (E_RNA) where: Base-Base interactions energy: -196.053 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.082 local terms energy: -84.147083 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -27.691 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: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -280.798920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.798920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.951228 (E_RNA) where: Base-Base interactions energy: -198.775 where: short stacking energy: -86.521 Base-Backbone interact. energy: -0.070 local terms energy: -82.105901 where: bonds (distance) C4'-P energy: -11.563 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -29.055 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: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -280.000524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.000524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.152350 (E_RNA) where: Base-Base interactions energy: -191.518 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.087 local terms energy: -88.547906 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -22.533 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -264.826175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.826175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.006589 (E_RNA) where: Base-Base interactions energy: -181.093 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.562 local terms energy: -83.351840 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -24.467 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -267.392934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.392934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.567846 (E_RNA) where: Base-Base interactions energy: -179.708 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.316 local terms energy: -87.544398 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -24.228 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: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -260.448993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.448993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.527349 (E_RNA) where: Base-Base interactions energy: -181.440 where: short stacking energy: -74.865 Base-Backbone interact. energy: -0.098 local terms energy: -78.990149 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -20.653 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: 1, replica: 3 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -305.009403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.009403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.044145 (E_RNA) where: Base-Base interactions energy: -200.558 where: short stacking energy: -85.257 Base-Backbone interact. energy: -0.094 local terms energy: -104.392184 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -28.748 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: 163 Temperature: 0.950000 Total energy: -301.448787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.448787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.638779 (E_RNA) where: Base-Base interactions energy: -203.600 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.069 local terms energy: -97.969168 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -293.085664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.085664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.127513 (E_RNA) where: Base-Base interactions energy: -196.166 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.616 local terms energy: -96.344794 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -295.198882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.198882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.263834 (E_RNA) where: Base-Base interactions energy: -198.469 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.002 local terms energy: -96.793300 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -26.103 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: 7 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -283.943107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.943107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.998029 (E_RNA) where: Base-Base interactions energy: -197.297 where: short stacking energy: -82.615 Base-Backbone interact. energy: -0.002 local terms energy: -86.699695 where: bonds (distance) C4'-P energy: -11.009 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -28.375 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: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -281.181141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.181141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.273211 (E_RNA) where: Base-Base interactions energy: -199.040 where: short stacking energy: -84.627 Base-Backbone interact. energy: 0.256 local terms energy: -82.489565 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -23.761 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: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -281.122239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.122239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.633401 (E_RNA) where: Base-Base interactions energy: -190.059 where: short stacking energy: -83.627 Base-Backbone interact. energy: -0.017 local terms energy: -91.557859 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -27.291 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: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -270.589932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.589932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.634780 (E_RNA) where: Base-Base interactions energy: -183.146 where: short stacking energy: -78.061 Base-Backbone interact. energy: 1.638 local terms energy: -89.126820 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -26.559 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: 163 Temperature: 1.300000 Total energy: -278.412084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.412084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.883568 (E_RNA) where: Base-Base interactions energy: -193.273 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.007 local terms energy: -85.603283 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -25.104 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -244.551559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.551559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.152713 (E_RNA) where: Base-Base interactions energy: -167.930 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.481 local terms energy: -76.741729 where: bonds (distance) C4'-P energy: -10.607 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -14.887 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -306.153963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.153963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.278270 (E_RNA) where: Base-Base interactions energy: -203.774 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.041 local terms energy: -102.462960 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -295.206539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.206539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.425832 (E_RNA) where: Base-Base interactions energy: -201.003 where: short stacking energy: -87.127 Base-Backbone interact. energy: -0.578 local terms energy: -93.844608 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -293.505314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.505314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.878457 (E_RNA) where: Base-Base interactions energy: -199.833 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.001 local terms energy: -94.045320 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -291.795191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.795191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.978442 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -79.569 Base-Backbone interact. energy: -0.008 local terms energy: -94.612165 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -19.089 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.919 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: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -283.834841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.834841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.041597 (E_RNA) where: Base-Base interactions energy: -192.389 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.439 local terms energy: -91.213255 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -26.128 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -284.580793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.580793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.955243 (E_RNA) where: Base-Base interactions energy: -192.094 where: short stacking energy: -86.875 Base-Backbone interact. energy: -0.104 local terms energy: -92.757315 where: bonds (distance) C4'-P energy: -13.435 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -28.833 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: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -280.795114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.795114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.971284 (E_RNA) where: Base-Base interactions energy: -198.589 where: short stacking energy: -78.996 Base-Backbone interact. energy: -0.045 local terms energy: -82.337506 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -271.208139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.208139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.626177 (E_RNA) where: Base-Base interactions energy: -192.976 where: short stacking energy: -79.288 Base-Backbone interact. energy: -0.062 local terms energy: -78.588367 where: bonds (distance) C4'-P energy: -9.066 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -267.833717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.833717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.504231 (E_RNA) where: Base-Base interactions energy: -180.720 where: short stacking energy: -80.740 Base-Backbone interact. energy: -0.378 local terms energy: -87.406246 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -14.372 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -26.388 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -265.614867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.614867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.639728 (E_RNA) where: Base-Base interactions energy: -185.682 where: short stacking energy: -74.208 Base-Backbone interact. energy: -0.062 local terms energy: -79.895699 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -22.402 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -300.369838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.369838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.627255 (E_RNA) where: Base-Base interactions energy: -202.892 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.003 local terms energy: -97.732392 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -29.534 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: 2, replica: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -298.057361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.057361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.337489 (E_RNA) where: Base-Base interactions energy: -199.828 where: short stacking energy: -88.877 Base-Backbone interact. energy: -0.093 local terms energy: -98.416296 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -289.580716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.580716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.766493 (E_RNA) where: Base-Base interactions energy: -201.217 where: short stacking energy: -90.767 Base-Backbone interact. energy: -0.058 local terms energy: -88.491996 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -24.784 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: 165 Temperature: 1.050000 Total energy: -290.802300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.802300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.984767 (E_RNA) where: Base-Base interactions energy: -198.841 where: short stacking energy: -85.022 Base-Backbone interact. energy: -0.010 local terms energy: -92.133629 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -22.509 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -285.927326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.927326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.955245 (E_RNA) where: Base-Base interactions energy: -206.459 where: short stacking energy: -89.549 Base-Backbone interact. energy: -0.073 local terms energy: -79.422751 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -282.253798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.253798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.686281 (E_RNA) where: Base-Base interactions energy: -193.655 where: short stacking energy: -79.519 Base-Backbone interact. energy: -0.006 local terms energy: -89.025373 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -28.005 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: 7, replica: 7 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -281.484196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.484196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.190398 (E_RNA) where: Base-Base interactions energy: -186.818 where: short stacking energy: -78.147 Base-Backbone interact. energy: -0.071 local terms energy: -95.301678 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -270.018290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.018290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.247317 (E_RNA) where: Base-Base interactions energy: -184.785 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.002 local terms energy: -85.460653 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -23.304 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: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -224.431052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.431052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.794389 (E_RNA) where: Base-Base interactions energy: -147.851 where: short stacking energy: -55.607 Base-Backbone interact. energy: -0.166 local terms energy: -76.777135 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -14.269 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -262.396402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.396402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.834216 (E_RNA) where: Base-Base interactions energy: -182.745 where: short stacking energy: -78.140 Base-Backbone interact. energy: -0.042 local terms energy: -80.046599 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -8.541 tors. eta vs tors. theta energy: -24.189 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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -307.565068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.565068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.576754 (E_RNA) where: Base-Base interactions energy: -210.398 where: short stacking energy: -90.964 Base-Backbone interact. energy: -0.603 local terms energy: -96.576396 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -28.623 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -306.247202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.247202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.354300 (E_RNA) where: Base-Base interactions energy: -215.283 where: short stacking energy: -92.080 Base-Backbone interact. energy: -0.001 local terms energy: -91.070443 where: bonds (distance) C4'-P energy: -11.002 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -290.910981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.910981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.094167 (E_RNA) where: Base-Base interactions energy: -194.394 where: short stacking energy: -88.510 Base-Backbone interact. energy: 0.109 local terms energy: -96.809124 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -293.102124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.102124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.278372 (E_RNA) where: Base-Base interactions energy: -201.181 where: short stacking energy: -86.413 Base-Backbone interact. energy: -0.165 local terms energy: -91.932249 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -286.808743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.808743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.822735 (E_RNA) where: Base-Base interactions energy: -199.537 where: short stacking energy: -82.695 Base-Backbone interact. energy: -0.575 local terms energy: -86.710651 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -26.633 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -279.805739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.805739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.892058 (E_RNA) where: Base-Base interactions energy: -196.103 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.280 local terms energy: -83.509455 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -27.505 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: 7 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -273.868856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.868856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.946023 (E_RNA) where: Base-Base interactions energy: -194.401 where: short stacking energy: -81.994 Base-Backbone interact. energy: 0.860 local terms energy: -80.405143 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -22.842 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: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -276.020061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.020061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.063272 (E_RNA) where: Base-Base interactions energy: -190.181 where: short stacking energy: -77.645 Base-Backbone interact. energy: -0.002 local terms energy: -85.879423 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: -23.314 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: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -268.669240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.669240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.020439 (E_RNA) where: Base-Base interactions energy: -185.460 where: short stacking energy: -77.696 Base-Backbone interact. energy: -0.912 local terms energy: -82.648660 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -23.535 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -216.050607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.050607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.473201 (E_RNA) where: Base-Base interactions energy: -147.954 where: short stacking energy: -57.992 Base-Backbone interact. energy: -0.074 local terms energy: -74.445532 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -20.365 Dist. restrs. and SS energy: 6.423 (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: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -303.210630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.210630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.242393 (E_RNA) where: Base-Base interactions energy: -207.939 where: short stacking energy: -88.891 Base-Backbone interact. energy: -0.002 local terms energy: -95.301638 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -28.796 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -296.331178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.331178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.602691 (E_RNA) where: Base-Base interactions energy: -202.723 where: short stacking energy: -85.632 Base-Backbone interact. energy: -0.668 local terms energy: -93.211660 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -13.291 tors. eta vs tors. theta energy: -27.129 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: 167 Temperature: 1.000000 Total energy: -295.382935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.382935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.781834 (E_RNA) where: Base-Base interactions energy: -205.072 where: short stacking energy: -88.603 Base-Backbone interact. energy: -0.062 local terms energy: -90.647312 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -25.978 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: 167 Temperature: 1.050000 Total energy: -291.980886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.980886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.048133 (E_RNA) where: Base-Base interactions energy: -202.777 where: short stacking energy: -89.028 Base-Backbone interact. energy: -0.113 local terms energy: -89.157871 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -27.946 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: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -283.745047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.745047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.122904 (E_RNA) where: Base-Base interactions energy: -200.242 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.023 local terms energy: -83.858263 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -24.160 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: 7 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -292.054311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.054311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.114058 (E_RNA) where: Base-Base interactions energy: -194.318 where: short stacking energy: -88.836 Base-Backbone interact. energy: -0.003 local terms energy: -97.792807 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -26.798 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: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -274.361336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.361336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.637548 (E_RNA) where: Base-Base interactions energy: -196.489 where: short stacking energy: -76.408 Base-Backbone interact. energy: -0.741 local terms energy: -77.407939 where: bonds (distance) C4'-P energy: -11.883 bonds (distance) P-C4' energy: -10.051 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -24.218 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -281.961578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.961578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.259580 (E_RNA) where: Base-Base interactions energy: -187.146 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.702 local terms energy: -94.411409 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -28.627 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: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -274.280695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.280695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.611584 (E_RNA) where: Base-Base interactions energy: -187.986 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.088 local terms energy: -86.537521 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -218.319909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.319909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.713729 (E_RNA) where: Base-Base interactions energy: -155.074 where: short stacking energy: -61.937 Base-Backbone interact. energy: -0.640 local terms energy: -68.999239 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -300.047731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.047731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.198532 (E_RNA) where: Base-Base interactions energy: -204.507 where: short stacking energy: -87.517 Base-Backbone interact. energy: -0.685 local terms energy: -95.006736 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -27.107 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: 168 Temperature: 0.950000 Total energy: -300.790953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.790953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.814770 (E_RNA) where: Base-Base interactions energy: -202.852 where: short stacking energy: -87.997 Base-Backbone interact. energy: -0.249 local terms energy: -97.714283 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -12.931 tors. eta vs tors. theta energy: -27.629 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: 4 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -297.675231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.675231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.858672 (E_RNA) where: Base-Base interactions energy: -203.474 where: short stacking energy: -87.237 Base-Backbone interact. energy: -0.014 local terms energy: -94.370497 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -287.321014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.321014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.470075 (E_RNA) where: Base-Base interactions energy: -196.193 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.118 local terms energy: -91.159136 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -27.833 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: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -290.438895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.438895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.590744 (E_RNA) where: Base-Base interactions energy: -197.286 where: short stacking energy: -86.856 Base-Backbone interact. energy: -0.020 local terms energy: -93.284828 where: bonds (distance) C4'-P energy: -15.918 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -281.438639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.438639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.563381 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -85.220 Base-Backbone interact. energy: -0.651 local terms energy: -86.104746 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -27.429 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: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -276.988077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.988077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.222345 (E_RNA) where: Base-Base interactions energy: -183.565 where: short stacking energy: -82.263 Base-Backbone interact. energy: 0.104 local terms energy: -93.760388 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -26.687 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: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -270.017820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.017820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.569896 (E_RNA) where: Base-Base interactions energy: -184.355 where: short stacking energy: -76.866 Base-Backbone interact. energy: -0.064 local terms energy: -86.151317 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -262.412221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.412221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.817910 (E_RNA) where: Base-Base interactions energy: -180.786 where: short stacking energy: -73.144 Base-Backbone interact. energy: -0.244 local terms energy: -81.787427 where: bonds (distance) C4'-P energy: -10.623 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -26.849 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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -259.907627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.907627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.200834 (E_RNA) where: Base-Base interactions energy: -189.963 where: short stacking energy: -80.173 Base-Backbone interact. energy: -0.025 local terms energy: -70.212810 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -21.549 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: 169 Temperature: 0.900000 Total energy: -303.593676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.593676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.897004 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -84.342 Base-Backbone interact. energy: -0.012 local terms energy: -99.323666 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -299.998328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.998328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.077356 (E_RNA) where: Base-Base interactions energy: -205.238 where: short stacking energy: -88.742 Base-Backbone interact. energy: -0.020 local terms energy: -94.818980 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -26.742 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -294.864745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.864745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.983581 (E_RNA) where: Base-Base interactions energy: -206.832 where: short stacking energy: -85.799 Base-Backbone interact. energy: -0.003 local terms energy: -88.148795 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -15.285 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -294.447926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.447926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.635619 (E_RNA) where: Base-Base interactions energy: -201.466 where: short stacking energy: -86.890 Base-Backbone interact. energy: -0.104 local terms energy: -93.065710 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -27.503 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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -286.826330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.826330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.154218 (E_RNA) where: Base-Base interactions energy: -197.193 where: short stacking energy: -81.806 Base-Backbone interact. energy: -0.075 local terms energy: -89.886920 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -28.449 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: 1 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -281.082306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.082306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.104623 (E_RNA) where: Base-Base interactions energy: -191.692 where: short stacking energy: -82.709 Base-Backbone interact. energy: -0.000 local terms energy: -89.412503 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -6.244 tors. eta vs tors. theta energy: -27.629 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: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -278.420631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.420631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.704605 (E_RNA) where: Base-Base interactions energy: -190.294 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.120 local terms energy: -88.291031 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -27.586 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: 169 Temperature: 1.250000 Total energy: -275.792416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.792416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.851259 (E_RNA) where: Base-Base interactions energy: -192.017 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.120 local terms energy: -83.714906 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -22.462 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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -262.631236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.631236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.757638 (E_RNA) where: Base-Base interactions energy: -181.157 where: short stacking energy: -78.108 Base-Backbone interact. energy: -0.002 local terms energy: -81.598181 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -25.440 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: 169 Temperature: 1.350000 Total energy: -269.243538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.243538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.370047 (E_RNA) where: Base-Base interactions energy: -180.262 where: short stacking energy: -76.600 Base-Backbone interact. energy: -0.189 local terms energy: -88.919459 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -24.835 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: 170 Temperature: 0.900000 Total energy: -305.810868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.810868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.903981 (E_RNA) where: Base-Base interactions energy: -208.816 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.131 local terms energy: -96.957213 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -28.953 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: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -300.358276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.358276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.505221 (E_RNA) where: Base-Base interactions energy: -208.868 where: short stacking energy: -90.695 Base-Backbone interact. energy: -0.476 local terms energy: -91.160780 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -26.666 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: 8 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -301.997322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.997322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.111244 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -90.994 Base-Backbone interact. energy: -0.055 local terms energy: -100.509838 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -28.138 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -290.057782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.057782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.090402 (E_RNA) where: Base-Base interactions energy: -199.038 where: short stacking energy: -86.573 Base-Backbone interact. energy: -0.011 local terms energy: -91.041800 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -29.676 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -292.118130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.118130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.251769 (E_RNA) where: Base-Base interactions energy: -198.068 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.038 local terms energy: -94.145687 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -289.825250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.825250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.083166 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -87.514 Base-Backbone interact. energy: 0.091 local terms energy: -92.159474 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -28.328 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -275.754586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.754586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.027126 (E_RNA) where: Base-Base interactions energy: -193.674 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.248 local terms energy: -82.104788 where: bonds (distance) C4'-P energy: -8.434 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -270.666203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.666203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.088950 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -80.837 Base-Backbone interact. energy: -1.184 local terms energy: -82.039415 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -24.282 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -265.540654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.540654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.944208 (E_RNA) where: Base-Base interactions energy: -190.185 where: short stacking energy: -81.859 Base-Backbone interact. energy: -0.025 local terms energy: -75.734209 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -272.122435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.122435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.484714 (E_RNA) where: Base-Base interactions energy: -186.288 where: short stacking energy: -77.183 Base-Backbone interact. energy: -0.243 local terms energy: -85.953917 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -301.106586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.106586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.603987 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -86.145 Base-Backbone interact. energy: -0.336 local terms energy: -98.320296 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -29.303 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: 2, replica: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -292.969425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.969425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.074056 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.158 local terms energy: -93.432143 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -27.571 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: 171 Temperature: 1.000000 Total energy: -294.922852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.922852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.098761 (E_RNA) where: Base-Base interactions energy: -197.187 where: short stacking energy: -86.724 Base-Backbone interact. energy: -0.086 local terms energy: -97.825683 where: bonds (distance) C4'-P energy: -19.658 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -290.258472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.258472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.895448 (E_RNA) where: Base-Base interactions energy: -200.263 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.101 local terms energy: -90.531162 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -28.614 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: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -291.408519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.408519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.525179 (E_RNA) where: Base-Base interactions energy: -204.052 where: short stacking energy: -86.432 Base-Backbone interact. energy: -0.704 local terms energy: -86.769017 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -22.513 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: 2 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -283.416084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.416084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.789457 (E_RNA) where: Base-Base interactions energy: -193.417 where: short stacking energy: -88.211 Base-Backbone interact. energy: -0.014 local terms energy: -90.358691 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -27.344 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: 7, replica: 1 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -280.039721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.039721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.252321 (E_RNA) where: Base-Base interactions energy: -192.014 where: short stacking energy: -89.052 Base-Backbone interact. energy: -0.097 local terms energy: -88.141058 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -19.871 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -27.150 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: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -269.119954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.119954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.422121 (E_RNA) where: Base-Base interactions energy: -182.860 where: short stacking energy: -76.121 Base-Backbone interact. energy: -0.026 local terms energy: -86.536430 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -24.848 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: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -275.403264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.403264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.494681 (E_RNA) where: Base-Base interactions energy: -193.046 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.005 local terms energy: -82.444054 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -25.856 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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -257.901188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.901188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.278106 (E_RNA) where: Base-Base interactions energy: -185.853 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.006 local terms energy: -72.418626 where: bonds (distance) C4'-P energy: -11.217 bonds (distance) P-C4' energy: -7.708 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -26.631 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -301.680347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.680347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.728994 (E_RNA) where: Base-Base interactions energy: -210.301 where: short stacking energy: -91.766 Base-Backbone interact. energy: -0.002 local terms energy: -91.426170 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -27.320 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: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -297.365147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.365147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.414749 (E_RNA) where: Base-Base interactions energy: -207.288 where: short stacking energy: -86.987 Base-Backbone interact. energy: -0.082 local terms energy: -90.045004 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -289.786363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.786363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.909963 (E_RNA) where: Base-Base interactions energy: -197.334 where: short stacking energy: -84.049 Base-Backbone interact. energy: -0.155 local terms energy: -92.420697 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -27.577 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: 172 Temperature: 1.050000 Total energy: -289.292836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.292836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.343177 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.004 local terms energy: -94.024318 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -23.583 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: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -289.547341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.719814 (E_RNA) where: Base-Base interactions energy: -198.867 where: short stacking energy: -83.348 Base-Backbone interact. energy: -0.344 local terms energy: -90.509391 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -26.400 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: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -291.365690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.365690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.641330 (E_RNA) where: Base-Base interactions energy: -198.479 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.103 local terms energy: -93.059268 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -28.558 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -284.811614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.811614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.228263 (E_RNA) where: Base-Base interactions energy: -195.592 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.501 local terms energy: -89.135862 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -27.227 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: 1 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -267.019684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.019684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.412562 (E_RNA) where: Base-Base interactions energy: -181.356 where: short stacking energy: -72.472 Base-Backbone interact. energy: -0.000 local terms energy: -86.055704 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -274.386867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.386867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.404861 (E_RNA) where: Base-Base interactions energy: -193.334 where: short stacking energy: -84.341 Base-Backbone interact. energy: -0.008 local terms energy: -81.063317 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -23.458 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: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -268.409544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.409544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.831503 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.021 local terms energy: -87.060731 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -21.983 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: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -301.970250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.970250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.998626 (E_RNA) where: Base-Base interactions energy: -206.581 where: short stacking energy: -89.415 Base-Backbone interact. energy: -0.080 local terms energy: -95.337380 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -28.541 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -295.455303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.455303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.470242 (E_RNA) where: Base-Base interactions energy: -204.443 where: short stacking energy: -89.038 Base-Backbone interact. energy: -0.095 local terms energy: -90.932517 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -26.608 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: 173 Temperature: 1.000000 Total energy: -299.819280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.819280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.086518 (E_RNA) where: Base-Base interactions energy: -207.709 where: short stacking energy: -89.086 Base-Backbone interact. energy: -0.063 local terms energy: -92.315171 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -26.333 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -294.785545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.785545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.939404 (E_RNA) where: Base-Base interactions energy: -200.598 where: short stacking energy: -84.204 Base-Backbone interact. energy: -0.000 local terms energy: -94.340783 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -283.686657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.686657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.695985 (E_RNA) where: Base-Base interactions energy: -199.521 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.302 local terms energy: -83.873590 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -280.623905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.623905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.944728 (E_RNA) where: Base-Base interactions energy: -193.116 where: short stacking energy: -82.606 Base-Backbone interact. energy: -0.023 local terms energy: -87.805551 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -277.173648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.173648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.504183 (E_RNA) where: Base-Base interactions energy: -193.483 where: short stacking energy: -86.939 Base-Backbone interact. energy: 0.206 local terms energy: -84.227387 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -23.825 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: 6 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -275.387661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.387661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.474060 (E_RNA) where: Base-Base interactions energy: -184.851 where: short stacking energy: -78.610 Base-Backbone interact. energy: -0.623 local terms energy: -90.000340 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -266.842280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.842280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.693966 (E_RNA) where: Base-Base interactions energy: -185.438 where: short stacking energy: -83.553 Base-Backbone interact. energy: 0.633 local terms energy: -82.888012 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -8.009 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -259.056450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.056450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.242386 (E_RNA) where: Base-Base interactions energy: -186.281 where: short stacking energy: -77.396 Base-Backbone interact. energy: -0.300 local terms energy: -72.660988 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -8.033 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -301.785232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.785232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.945342 (E_RNA) where: Base-Base interactions energy: -202.776 where: short stacking energy: -90.449 Base-Backbone interact. energy: -0.123 local terms energy: -99.046457 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -27.270 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -298.228121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.228121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.327514 (E_RNA) where: Base-Base interactions energy: -202.313 where: short stacking energy: -92.010 Base-Backbone interact. energy: -0.000 local terms energy: -96.014018 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -27.441 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -294.347911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.347911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.364437 (E_RNA) where: Base-Base interactions energy: -202.142 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.002 local terms energy: -92.221198 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -26.189 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: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -291.674373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.674373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.674373 (E_RNA) where: Base-Base interactions energy: -203.784 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.629 local terms energy: -87.260689 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -23.965 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: 174 Temperature: 1.100000 Total energy: -296.066455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.066455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.250492 (E_RNA) where: Base-Base interactions energy: -203.794 where: short stacking energy: -90.231 Base-Backbone interact. energy: -0.134 local terms energy: -92.322444 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -27.463 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: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -282.787807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.787807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.872583 (E_RNA) where: Base-Base interactions energy: -200.618 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.002 local terms energy: -82.252447 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -277.005366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.005366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.005366 (E_RNA) where: Base-Base interactions energy: -187.354 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.014 local terms energy: -89.637718 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -26.036 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: 174 Temperature: 1.250000 Total energy: -272.847140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.847140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.092341 (E_RNA) where: Base-Base interactions energy: -187.287 where: short stacking energy: -76.952 Base-Backbone interact. energy: -0.224 local terms energy: -85.580879 where: bonds (distance) C4'-P energy: -13.357 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -18.993 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -265.166340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.166340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.398191 (E_RNA) where: Base-Base interactions energy: -188.187 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.107 local terms energy: -77.103422 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -12.668 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -265.903938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.903938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.196261 (E_RNA) where: Base-Base interactions energy: -176.505 where: short stacking energy: -74.769 Base-Backbone interact. energy: -0.051 local terms energy: -89.640201 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -22.533 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: 1, replica: 7 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -298.346576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.346576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.746921 (E_RNA) where: Base-Base interactions energy: -201.751 where: short stacking energy: -91.542 Base-Backbone interact. energy: -0.371 local terms energy: -96.625239 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -28.627 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -299.770479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.770479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.247770 (E_RNA) where: Base-Base interactions energy: -204.465 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.007 local terms energy: -95.776671 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -17.892 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -28.010 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -290.289783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.289783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.598679 (E_RNA) where: Base-Base interactions energy: -193.575 where: short stacking energy: -84.198 Base-Backbone interact. energy: -0.241 local terms energy: -96.782488 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -26.816 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -297.863186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.034654 (E_RNA) where: Base-Base interactions energy: -202.390 where: short stacking energy: -85.820 Base-Backbone interact. energy: -0.042 local terms energy: -95.602271 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -28.939 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: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -289.671021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.671021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.875936 (E_RNA) where: Base-Base interactions energy: -196.892 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.457 local terms energy: -92.526774 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -280.277488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.277488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.553508 (E_RNA) where: Base-Base interactions energy: -200.119 where: short stacking energy: -76.005 Base-Backbone interact. energy: -0.084 local terms energy: -80.351222 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -24.950 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -277.681483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.681483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.763765 (E_RNA) where: Base-Base interactions energy: -193.407 where: short stacking energy: -86.872 Base-Backbone interact. energy: -0.736 local terms energy: -83.621270 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -27.283 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -285.571366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.571366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.628226 (E_RNA) where: Base-Base interactions energy: -202.114 where: short stacking energy: -84.714 Base-Backbone interact. energy: -0.007 local terms energy: -83.507480 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -25.981 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: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -275.371964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.371964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.527234 (E_RNA) where: Base-Base interactions energy: -187.502 where: short stacking energy: -76.741 Base-Backbone interact. energy: -0.494 local terms energy: -87.531038 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -268.121977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.121977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.364472 (E_RNA) where: Base-Base interactions energy: -190.483 where: short stacking energy: -80.442 Base-Backbone interact. energy: -0.001 local terms energy: -77.881096 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -22.315 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: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -299.853737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.853737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.202268 (E_RNA) where: Base-Base interactions energy: -202.262 where: short stacking energy: -87.755 Base-Backbone interact. energy: -0.001 local terms energy: -97.938785 where: bonds (distance) C4'-P energy: -15.542 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -298.305943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.305943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.329983 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -83.780 Base-Backbone interact. energy: -0.593 local terms energy: -88.125281 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -26.676 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -291.938526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.938526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.070353 (E_RNA) where: Base-Base interactions energy: -201.193 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.259 local terms energy: -90.618398 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -27.214 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -287.110977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.110977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.626045 (E_RNA) where: Base-Base interactions energy: -195.690 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.032 local terms energy: -91.904108 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -26.369 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: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -286.513709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.513709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.519796 (E_RNA) where: Base-Base interactions energy: -192.825 where: short stacking energy: -81.959 Base-Backbone interact. energy: 0.002 local terms energy: -93.696653 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -16.328 tors. eta vs tors. theta energy: -26.465 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -287.027684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.027684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.502299 (E_RNA) where: Base-Base interactions energy: -204.614 where: short stacking energy: -90.275 Base-Backbone interact. energy: -0.922 local terms energy: -81.966555 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -25.965 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: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -277.454733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.454733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.702060 (E_RNA) where: Base-Base interactions energy: -184.594 where: short stacking energy: -76.187 Base-Backbone interact. energy: -0.564 local terms energy: -92.544247 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -234.089456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.089456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.195024 (E_RNA) where: Base-Base interactions energy: -160.500 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.339 local terms energy: -77.356149 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -7.314 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 4.106 (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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -263.800050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.800050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.472092 (E_RNA) where: Base-Base interactions energy: -175.682 where: short stacking energy: -77.406 Base-Backbone interact. energy: -0.073 local terms energy: -88.717136 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -25.061 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: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -248.449527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.449527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.858828 (E_RNA) where: Base-Base interactions energy: -178.482 where: short stacking energy: -77.358 Base-Backbone interact. energy: -0.072 local terms energy: -70.304452 where: bonds (distance) C4'-P energy: -12.188 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -17.833 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -302.553895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.553895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.841595 (E_RNA) where: Base-Base interactions energy: -205.922 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.000 local terms energy: -96.918765 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -29.226 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: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -299.699778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.699778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.860716 (E_RNA) where: Base-Base interactions energy: -206.651 where: short stacking energy: -86.946 Base-Backbone interact. energy: -0.005 local terms energy: -93.205171 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -27.392 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: 8 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -294.004906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.004906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111165 (E_RNA) where: Base-Base interactions energy: -198.858 where: short stacking energy: -85.291 Base-Backbone interact. energy: -0.854 local terms energy: -94.398490 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -292.440539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.440539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.440539 (E_RNA) where: Base-Base interactions energy: -201.230 where: short stacking energy: -87.935 Base-Backbone interact. energy: -0.417 local terms energy: -90.794143 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -26.655 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: 177 Temperature: 1.100000 Total energy: -287.293980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.293980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.629663 (E_RNA) where: Base-Base interactions energy: -191.711 where: short stacking energy: -82.943 Base-Backbone interact. energy: -1.024 local terms energy: -94.894831 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -26.446 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: 6 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -278.750639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.750639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.859923 (E_RNA) where: Base-Base interactions energy: -195.774 where: short stacking energy: -80.045 Base-Backbone interact. energy: 0.406 local terms energy: -83.492110 where: bonds (distance) C4'-P energy: -16.478 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -22.827 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -277.440467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.440467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.831200 (E_RNA) where: Base-Base interactions energy: -190.435 where: short stacking energy: -89.288 Base-Backbone interact. energy: -0.222 local terms energy: -87.174568 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -273.366514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.366514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.620704 (E_RNA) where: Base-Base interactions energy: -190.052 where: short stacking energy: -84.569 Base-Backbone interact. energy: -0.004 local terms energy: -83.563735 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -271.306109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.306109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.492439 (E_RNA) where: Base-Base interactions energy: -188.900 where: short stacking energy: -79.110 Base-Backbone interact. energy: -0.148 local terms energy: -82.444293 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -25.083 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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -254.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.478760 (E_RNA) where: Base-Base interactions energy: -175.443 where: short stacking energy: -70.180 Base-Backbone interact. energy: 0.154 local terms energy: -79.189581 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -13.046 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -302.190877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.190877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.313786 (E_RNA) where: Base-Base interactions energy: -205.155 where: short stacking energy: -90.266 Base-Backbone interact. energy: 0.184 local terms energy: -97.341968 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -29.095 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -296.713391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.713391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.904001 (E_RNA) where: Base-Base interactions energy: -204.505 where: short stacking energy: -88.130 Base-Backbone interact. energy: -0.170 local terms energy: -92.228766 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -27.869 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -295.665652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.665652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.683578 (E_RNA) where: Base-Base interactions energy: -206.401 where: short stacking energy: -91.991 Base-Backbone interact. energy: -0.258 local terms energy: -89.025087 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -25.259 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: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -294.762316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.762316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.470187 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -86.926 Base-Backbone interact. energy: -0.044 local terms energy: -94.014525 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -27.203 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: 5, replica: 6 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -289.799142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.799142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.835879 (E_RNA) where: Base-Base interactions energy: -196.390 where: short stacking energy: -83.654 Base-Backbone interact. energy: -0.033 local terms energy: -93.413706 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -26.253 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -282.131311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.131311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.213131 (E_RNA) where: Base-Base interactions energy: -198.805 where: short stacking energy: -85.598 Base-Backbone interact. energy: -0.283 local terms energy: -83.125586 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -25.487 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -276.419037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.419037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.516119 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -84.145 Base-Backbone interact. energy: 1.053 local terms energy: -85.075326 where: bonds (distance) C4'-P energy: -12.189 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -28.935 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: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -268.511845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.511845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.688149 (E_RNA) where: Base-Base interactions energy: -180.468 where: short stacking energy: -74.737 Base-Backbone interact. energy: -0.457 local terms energy: -87.762976 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.238 tors. eta vs tors. theta energy: -25.877 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: 178 Temperature: 1.300000 Total energy: -275.018005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.320785 (E_RNA) where: Base-Base interactions energy: -187.211 where: short stacking energy: -81.409 Base-Backbone interact. energy: -0.076 local terms energy: -88.034064 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -26.624 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: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -262.009316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.009316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.667554 (E_RNA) where: Base-Base interactions energy: -182.660 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.112 local terms energy: -79.895342 where: bonds (distance) C4'-P energy: -11.617 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -302.311439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.311439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.536457 (E_RNA) where: Base-Base interactions energy: -204.001 where: short stacking energy: -84.555 Base-Backbone interact. energy: -0.686 local terms energy: -97.849677 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -294.669003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.669003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.752159 (E_RNA) where: Base-Base interactions energy: -199.636 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.002 local terms energy: -95.113975 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -295.017345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.017345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.088228 (E_RNA) where: Base-Base interactions energy: -204.268 where: short stacking energy: -89.284 Base-Backbone interact. energy: -0.076 local terms energy: -90.744468 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -26.393 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: 179 Temperature: 1.050000 Total energy: -300.468040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.468040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.674182 (E_RNA) where: Base-Base interactions energy: -202.749 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.243 local terms energy: -97.681523 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -26.981 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: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -284.511018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.511018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.635962 (E_RNA) where: Base-Base interactions energy: -187.805 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.006 local terms energy: -96.825428 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -26.217 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: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -281.921503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.921503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.938285 (E_RNA) where: Base-Base interactions energy: -192.277 where: short stacking energy: -86.526 Base-Backbone interact. energy: -0.307 local terms energy: -89.354305 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -24.685 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -284.982690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.982690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.029105 (E_RNA) where: Base-Base interactions energy: -200.820 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.002 local terms energy: -84.206315 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -25.612 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: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -271.817235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.817235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.027346 (E_RNA) where: Base-Base interactions energy: -185.401 where: short stacking energy: -80.356 Base-Backbone interact. energy: 0.352 local terms energy: -86.978202 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -25.345 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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -279.025509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.025509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.048203 (E_RNA) where: Base-Base interactions energy: -188.410 where: short stacking energy: -76.721 Base-Backbone interact. energy: -0.248 local terms energy: -90.390453 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -27.422 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: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -250.775085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.775085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.340521 (E_RNA) where: Base-Base interactions energy: -167.313 where: short stacking energy: -73.148 Base-Backbone interact. energy: -0.326 local terms energy: -83.701313 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -300.809226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.809226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.818170 (E_RNA) where: Base-Base interactions energy: -205.652 where: short stacking energy: -87.428 Base-Backbone interact. energy: -0.001 local terms energy: -95.165233 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -26.923 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -291.120136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.120136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.432832 (E_RNA) where: Base-Base interactions energy: -206.686 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.679 local terms energy: -84.067476 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -25.739 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -300.246888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.246888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.454225 (E_RNA) where: Base-Base interactions energy: -210.258 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.279 local terms energy: -89.917005 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -27.398 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -300.709158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.709158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.913035 (E_RNA) where: Base-Base interactions energy: -200.675 where: short stacking energy: -84.343 Base-Backbone interact. energy: -0.062 local terms energy: -100.176211 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -27.845 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -290.087084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.087084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.203324 (E_RNA) where: Base-Base interactions energy: -205.577 where: short stacking energy: -91.372 Base-Backbone interact. energy: -0.001 local terms energy: -84.625531 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -12.429 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -28.189 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -279.978921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.978921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.198018 (E_RNA) where: Base-Base interactions energy: -191.379 where: short stacking energy: -79.390 Base-Backbone interact. energy: -0.081 local terms energy: -88.738207 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -12.285 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -282.177776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.177776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.276517 (E_RNA) where: Base-Base interactions energy: -196.532 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.009 local terms energy: -85.735651 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -26.243 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: 4 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -280.806482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.806482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.888971 (E_RNA) where: Base-Base interactions energy: -194.042 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.038 local terms energy: -86.809462 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -24.498 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -236.955690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.955690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.056828 (E_RNA) where: Base-Base interactions energy: -168.816 where: short stacking energy: -66.294 Base-Backbone interact. energy: 1.827 local terms energy: -70.068228 where: bonds (distance) C4'-P energy: -11.601 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -16.514 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -262.203380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.203380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.324329 (E_RNA) where: Base-Base interactions energy: -183.091 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.006 local terms energy: -79.227343 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -308.050076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.050076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.129712 (E_RNA) where: Base-Base interactions energy: -211.771 where: short stacking energy: -94.650 Base-Backbone interact. energy: -0.002 local terms energy: -96.356385 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -26.008 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: 181 Temperature: 0.950000 Total energy: -294.494272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.494272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.597863 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -86.732 Base-Backbone interact. energy: -0.709 local terms energy: -93.772616 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -25.941 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: 181 Temperature: 1.000000 Total energy: -289.611842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.611842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.715727 (E_RNA) where: Base-Base interactions energy: -195.504 where: short stacking energy: -80.487 Base-Backbone interact. energy: -0.105 local terms energy: -94.107163 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -26.013 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -293.765269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.765269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.893994 (E_RNA) where: Base-Base interactions energy: -201.477 where: short stacking energy: -87.239 Base-Backbone interact. energy: -0.081 local terms energy: -92.335586 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -26.143 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -288.887305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.887305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.027933 (E_RNA) where: Base-Base interactions energy: -198.998 where: short stacking energy: -86.603 Base-Backbone interact. energy: -0.047 local terms energy: -89.983665 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -24.345 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -280.639151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.639151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.259676 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.005 local terms energy: -94.627308 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -28.094 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: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -279.958546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.958546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.960504 (E_RNA) where: Base-Base interactions energy: -193.136 where: short stacking energy: -84.966 Base-Backbone interact. energy: -0.004 local terms energy: -86.819985 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -24.904 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: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -264.538850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.538850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.748813 (E_RNA) where: Base-Base interactions energy: -190.912 where: short stacking energy: -76.038 Base-Backbone interact. energy: -0.212 local terms energy: -73.624507 where: bonds (distance) C4'-P energy: -11.191 bonds (distance) P-C4' energy: -10.967 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -24.820 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: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -234.244057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.244057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.777097 (E_RNA) where: Base-Base interactions energy: -162.710 where: short stacking energy: -64.251 Base-Backbone interact. energy: -0.574 local terms energy: -71.492922 where: bonds (distance) C4'-P energy: -11.096 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -263.840931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.840931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.956826 (E_RNA) where: Base-Base interactions energy: -185.839 where: short stacking energy: -82.866 Base-Backbone interact. energy: -0.054 local terms energy: -78.064629 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -8.264 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -23.364 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: 182 Temperature: 0.900000 Total energy: -302.681380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.681380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.726302 (E_RNA) where: Base-Base interactions energy: -210.848 where: short stacking energy: -88.050 Base-Backbone interact. energy: -0.058 local terms energy: -91.820169 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -25.183 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: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -295.869709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.869709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.101163 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -83.566 Base-Backbone interact. energy: -0.005 local terms energy: -99.306517 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -296.648350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.648350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.749337 (E_RNA) where: Base-Base interactions energy: -201.679 where: short stacking energy: -83.010 Base-Backbone interact. energy: -0.006 local terms energy: -95.064424 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -27.680 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: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -291.633551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.633551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.695964 (E_RNA) where: Base-Base interactions energy: -193.498 where: short stacking energy: -82.837 Base-Backbone interact. energy: -0.011 local terms energy: -98.186629 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -292.714501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.714501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.766868 (E_RNA) where: Base-Base interactions energy: -200.926 where: short stacking energy: -85.121 Base-Backbone interact. energy: -0.000 local terms energy: -91.840131 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -277.788336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.788336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.899318 (E_RNA) where: Base-Base interactions energy: -190.046 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.042 local terms energy: -87.811403 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -24.451 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -281.467222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.467222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.605465 (E_RNA) where: Base-Base interactions energy: -200.915 where: short stacking energy: -87.709 Base-Backbone interact. energy: -0.027 local terms energy: -80.663102 where: bonds (distance) C4'-P energy: -13.612 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -269.600250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.600250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.708262 (E_RNA) where: Base-Base interactions energy: -188.231 where: short stacking energy: -76.473 Base-Backbone interact. energy: -0.100 local terms energy: -81.377913 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -22.051 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -268.999239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.999239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.508129 (E_RNA) where: Base-Base interactions energy: -181.302 where: short stacking energy: -78.229 Base-Backbone interact. energy: -0.042 local terms energy: -88.164313 where: bonds (distance) C4'-P energy: -14.337 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -26.179 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: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -261.535379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.535379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.782637 (E_RNA) where: Base-Base interactions energy: -187.376 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.088 local terms energy: -74.318627 where: bonds (distance) C4'-P energy: -9.953 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -15.910 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -306.085153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.085153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.220197 (E_RNA) where: Base-Base interactions energy: -207.993 where: short stacking energy: -92.536 Base-Backbone interact. energy: -0.657 local terms energy: -97.570128 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -28.608 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -298.126703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.126703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492175 (E_RNA) where: Base-Base interactions energy: -201.377 where: short stacking energy: -89.623 Base-Backbone interact. energy: -0.085 local terms energy: -97.029429 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -27.273 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: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -294.072845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.072845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.125691 (E_RNA) where: Base-Base interactions energy: -204.032 where: short stacking energy: -90.272 Base-Backbone interact. energy: -0.047 local terms energy: -90.047310 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -20.456 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -295.706155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.706155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.766394 (E_RNA) where: Base-Base interactions energy: -198.002 where: short stacking energy: -82.245 Base-Backbone interact. energy: -0.219 local terms energy: -97.546012 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -287.523814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.523814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.688648 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -85.930 Base-Backbone interact. energy: -0.423 local terms energy: -87.552013 where: bonds (distance) C4'-P energy: -11.981 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -27.965 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: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -282.391768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.391768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.802278 (E_RNA) where: Base-Base interactions energy: -196.824 where: short stacking energy: -84.930 Base-Backbone interact. energy: -0.104 local terms energy: -85.874422 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -281.556578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.556578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.946592 (E_RNA) where: Base-Base interactions energy: -194.516 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.000 local terms energy: -87.429869 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -274.375336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.375336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.554465 (E_RNA) where: Base-Base interactions energy: -195.400 where: short stacking energy: -86.422 Base-Backbone interact. energy: -0.010 local terms energy: -79.144042 where: bonds (distance) C4'-P energy: -10.541 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -269.600359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.600359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.774054 (E_RNA) where: Base-Base interactions energy: -190.471 where: short stacking energy: -82.780 Base-Backbone interact. energy: 0.226 local terms energy: -79.528627 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -10.863 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -23.469 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: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -262.778359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.778359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.321837 (E_RNA) where: Base-Base interactions energy: -186.772 where: short stacking energy: -84.612 Base-Backbone interact. energy: -0.020 local terms energy: -76.529952 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -10.270 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -28.259 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: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -297.454312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.454312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.648994 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.009 local terms energy: -94.576313 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -28.024 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: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -298.112621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.112621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378841 (E_RNA) where: Base-Base interactions energy: -198.138 where: short stacking energy: -85.318 Base-Backbone interact. energy: -0.140 local terms energy: -100.100497 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -28.662 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -294.509790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.509790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.663122 (E_RNA) where: Base-Base interactions energy: -200.960 where: short stacking energy: -80.874 Base-Backbone interact. energy: -0.002 local terms energy: -93.701170 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -26.311 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: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -289.590168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.590168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.688306 (E_RNA) where: Base-Base interactions energy: -201.600 where: short stacking energy: -88.694 Base-Backbone interact. energy: 0.152 local terms energy: -88.240450 where: bonds (distance) C4'-P energy: -16.709 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -286.634415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.634415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.932986 (E_RNA) where: Base-Base interactions energy: -198.804 where: short stacking energy: -82.737 Base-Backbone interact. energy: -0.002 local terms energy: -88.126796 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -278.167001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.167001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.913372 (E_RNA) where: Base-Base interactions energy: -191.732 where: short stacking energy: -86.696 Base-Backbone interact. energy: -0.087 local terms energy: -87.094423 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -265.887535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.887535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.093330 (E_RNA) where: Base-Base interactions energy: -191.919 where: short stacking energy: -81.007 Base-Backbone interact. energy: -0.015 local terms energy: -74.159457 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -8.386 tors. eta vs tors. theta energy: -23.842 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: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -267.898195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.898195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.228973 (E_RNA) where: Base-Base interactions energy: -189.650 where: short stacking energy: -81.088 Base-Backbone interact. energy: -0.007 local terms energy: -78.571405 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -22.551 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: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -265.483759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.483759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.699323 (E_RNA) where: Base-Base interactions energy: -188.655 where: short stacking energy: -82.368 Base-Backbone interact. energy: -0.308 local terms energy: -76.736383 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -25.166 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: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -260.140877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.140877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.269833 (E_RNA) where: Base-Base interactions energy: -178.303 where: short stacking energy: -76.864 Base-Backbone interact. energy: -0.053 local terms energy: -81.913830 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -12.927 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -23.740 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: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -305.195719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.195719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.361791 (E_RNA) where: Base-Base interactions energy: -205.954 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.001 local terms energy: -99.407170 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -25.616 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: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -293.396221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.396221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.594841 (E_RNA) where: Base-Base interactions energy: -199.976 where: short stacking energy: -92.230 Base-Backbone interact. energy: -0.045 local terms energy: -93.573881 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -23.978 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: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -290.230562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.230562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.413569 (E_RNA) where: Base-Base interactions energy: -198.927 where: short stacking energy: -90.411 Base-Backbone interact. energy: -0.004 local terms energy: -91.483127 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -25.039 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -285.868263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.868263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.905329 (E_RNA) where: Base-Base interactions energy: -196.069 where: short stacking energy: -79.947 Base-Backbone interact. energy: 1.751 local terms energy: -91.587298 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -26.937 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: 185 Temperature: 1.100000 Total energy: -289.745961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.745961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.784164 (E_RNA) where: Base-Base interactions energy: -196.987 where: short stacking energy: -81.684 Base-Backbone interact. energy: -0.002 local terms energy: -92.794589 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -26.776 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: 8 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -284.571707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.571707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.740374 (E_RNA) where: Base-Base interactions energy: -199.480 where: short stacking energy: -74.212 Base-Backbone interact. energy: -0.822 local terms energy: -84.438365 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -275.035793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.035793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.300767 (E_RNA) where: Base-Base interactions energy: -186.680 where: short stacking energy: -79.375 Base-Backbone interact. energy: -0.280 local terms energy: -88.340761 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -276.901094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.901094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.262641 (E_RNA) where: Base-Base interactions energy: -197.211 where: short stacking energy: -89.986 Base-Backbone interact. energy: -0.576 local terms energy: -79.476235 where: bonds (distance) C4'-P energy: -13.087 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -6.553 tors. eta vs tors. theta energy: -28.201 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: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -265.687196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.687196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.433240 (E_RNA) where: Base-Base interactions energy: -189.819 where: short stacking energy: -80.807 Base-Backbone interact. energy: -0.003 local terms energy: -76.611493 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -271.195216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.195216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.356026 (E_RNA) where: Base-Base interactions energy: -190.316 where: short stacking energy: -82.267 Base-Backbone interact. energy: -0.088 local terms energy: -80.952861 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -24.528 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: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -296.944919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.944919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.070685 (E_RNA) where: Base-Base interactions energy: -208.805 where: short stacking energy: -95.440 Base-Backbone interact. energy: -0.100 local terms energy: -88.166251 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -293.923553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.923553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.151408 (E_RNA) where: Base-Base interactions energy: -200.274 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.021 local terms energy: -93.855960 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -29.483 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: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -296.070427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.070427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.093937 (E_RNA) where: Base-Base interactions energy: -206.518 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.002 local terms energy: -89.574607 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -27.131 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: 6 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -294.364981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.364981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.365411 (E_RNA) where: Base-Base interactions energy: -202.311 where: short stacking energy: -89.922 Base-Backbone interact. energy: -0.003 local terms energy: -92.051741 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -290.108941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.108941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.197360 (E_RNA) where: Base-Base interactions energy: -202.902 where: short stacking energy: -84.613 Base-Backbone interact. energy: -0.292 local terms energy: -87.003782 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -23.825 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: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -280.297642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.297642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.338369 (E_RNA) where: Base-Base interactions energy: -204.507 where: short stacking energy: -92.688 Base-Backbone interact. energy: -0.119 local terms energy: -75.712131 where: bonds (distance) C4'-P energy: -7.126 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -25.692 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: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -278.997709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.997709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.224990 (E_RNA) where: Base-Base interactions energy: -192.171 where: short stacking energy: -85.922 Base-Backbone interact. energy: -0.005 local terms energy: -87.048671 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -270.351498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.351498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.534817 (E_RNA) where: Base-Base interactions energy: -184.400 where: short stacking energy: -81.829 Base-Backbone interact. energy: -0.124 local terms energy: -86.010856 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -271.842214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.842214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.887829 (E_RNA) where: Base-Base interactions energy: -192.055 where: short stacking energy: -81.059 Base-Backbone interact. energy: -0.391 local terms energy: -79.441556 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -23.308 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -260.625544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.625544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.737598 (E_RNA) where: Base-Base interactions energy: -185.546 where: short stacking energy: -77.282 Base-Backbone interact. energy: -0.244 local terms energy: -75.948253 where: bonds (distance) C4'-P energy: -8.254 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -306.071039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.071039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.193345 (E_RNA) where: Base-Base interactions energy: -206.325 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.005 local terms energy: -99.863359 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -303.874056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.874056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.038384 (E_RNA) where: Base-Base interactions energy: -209.700 where: short stacking energy: -92.505 Base-Backbone interact. energy: -0.001 local terms energy: -94.337540 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -297.799573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.799573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.899467 (E_RNA) where: Base-Base interactions energy: -200.562 where: short stacking energy: -82.988 Base-Backbone interact. energy: -0.083 local terms energy: -97.255165 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -24.184 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: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -280.350713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.350713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.484750 (E_RNA) where: Base-Base interactions energy: -192.031 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.001 local terms energy: -88.452976 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -27.977 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: 6 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -285.447195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.447195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.710710 (E_RNA) where: Base-Base interactions energy: -193.282 where: short stacking energy: -80.260 Base-Backbone interact. energy: -0.087 local terms energy: -92.342552 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -291.037278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.037278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.370581 (E_RNA) where: Base-Base interactions energy: -202.519 where: short stacking energy: -86.636 Base-Backbone interact. energy: -0.240 local terms energy: -88.611501 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -24.704 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -280.222269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.222269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.442619 (E_RNA) where: Base-Base interactions energy: -193.748 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.005 local terms energy: -86.689204 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -17.582 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -27.926 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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -274.288498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.288498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.398920 (E_RNA) where: Base-Base interactions energy: -185.431 where: short stacking energy: -82.580 Base-Backbone interact. energy: -0.183 local terms energy: -88.784880 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -263.337080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.337080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.742393 (E_RNA) where: Base-Base interactions energy: -175.047 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.346 local terms energy: -88.349069 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -234.437385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.437385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.346835 (E_RNA) where: Base-Base interactions energy: -164.238 where: short stacking energy: -71.902 Base-Backbone interact. energy: 0.951 local terms energy: -72.060177 where: bonds (distance) C4'-P energy: -13.629 bonds (distance) P-C4' energy: -7.918 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -294.909289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.909289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.232831 (E_RNA) where: Base-Base interactions energy: -203.708 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.002 local terms energy: -91.522521 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -298.668795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.668795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.691736 (E_RNA) where: Base-Base interactions energy: -206.826 where: short stacking energy: -90.986 Base-Backbone interact. energy: -0.002 local terms energy: -91.863285 where: bonds (distance) C4'-P energy: -13.038 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -293.574129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.574129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.668892 (E_RNA) where: Base-Base interactions energy: -208.338 where: short stacking energy: -90.524 Base-Backbone interact. energy: -0.042 local terms energy: -85.288443 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -10.179 tors. eta vs tors. theta energy: -23.069 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: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -283.216536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.216536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.612355 (E_RNA) where: Base-Base interactions energy: -190.933 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.001 local terms energy: -92.679073 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -25.424 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: 188 Temperature: 1.100000 Total energy: -286.925399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.925399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.012537 (E_RNA) where: Base-Base interactions energy: -196.621 where: short stacking energy: -83.418 Base-Backbone interact. energy: 0.652 local terms energy: -91.043018 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -28.788 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -279.649083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.649083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.702914 (E_RNA) where: Base-Base interactions energy: -188.763 where: short stacking energy: -80.643 Base-Backbone interact. energy: -0.019 local terms energy: -90.920289 where: bonds (distance) C4'-P energy: -16.345 bonds (distance) P-C4' energy: -12.205 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -24.188 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: 188 Temperature: 1.200000 Total energy: -280.001143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.001143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.396535 (E_RNA) where: Base-Base interactions energy: -188.698 where: short stacking energy: -79.903 Base-Backbone interact. energy: -0.033 local terms energy: -91.665013 where: bonds (distance) C4'-P energy: -20.047 bonds (distance) P-C4' energy: -13.953 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -271.144681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.144681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.324015 (E_RNA) where: Base-Base interactions energy: -185.464 where: short stacking energy: -74.991 Base-Backbone interact. energy: -0.004 local terms energy: -85.856184 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -270.017291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.017291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.067700 (E_RNA) where: Base-Base interactions energy: -185.673 where: short stacking energy: -78.468 Base-Backbone interact. energy: -0.000 local terms energy: -84.394136 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -13.715 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -25.293 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: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -260.685787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.685787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.881763 (E_RNA) where: Base-Base interactions energy: -178.677 where: short stacking energy: -75.417 Base-Backbone interact. energy: -0.002 local terms energy: -82.202966 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -300.372403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.372403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.529067 (E_RNA) where: Base-Base interactions energy: -203.084 where: short stacking energy: -88.726 Base-Backbone interact. energy: -0.796 local terms energy: -96.649171 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -295.045755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.045755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.120287 (E_RNA) where: Base-Base interactions energy: -202.579 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.099 local terms energy: -92.442351 where: bonds (distance) C4'-P energy: -15.011 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -26.185 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -292.783274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.783274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.822235 (E_RNA) where: Base-Base interactions energy: -200.198 where: short stacking energy: -87.539 Base-Backbone interact. energy: 0.601 local terms energy: -93.224699 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -25.763 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: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -291.615994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.615994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.659366 (E_RNA) where: Base-Base interactions energy: -201.545 where: short stacking energy: -80.083 Base-Backbone interact. energy: -0.009 local terms energy: -90.105584 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -291.484712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.484712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.519002 (E_RNA) where: Base-Base interactions energy: -203.524 where: short stacking energy: -88.029 Base-Backbone interact. energy: -0.843 local terms energy: -87.152070 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -27.591 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: 1 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -281.085238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.085238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.281700 (E_RNA) where: Base-Base interactions energy: -197.863 where: short stacking energy: -85.519 Base-Backbone interact. energy: -0.014 local terms energy: -83.404175 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -24.851 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -274.079089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.079089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.366396 (E_RNA) where: Base-Base interactions energy: -194.154 where: short stacking energy: -78.352 Base-Backbone interact. energy: -0.145 local terms energy: -80.066973 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -271.195969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.195969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.584241 (E_RNA) where: Base-Base interactions energy: -189.183 where: short stacking energy: -81.388 Base-Backbone interact. energy: -0.101 local terms energy: -82.300685 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -25.036 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: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -275.536228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.536228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.679731 (E_RNA) where: Base-Base interactions energy: -193.785 where: short stacking energy: -76.852 Base-Backbone interact. energy: -0.732 local terms energy: -81.162543 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -18.353 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -257.169167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.169167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.294595 (E_RNA) where: Base-Base interactions energy: -183.635 where: short stacking energy: -72.339 Base-Backbone interact. energy: -0.090 local terms energy: -73.569136 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -305.356823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.356823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.401689 (E_RNA) where: Base-Base interactions energy: -208.228 where: short stacking energy: -89.071 Base-Backbone interact. energy: -0.183 local terms energy: -96.990255 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -297.690460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.690460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.881897 (E_RNA) where: Base-Base interactions energy: -204.121 where: short stacking energy: -90.672 Base-Backbone interact. energy: -0.174 local terms energy: -93.586539 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -28.344 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: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -294.234010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.234010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.368923 (E_RNA) where: Base-Base interactions energy: -199.216 where: short stacking energy: -85.838 Base-Backbone interact. energy: -0.002 local terms energy: -95.150212 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -28.590 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: 190 Temperature: 1.050000 Total energy: -295.744859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.744859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.985525 (E_RNA) where: Base-Base interactions energy: -202.328 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.002 local terms energy: -93.655518 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -296.436841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.436841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.522994 (E_RNA) where: Base-Base interactions energy: -206.064 where: short stacking energy: -85.164 Base-Backbone interact. energy: -0.053 local terms energy: -90.406032 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -284.700442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.700442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.066194 (E_RNA) where: Base-Base interactions energy: -197.113 where: short stacking energy: -81.071 Base-Backbone interact. energy: -0.001 local terms energy: -87.952625 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -272.587347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.587347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.134582 (E_RNA) where: Base-Base interactions energy: -189.652 where: short stacking energy: -82.407 Base-Backbone interact. energy: -0.002 local terms energy: -83.479912 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -25.216 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: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -275.175599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.175599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.248331 (E_RNA) where: Base-Base interactions energy: -192.287 where: short stacking energy: -81.462 Base-Backbone interact. energy: -0.011 local terms energy: -82.950434 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -23.585 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -267.812338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.812338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.098694 (E_RNA) where: Base-Base interactions energy: -181.459 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.181 local terms energy: -86.459163 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -24.247 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: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -263.494117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.494117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.603716 (E_RNA) where: Base-Base interactions energy: -184.117 where: short stacking energy: -79.757 Base-Backbone interact. energy: -0.284 local terms energy: -79.202187 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -16.500 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -24.253 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -298.915198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.915198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.997490 (E_RNA) where: Base-Base interactions energy: -211.239 where: short stacking energy: -91.178 Base-Backbone interact. energy: -0.125 local terms energy: -87.633130 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -28.194 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: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -292.425613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.425613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.451834 (E_RNA) where: Base-Base interactions energy: -202.038 where: short stacking energy: -88.487 Base-Backbone interact. energy: -0.001 local terms energy: -90.412557 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -13.965 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -28.574 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -293.277309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.277309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.399197 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -87.591 Base-Backbone interact. energy: -0.588 local terms energy: -90.607904 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -17.797 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -23.969 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -291.379796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.379796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.488277 (E_RNA) where: Base-Base interactions energy: -203.242 where: short stacking energy: -89.820 Base-Backbone interact. energy: -0.000 local terms energy: -88.246253 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -28.134 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: 191 Temperature: 1.100000 Total energy: -281.047159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.047159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.138261 (E_RNA) where: Base-Base interactions energy: -191.560 where: short stacking energy: -82.186 Base-Backbone interact. energy: -0.732 local terms energy: -88.845555 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -26.074 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: 191 Temperature: 1.150000 Total energy: -276.898913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.924806 (E_RNA) where: Base-Base interactions energy: -187.813 where: short stacking energy: -79.808 Base-Backbone interact. energy: -0.162 local terms energy: -88.950124 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -23.361 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: 191 Temperature: 1.200000 Total energy: -283.364677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.606251 (E_RNA) where: Base-Base interactions energy: -200.556 where: short stacking energy: -91.752 Base-Backbone interact. energy: -0.038 local terms energy: -83.011786 where: bonds (distance) C4'-P energy: -9.980 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -25.344 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: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -266.895177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.994874 (E_RNA) where: Base-Base interactions energy: -182.315 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.141 local terms energy: -84.538586 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -26.492 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -264.328321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.328321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.727643 (E_RNA) where: Base-Base interactions energy: -187.547 where: short stacking energy: -79.286 Base-Backbone interact. energy: -0.102 local terms energy: -77.078256 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -23.501 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: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -267.135865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.135865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.719108 (E_RNA) where: Base-Base interactions energy: -176.488 where: short stacking energy: -72.358 Base-Backbone interact. energy: -0.006 local terms energy: -91.225848 where: bonds (distance) C4'-P energy: -17.865 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -25.410 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: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -303.319472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.319472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.351431 (E_RNA) where: Base-Base interactions energy: -203.873 where: short stacking energy: -87.277 Base-Backbone interact. energy: -0.104 local terms energy: -99.374816 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -28.288 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: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -296.777262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.777262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.899462 (E_RNA) where: Base-Base interactions energy: -206.164 where: short stacking energy: -91.966 Base-Backbone interact. energy: -0.000 local terms energy: -90.735136 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -27.017 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -287.908946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.908946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.069109 (E_RNA) where: Base-Base interactions energy: -192.166 where: short stacking energy: -78.549 Base-Backbone interact. energy: -0.286 local terms energy: -95.617598 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -26.102 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: 4 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -293.019945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.019945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.252827 (E_RNA) where: Base-Base interactions energy: -198.609 where: short stacking energy: -85.526 Base-Backbone interact. energy: -0.005 local terms energy: -94.639057 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -27.271 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: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -279.609620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.609620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.717256 (E_RNA) where: Base-Base interactions energy: -191.806 where: short stacking energy: -80.439 Base-Backbone interact. energy: -0.342 local terms energy: -87.569301 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -280.634403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.634403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.762321 (E_RNA) where: Base-Base interactions energy: -191.388 where: short stacking energy: -83.914 Base-Backbone interact. energy: -0.008 local terms energy: -89.365876 where: bonds (distance) C4'-P energy: -12.619 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -24.472 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -285.230400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.230400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.272553 (E_RNA) where: Base-Base interactions energy: -196.897 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.001 local terms energy: -88.375174 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -25.551 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -282.240231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.240231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.632462 (E_RNA) where: Base-Base interactions energy: -196.804 where: short stacking energy: -84.552 Base-Backbone interact. energy: -0.220 local terms energy: -85.608801 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -28.199 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: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -252.381485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.381485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.688286 (E_RNA) where: Base-Base interactions energy: -176.301 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.011 local terms energy: -76.376151 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -255.380242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.380242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.678353 (E_RNA) where: Base-Base interactions energy: -176.517 where: short stacking energy: -74.057 Base-Backbone interact. energy: -0.020 local terms energy: -79.141221 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -8.588 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -297.472818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.472818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.575391 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.001 local terms energy: -97.008038 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -25.572 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -298.218825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.218825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.446112 (E_RNA) where: Base-Base interactions energy: -206.981 where: short stacking energy: -91.190 Base-Backbone interact. energy: -0.003 local terms energy: -91.462919 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -27.218 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: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -289.111587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.111587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.333575 (E_RNA) where: Base-Base interactions energy: -201.422 where: short stacking energy: -90.727 Base-Backbone interact. energy: -0.208 local terms energy: -87.703210 where: bonds (distance) C4'-P energy: -10.104 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -288.913520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.913520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.008921 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -87.357 Base-Backbone interact. energy: -0.087 local terms energy: -92.102777 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -27.647 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: 6 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -283.421288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.421288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.460178 (E_RNA) where: Base-Base interactions energy: -193.031 where: short stacking energy: -82.966 Base-Backbone interact. energy: -0.107 local terms energy: -90.321582 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -25.372 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: 7 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -281.071959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.071959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.121891 (E_RNA) where: Base-Base interactions energy: -195.861 where: short stacking energy: -83.183 Base-Backbone interact. energy: -0.001 local terms energy: -85.259630 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -27.063 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: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -286.614398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.614398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.706495 (E_RNA) where: Base-Base interactions energy: -197.338 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.157 local terms energy: -89.211748 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -263.551073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.551073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.926795 (E_RNA) where: Base-Base interactions energy: -175.365 where: short stacking energy: -81.401 Base-Backbone interact. energy: -0.015 local terms energy: -88.547218 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -7.195 tors. eta vs tors. theta energy: -27.772 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -265.795129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.795129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.883407 (E_RNA) where: Base-Base interactions energy: -187.807 where: short stacking energy: -78.228 Base-Backbone interact. energy: -0.053 local terms energy: -78.023635 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -23.106 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: 193 Temperature: 1.350000 Total energy: -259.244884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.244884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.330226 (E_RNA) where: Base-Base interactions energy: -180.962 where: short stacking energy: -75.926 Base-Backbone interact. energy: -0.163 local terms energy: -78.204808 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -24.384 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: 194 Temperature: 0.900000 Total energy: -297.159514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.159514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.306953 (E_RNA) where: Base-Base interactions energy: -200.621 where: short stacking energy: -87.021 Base-Backbone interact. energy: -1.135 local terms energy: -95.551556 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -20.454 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -26.695 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -298.320004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.320004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.486617 (E_RNA) where: Base-Base interactions energy: -202.999 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.233 local terms energy: -95.255015 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -17.583 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -25.303 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -290.921245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.921245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.007353 (E_RNA) where: Base-Base interactions energy: -195.432 where: short stacking energy: -82.813 Base-Backbone interact. energy: -0.627 local terms energy: -94.948902 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -25.592 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: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -287.794197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.794197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.084256 (E_RNA) where: Base-Base interactions energy: -198.293 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.003 local terms energy: -89.788993 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -25.633 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -282.572476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.572476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.724403 (E_RNA) where: Base-Base interactions energy: -200.194 where: short stacking energy: -85.851 Base-Backbone interact. energy: -0.017 local terms energy: -82.513527 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -13.146 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -284.192686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.192686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.286581 (E_RNA) where: Base-Base interactions energy: -183.965 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.084 local terms energy: -100.238038 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -27.207 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -275.610635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.610635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.809828 (E_RNA) where: Base-Base interactions energy: -183.965 where: short stacking energy: -79.801 Base-Backbone interact. energy: -0.000 local terms energy: -91.844816 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -25.870 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: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -276.738499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.738499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.002204 (E_RNA) where: Base-Base interactions energy: -193.865 where: short stacking energy: -80.906 Base-Backbone interact. energy: -0.254 local terms energy: -82.883000 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -28.281 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: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -274.960433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.960433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.168662 (E_RNA) where: Base-Base interactions energy: -181.774 where: short stacking energy: -82.481 Base-Backbone interact. energy: -0.190 local terms energy: -93.204435 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -26.046 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -268.257978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.257978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.676966 (E_RNA) where: Base-Base interactions energy: -176.423 where: short stacking energy: -72.453 Base-Backbone interact. energy: 0.156 local terms energy: -92.409472 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -307.006228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.006228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.098596 (E_RNA) where: Base-Base interactions energy: -209.486 where: short stacking energy: -90.488 Base-Backbone interact. energy: -0.058 local terms energy: -97.553835 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -26.448 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: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -295.300519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.300519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.310610 (E_RNA) where: Base-Base interactions energy: -199.613 where: short stacking energy: -87.609 Base-Backbone interact. energy: -0.012 local terms energy: -95.686104 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -27.750 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -292.951741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.951741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.471597 (E_RNA) where: Base-Base interactions energy: -199.738 where: short stacking energy: -89.493 Base-Backbone interact. energy: -0.150 local terms energy: -93.584083 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -291.243598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.243598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.261439 (E_RNA) where: Base-Base interactions energy: -199.843 where: short stacking energy: -84.133 Base-Backbone interact. energy: -0.010 local terms energy: -91.408506 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -25.664 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: 7 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -289.302175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.302175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.604313 (E_RNA) where: Base-Base interactions energy: -198.976 where: short stacking energy: -89.197 Base-Backbone interact. energy: -0.002 local terms energy: -90.626547 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -28.638 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: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -278.756252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.756252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.979778 (E_RNA) where: Base-Base interactions energy: -191.596 where: short stacking energy: -84.623 Base-Backbone interact. energy: -0.208 local terms energy: -87.175103 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -20.072 flat angles P-C4'-P energy: -10.069 tors. eta vs tors. theta energy: -25.001 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: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -275.246408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.386048 (E_RNA) where: Base-Base interactions energy: -189.405 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.023 local terms energy: -85.958272 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -286.689289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.689289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.693255 (E_RNA) where: Base-Base interactions energy: -200.743 where: short stacking energy: -85.669 Base-Backbone interact. energy: -0.037 local terms energy: -85.913684 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -25.502 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: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -267.857916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.857916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.071701 (E_RNA) where: Base-Base interactions energy: -191.747 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.048 local terms energy: -76.277394 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -17.634 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -24.529 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -261.564567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.564567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.668918 (E_RNA) where: Base-Base interactions energy: -187.619 where: short stacking energy: -76.997 Base-Backbone interact. energy: -0.070 local terms energy: -73.979395 where: bonds (distance) C4'-P energy: -9.956 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -296.174219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.174219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.342487 (E_RNA) where: Base-Base interactions energy: -204.270 where: short stacking energy: -85.010 Base-Backbone interact. energy: -0.227 local terms energy: -91.845539 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -24.805 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -299.422572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.422572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.424410 (E_RNA) where: Base-Base interactions energy: -209.431 where: short stacking energy: -92.757 Base-Backbone interact. energy: -0.059 local terms energy: -89.934044 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -24.962 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: 196 Temperature: 1.000000 Total energy: -300.382272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.382272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.507982 (E_RNA) where: Base-Base interactions energy: -210.412 where: short stacking energy: -92.383 Base-Backbone interact. energy: -0.019 local terms energy: -90.076643 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -26.197 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: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -293.158269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.158269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.184526 (E_RNA) where: Base-Base interactions energy: -199.788 where: short stacking energy: -87.842 Base-Backbone interact. energy: -0.042 local terms energy: -93.354565 where: bonds (distance) C4'-P energy: -18.034 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.139 tors. eta vs tors. theta energy: -23.777 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: 7 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -287.362208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.362208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.367897 (E_RNA) where: Base-Base interactions energy: -195.308 where: short stacking energy: -81.828 Base-Backbone interact. energy: -0.279 local terms energy: -91.780915 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -25.243 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: 196 Temperature: 1.150000 Total energy: -289.295935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.295935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.070057 (E_RNA) where: Base-Base interactions energy: -193.790 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.002 local terms energy: -96.278120 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -279.458432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.458432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.592013 (E_RNA) where: Base-Base interactions energy: -206.749 where: short stacking energy: -92.854 Base-Backbone interact. energy: -0.000 local terms energy: -72.842400 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -9.586 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -274.778309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.778309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.151546 (E_RNA) where: Base-Base interactions energy: -195.288 where: short stacking energy: -91.480 Base-Backbone interact. energy: -0.100 local terms energy: -79.763083 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -12.320 flat angles C4'-P-C4' energy: -13.695 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -274.817069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.817069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.820171 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -76.476 Base-Backbone interact. energy: -0.711 local terms energy: -86.176754 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -25.323 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: 10, replica: 5 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -246.609315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.609315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.355637 (E_RNA) where: Base-Base interactions energy: -168.798 where: short stacking energy: -75.875 Base-Backbone interact. energy: 0.933 local terms energy: -79.490674 where: bonds (distance) C4'-P energy: -14.060 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -23.750 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: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -298.648496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.648496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.948318 (E_RNA) where: Base-Base interactions energy: -204.994 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.054 local terms energy: -93.900996 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -25.103 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: 9 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -297.285033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.285033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.591050 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.289 local terms energy: -86.536080 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -28.370 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -298.072879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.072879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.104348 (E_RNA) where: Base-Base interactions energy: -200.874 where: short stacking energy: -86.920 Base-Backbone interact. energy: -0.106 local terms energy: -97.124097 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -25.026 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: 197 Temperature: 1.050000 Total energy: -287.195354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.195354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.355201 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -85.626 Base-Backbone interact. energy: -0.005 local terms energy: -86.609016 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -25.121 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -289.963946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.963946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.232542 (E_RNA) where: Base-Base interactions energy: -196.118 where: short stacking energy: -85.524 Base-Backbone interact. energy: -0.093 local terms energy: -94.021373 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -29.484 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: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -279.729627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.729627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.081839 (E_RNA) where: Base-Base interactions energy: -195.899 where: short stacking energy: -85.757 Base-Backbone interact. energy: -0.019 local terms energy: -84.163601 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -26.652 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: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -274.223924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.223924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.608223 (E_RNA) where: Base-Base interactions energy: -187.614 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.474 local terms energy: -86.520540 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -27.028 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -271.329691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.329691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.355046 (E_RNA) where: Base-Base interactions energy: -190.573 where: short stacking energy: -78.414 Base-Backbone interact. energy: 0.175 local terms energy: -80.957457 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -14.668 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -26.120 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: 197 Temperature: 1.300000 Total energy: -271.304695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.304695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.736820 (E_RNA) where: Base-Base interactions energy: -180.572 where: short stacking energy: -75.892 Base-Backbone interact. energy: -0.575 local terms energy: -90.589409 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -25.403 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -233.500914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.500914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.813167 (E_RNA) where: Base-Base interactions energy: -169.903 where: short stacking energy: -65.971 Base-Backbone interact. energy: -0.021 local terms energy: -63.888979 where: bonds (distance) C4'-P energy: -10.093 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -6.783 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -302.765022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.765022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.042333 (E_RNA) where: Base-Base interactions energy: -203.471 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.723 local terms energy: -98.847528 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -28.464 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -298.030470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.030470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.111676 (E_RNA) where: Base-Base interactions energy: -206.378 where: short stacking energy: -89.159 Base-Backbone interact. energy: -0.020 local terms energy: -91.713958 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -19.365 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -27.841 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -299.189093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.189093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.353523 (E_RNA) where: Base-Base interactions energy: -198.781 where: short stacking energy: -89.604 Base-Backbone interact. energy: -0.077 local terms energy: -100.495303 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -29.458 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -290.874178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.874178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.330158 (E_RNA) where: Base-Base interactions energy: -196.330 where: short stacking energy: -82.166 Base-Backbone interact. energy: -0.006 local terms energy: -94.994915 where: bonds (distance) C4'-P energy: -19.492 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -26.452 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: 5, replica: 10 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -284.405626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.405626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.507858 (E_RNA) where: Base-Base interactions energy: -192.954 where: short stacking energy: -79.942 Base-Backbone interact. energy: 1.193 local terms energy: -92.747420 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -25.727 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: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -281.538334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.538334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.798188 (E_RNA) where: Base-Base interactions energy: -185.509 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.020 local terms energy: -96.269662 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -281.089362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.089362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.278162 (E_RNA) where: Base-Base interactions energy: -203.846 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.006 local terms energy: -77.426041 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -24.512 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: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -276.402282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.402282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.561666 (E_RNA) where: Base-Base interactions energy: -194.250 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.002 local terms energy: -82.309809 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -23.055 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: 198 Temperature: 1.300000 Total energy: -260.642298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.642298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.403851 (E_RNA) where: Base-Base interactions energy: -180.151 where: short stacking energy: -76.268 Base-Backbone interact. energy: -0.736 local terms energy: -80.516803 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -9.956 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -269.153695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.153695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.370730 (E_RNA) where: Base-Base interactions energy: -187.260 where: short stacking energy: -82.574 Base-Backbone interact. energy: 1.024 local terms energy: -83.134551 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -10.893 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -23.009 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: 9 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -304.265335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.265335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.352834 (E_RNA) where: Base-Base interactions energy: -212.563 where: short stacking energy: -95.190 Base-Backbone interact. energy: -0.340 local terms energy: -91.450465 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -25.934 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -298.694787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.694787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.945550 (E_RNA) where: Base-Base interactions energy: -200.321 where: short stacking energy: -86.832 Base-Backbone interact. energy: -0.002 local terms energy: -98.622358 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -289.808415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.808415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.036752 (E_RNA) where: Base-Base interactions energy: -206.997 where: short stacking energy: -92.811 Base-Backbone interact. energy: -0.001 local terms energy: -83.038462 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -25.952 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: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -290.144328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.144328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.184741 (E_RNA) where: Base-Base interactions energy: -201.246 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.001 local terms energy: -88.937397 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -26.277 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: 199 Temperature: 1.100000 Total energy: -289.598589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.598589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.030297 (E_RNA) where: Base-Base interactions energy: -199.961 where: short stacking energy: -86.045 Base-Backbone interact. energy: -0.002 local terms energy: -90.067385 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -28.683 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -277.421323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.421323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.954638 (E_RNA) where: Base-Base interactions energy: -189.888 where: short stacking energy: -82.104 Base-Backbone interact. energy: -0.246 local terms energy: -87.820728 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -25.357 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -281.675469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.675469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.722843 (E_RNA) where: Base-Base interactions energy: -195.658 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.241 local terms energy: -85.823302 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -275.164319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.164319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.379271 (E_RNA) where: Base-Base interactions energy: -201.208 where: short stacking energy: -86.373 Base-Backbone interact. energy: -0.096 local terms energy: -74.075081 where: bonds (distance) C4'-P energy: -7.291 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -271.275997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.275997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.543367 (E_RNA) where: Base-Base interactions energy: -186.681 where: short stacking energy: -76.786 Base-Backbone interact. energy: -0.137 local terms energy: -84.724869 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -24.974 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -226.365761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.365761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.590440 (E_RNA) where: Base-Base interactions energy: -162.005 where: short stacking energy: -58.782 Base-Backbone interact. energy: -0.062 local terms energy: -64.523290 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -8.743 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -299.134664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.134664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.180610 (E_RNA) where: Base-Base interactions energy: -204.813 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.001 local terms energy: -94.367218 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -295.959757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.959757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.012714 (E_RNA) where: Base-Base interactions energy: -204.550 where: short stacking energy: -88.557 Base-Backbone interact. energy: -0.002 local terms energy: -91.460498 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -24.892 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -296.317281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.317281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.372590 (E_RNA) where: Base-Base interactions energy: -203.976 where: short stacking energy: -88.032 Base-Backbone interact. energy: -0.645 local terms energy: -91.751723 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.345 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -27.349 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: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -291.569401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.569401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.569401 (E_RNA) where: Base-Base interactions energy: -196.688 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.018 local terms energy: -94.864021 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -25.514 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: 200 Temperature: 1.100000 Total energy: -288.911247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.911247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.015771 (E_RNA) where: Base-Base interactions energy: -195.395 where: short stacking energy: -86.460 Base-Backbone interact. energy: -0.042 local terms energy: -93.579160 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -26.134 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: 7 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -279.098618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.098618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.172842 (E_RNA) where: Base-Base interactions energy: -195.861 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.672 local terms energy: -82.639802 where: bonds (distance) C4'-P energy: -15.368 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -22.074 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: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -287.262854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.262854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.469889 (E_RNA) where: Base-Base interactions energy: -197.324 where: short stacking energy: -85.677 Base-Backbone interact. energy: -0.072 local terms energy: -90.074034 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -26.999 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: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -282.807594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.807594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.973011 (E_RNA) where: Base-Base interactions energy: -199.415 where: short stacking energy: -89.292 Base-Backbone interact. energy: -0.102 local terms energy: -83.455766 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -25.569 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -272.387081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.387081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.829304 (E_RNA) where: Base-Base interactions energy: -190.332 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.410 local terms energy: -82.086624 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -22.810 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: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -271.690764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.690764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.028695 (E_RNA) where: Base-Base interactions energy: -191.503 where: short stacking energy: -84.792 Base-Backbone interact. energy: 1.777 local terms energy: -82.302379 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -21.327 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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -301.876031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.876031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.958927 (E_RNA) where: Base-Base interactions energy: -207.951 where: short stacking energy: -95.812 Base-Backbone interact. energy: -0.001 local terms energy: -94.007200 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.006 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: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -297.127067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.127067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.535272 (E_RNA) where: Base-Base interactions energy: -202.515 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.004 local terms energy: -95.015952 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -25.289 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -294.445026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.445026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.547211 (E_RNA) where: Base-Base interactions energy: -201.183 where: short stacking energy: -87.212 Base-Backbone interact. energy: -0.371 local terms energy: -92.993178 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -26.361 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: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -293.813765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.813765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.006605 (E_RNA) where: Base-Base interactions energy: -199.785 where: short stacking energy: -88.645 Base-Backbone interact. energy: 0.141 local terms energy: -94.362709 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -26.736 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -291.229840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.229840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.658505 (E_RNA) where: Base-Base interactions energy: -200.855 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.670 local terms energy: -90.133279 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -24.835 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: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -282.014959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.014959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.057285 (E_RNA) where: Base-Base interactions energy: -195.158 where: short stacking energy: -83.208 Base-Backbone interact. energy: 0.974 local terms energy: -87.873129 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -27.001 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: 7 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -274.551615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.551615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.772513 (E_RNA) where: Base-Base interactions energy: -190.658 where: short stacking energy: -75.575 Base-Backbone interact. energy: -0.068 local terms energy: -84.046966 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -19.934 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -24.095 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: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -273.452783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.452783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.067677 (E_RNA) where: Base-Base interactions energy: -186.277 where: short stacking energy: -80.688 Base-Backbone interact. energy: -0.040 local terms energy: -87.750752 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -269.582751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.582751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.836188 (E_RNA) where: Base-Base interactions energy: -191.849 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.074 local terms energy: -77.913281 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -26.362 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: 201 Temperature: 1.350000 Total energy: -230.667952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.667952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.973485 (E_RNA) where: Base-Base interactions energy: -147.719 where: short stacking energy: -55.415 Base-Backbone interact. energy: -0.505 local terms energy: -82.750186 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -299.632234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.632234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.638071 (E_RNA) where: Base-Base interactions energy: -205.372 where: short stacking energy: -87.776 Base-Backbone interact. energy: 0.082 local terms energy: -94.348199 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -24.231 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: 202 Temperature: 0.950000 Total energy: -299.919001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.919001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.122697 (E_RNA) where: Base-Base interactions energy: -201.805 where: short stacking energy: -86.854 Base-Backbone interact. energy: -1.050 local terms energy: -97.268211 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -28.034 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -289.973393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.973393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.123819 (E_RNA) where: Base-Base interactions energy: -200.507 where: short stacking energy: -90.368 Base-Backbone interact. energy: -0.008 local terms energy: -89.608276 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -26.141 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: 202 Temperature: 1.050000 Total energy: -292.911114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.911114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.176895 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -87.113 Base-Backbone interact. energy: -0.207 local terms energy: -91.676488 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -279.316596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.316596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.379362 (E_RNA) where: Base-Base interactions energy: -193.615 where: short stacking energy: -84.074 Base-Backbone interact. energy: 0.489 local terms energy: -86.252625 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -24.526 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: 1 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -283.558248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.558248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.661852 (E_RNA) where: Base-Base interactions energy: -193.742 where: short stacking energy: -83.667 Base-Backbone interact. energy: -0.044 local terms energy: -89.875511 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -24.470 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: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -277.349778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.349778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.760740 (E_RNA) where: Base-Base interactions energy: -186.966 where: short stacking energy: -77.947 Base-Backbone interact. energy: -0.514 local terms energy: -90.280466 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -26.454 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -270.283401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.283401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.480114 (E_RNA) where: Base-Base interactions energy: -185.254 where: short stacking energy: -75.273 Base-Backbone interact. energy: -0.273 local terms energy: -84.952450 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -265.969387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.969387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.126749 (E_RNA) where: Base-Base interactions energy: -192.613 where: short stacking energy: -80.360 Base-Backbone interact. energy: -0.416 local terms energy: -73.097951 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -10.438 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -26.626 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -234.252644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.252644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.092826 (E_RNA) where: Base-Base interactions energy: -150.454 where: short stacking energy: -65.825 Base-Backbone interact. energy: -0.067 local terms energy: -87.571844 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 3.840 (S_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: 203 Temperature: 0.900000 Total energy: -306.076453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.076453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.497092 (E_RNA) where: Base-Base interactions energy: -211.914 where: short stacking energy: -97.466 Base-Backbone interact. energy: -0.217 local terms energy: -94.366460 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -28.902 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -297.731050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.731050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.025697 (E_RNA) where: Base-Base interactions energy: -202.973 where: short stacking energy: -92.055 Base-Backbone interact. energy: -0.001 local terms energy: -95.052192 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -20.848 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -27.292 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: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -292.451342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.612752 (E_RNA) where: Base-Base interactions energy: -200.233 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.006 local terms energy: -92.374154 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -18.934 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -27.490 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -296.474846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.474846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.659038 (E_RNA) where: Base-Base interactions energy: -206.224 where: short stacking energy: -89.609 Base-Backbone interact. energy: -0.004 local terms energy: -90.430371 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -27.403 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: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -281.722491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.722491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.160590 (E_RNA) where: Base-Base interactions energy: -197.699 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.012 local terms energy: -84.449198 where: bonds (distance) C4'-P energy: -17.678 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -282.035917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.035917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.425653 (E_RNA) where: Base-Base interactions energy: -197.447 where: short stacking energy: -89.643 Base-Backbone interact. energy: -0.006 local terms energy: -84.972432 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -25.762 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -284.002009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.002009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.333396 (E_RNA) where: Base-Base interactions energy: -189.826 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.509 local terms energy: -93.998734 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -269.926139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.926139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.125778 (E_RNA) where: Base-Base interactions energy: -188.381 where: short stacking energy: -76.144 Base-Backbone interact. energy: -0.010 local terms energy: -81.734651 where: bonds (distance) C4'-P energy: -15.973 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -275.895451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.895451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.090917 (E_RNA) where: Base-Base interactions energy: -192.182 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.218 local terms energy: -83.691524 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -23.398 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: 203 Temperature: 1.350000 Total energy: -235.252828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.252828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.203665 (E_RNA) where: Base-Base interactions energy: -162.899 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.002 local terms energy: -73.302249 where: bonds (distance) C4'-P energy: -9.746 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -301.752555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.850107 (E_RNA) where: Base-Base interactions energy: -206.895 where: short stacking energy: -90.872 Base-Backbone interact. energy: -0.010 local terms energy: -94.945056 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -24.341 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: 4 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -299.028026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.028026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.194049 (E_RNA) where: Base-Base interactions energy: -205.073 where: short stacking energy: -87.432 Base-Backbone interact. energy: 0.186 local terms energy: -94.306955 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -27.641 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: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -291.946709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.946709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.149990 (E_RNA) where: Base-Base interactions energy: -198.562 where: short stacking energy: -86.555 Base-Backbone interact. energy: -0.022 local terms energy: -93.565114 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -289.934759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.934759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.978979 (E_RNA) where: Base-Base interactions energy: -201.686 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.032 local terms energy: -88.261258 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -23.458 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: 204 Temperature: 1.100000 Total energy: -286.907988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.907988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.234552 (E_RNA) where: Base-Base interactions energy: -202.000 where: short stacking energy: -93.757 Base-Backbone interact. energy: -0.038 local terms energy: -85.196718 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -292.208530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.208530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.233662 (E_RNA) where: Base-Base interactions energy: -203.712 where: short stacking energy: -84.561 Base-Backbone interact. energy: -0.042 local terms energy: -88.480002 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -26.165 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: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -274.565399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.565399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.706790 (E_RNA) where: Base-Base interactions energy: -188.286 where: short stacking energy: -82.623 Base-Backbone interact. energy: -1.066 local terms energy: -85.354167 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -28.896 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: 204 Temperature: 1.250000 Total energy: -275.423838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.423838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.550868 (E_RNA) where: Base-Base interactions energy: -194.192 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.004 local terms energy: -81.355547 where: bonds (distance) C4'-P energy: -10.421 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -25.283 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: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -264.880283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.880283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.026931 (E_RNA) where: Base-Base interactions energy: -184.318 where: short stacking energy: -77.289 Base-Backbone interact. energy: -0.045 local terms energy: -80.664081 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -22.735 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: 204 Temperature: 1.350000 Total energy: -254.798364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.798364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.358643 (E_RNA) where: Base-Base interactions energy: -173.528 where: short stacking energy: -76.176 Base-Backbone interact. energy: -0.201 local terms energy: -81.629536 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -24.819 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: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -300.358374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.358374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.424092 (E_RNA) where: Base-Base interactions energy: -204.659 where: short stacking energy: -89.838 Base-Backbone interact. energy: -0.073 local terms energy: -95.691663 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -20.091 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -29.369 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -297.969681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.969681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.004303 (E_RNA) where: Base-Base interactions energy: -198.740 where: short stacking energy: -80.373 Base-Backbone interact. energy: 0.091 local terms energy: -99.355289 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -28.650 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: 205 Temperature: 1.000000 Total energy: -296.392186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.392186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.477950 (E_RNA) where: Base-Base interactions energy: -202.019 where: short stacking energy: -86.165 Base-Backbone interact. energy: -0.104 local terms energy: -94.354981 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -27.107 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -296.411988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.411988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.467497 (E_RNA) where: Base-Base interactions energy: -207.222 where: short stacking energy: -88.620 Base-Backbone interact. energy: -0.279 local terms energy: -88.966160 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -26.410 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -288.913691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.913691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.113470 (E_RNA) where: Base-Base interactions energy: -194.970 where: short stacking energy: -85.321 Base-Backbone interact. energy: -0.000 local terms energy: -94.143408 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -288.573517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.573517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.110960 (E_RNA) where: Base-Base interactions energy: -201.653 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.006 local terms energy: -87.451547 where: bonds (distance) C4'-P energy: -10.090 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -24.407 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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -273.275170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.275170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.468029 (E_RNA) where: Base-Base interactions energy: -190.135 where: short stacking energy: -81.794 Base-Backbone interact. energy: -0.727 local terms energy: -82.605435 where: bonds (distance) C4'-P energy: -8.365 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -270.839900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.839900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.033633 (E_RNA) where: Base-Base interactions energy: -176.353 where: short stacking energy: -77.130 Base-Backbone interact. energy: -0.618 local terms energy: -94.062738 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -25.281 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: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -270.246889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.246889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.626858 (E_RNA) where: Base-Base interactions energy: -180.133 where: short stacking energy: -79.746 Base-Backbone interact. energy: -0.011 local terms energy: -90.482596 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -27.349 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: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -256.454735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.454735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.643232 (E_RNA) where: Base-Base interactions energy: -187.267 where: short stacking energy: -78.109 Base-Backbone interact. energy: -0.052 local terms energy: -69.323686 where: bonds (distance) C4'-P energy: -5.904 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -20.374 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: 4 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -302.655904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.655904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.764979 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -91.980 Base-Backbone interact. energy: -0.032 local terms energy: -90.715828 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -6.942 tors. eta vs tors. theta energy: -29.367 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: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -304.212982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.212982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.322623 (E_RNA) where: Base-Base interactions energy: -208.220 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.578 local terms energy: -95.524646 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -28.381 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -299.881214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.881214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.976542 (E_RNA) where: Base-Base interactions energy: -209.929 where: short stacking energy: -89.988 Base-Backbone interact. energy: -0.081 local terms energy: -89.966948 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -27.926 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -284.752351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.752351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.871094 (E_RNA) where: Base-Base interactions energy: -194.487 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.262 local terms energy: -90.121851 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -27.593 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: 1 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -288.157975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.157975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.384396 (E_RNA) where: Base-Base interactions energy: -192.895 where: short stacking energy: -84.152 Base-Backbone interact. energy: -0.663 local terms energy: -94.826838 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: -26.192 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: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -281.647931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.647931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.856159 (E_RNA) where: Base-Base interactions energy: -188.736 where: short stacking energy: -79.220 Base-Backbone interact. energy: -0.093 local terms energy: -93.026728 where: bonds (distance) C4'-P energy: -18.443 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -274.506561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.506561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.960032 (E_RNA) where: Base-Base interactions energy: -187.749 where: short stacking energy: -79.184 Base-Backbone interact. energy: -0.059 local terms energy: -87.151940 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -25.159 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -273.114467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.114467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.290812 (E_RNA) where: Base-Base interactions energy: -193.344 where: short stacking energy: -75.303 Base-Backbone interact. energy: -0.026 local terms energy: -79.921004 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -23.917 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -269.137653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.137653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.289767 (E_RNA) where: Base-Base interactions energy: -182.394 where: short stacking energy: -76.343 Base-Backbone interact. energy: 0.727 local terms energy: -87.623053 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -24.450 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: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -254.524985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.524985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.792052 (E_RNA) where: Base-Base interactions energy: -174.786 where: short stacking energy: -67.021 Base-Backbone interact. energy: -0.007 local terms energy: -79.998970 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -9.351 tors. eta vs tors. theta energy: -23.679 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: 4 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -303.571759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.571759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.698703 (E_RNA) where: Base-Base interactions energy: -207.892 where: short stacking energy: -87.961 Base-Backbone interact. energy: -0.085 local terms energy: -95.721726 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -300.302824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.302824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.502059 (E_RNA) where: Base-Base interactions energy: -210.271 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.074 local terms energy: -90.156829 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -27.717 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: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -289.588092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.588092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.737468 (E_RNA) where: Base-Base interactions energy: -196.500 where: short stacking energy: -84.624 Base-Backbone interact. energy: -0.004 local terms energy: -93.232994 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -14.223 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -292.004859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.004859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.168120 (E_RNA) where: Base-Base interactions energy: -197.025 where: short stacking energy: -86.852 Base-Backbone interact. energy: 0.020 local terms energy: -95.163728 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -280.470262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.470262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.673500 (E_RNA) where: Base-Base interactions energy: -193.866 where: short stacking energy: -81.413 Base-Backbone interact. energy: -0.173 local terms energy: -86.634420 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -282.291141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.291141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.331779 (E_RNA) where: Base-Base interactions energy: -185.278 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.001 local terms energy: -97.052896 where: bonds (distance) C4'-P energy: -16.669 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -26.896 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: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -280.370327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.370327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.601006 (E_RNA) where: Base-Base interactions energy: -190.143 where: short stacking energy: -80.747 Base-Backbone interact. energy: -0.268 local terms energy: -90.190808 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -278.908702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.908702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.960947 (E_RNA) where: Base-Base interactions energy: -199.694 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.042 local terms energy: -79.224453 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -23.765 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: 207 Temperature: 1.300000 Total energy: -258.054814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.054814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.170497 (E_RNA) where: Base-Base interactions energy: -178.302 where: short stacking energy: -75.515 Base-Backbone interact. energy: -0.302 local terms energy: -79.566338 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -257.227084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.227084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.531651 (E_RNA) where: Base-Base interactions energy: -184.278 where: short stacking energy: -84.655 Base-Backbone interact. energy: -0.027 local terms energy: -73.226880 where: bonds (distance) C4'-P energy: -12.429 bonds (distance) P-C4' energy: -4.796 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -22.915 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -304.609505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.772592 (E_RNA) where: Base-Base interactions energy: -206.025 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.034 local terms energy: -98.713453 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -301.620528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.620528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.756077 (E_RNA) where: Base-Base interactions energy: -209.204 where: short stacking energy: -92.981 Base-Backbone interact. energy: -0.141 local terms energy: -92.410637 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -299.776641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.776641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.063679 (E_RNA) where: Base-Base interactions energy: -211.467 where: short stacking energy: -91.138 Base-Backbone interact. energy: -0.389 local terms energy: -88.208351 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -6.209 tors. eta vs tors. theta energy: -28.017 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: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -287.128693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.128693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.349199 (E_RNA) where: Base-Base interactions energy: -205.211 where: short stacking energy: -86.963 Base-Backbone interact. energy: -0.460 local terms energy: -81.677426 where: bonds (distance) C4'-P energy: -11.518 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -288.524498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.524498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.996154 (E_RNA) where: Base-Base interactions energy: -191.722 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.980 local terms energy: -96.294360 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -29.218 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: 6, replica: 9 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -283.748318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.748318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.933192 (E_RNA) where: Base-Base interactions energy: -198.812 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.030 local terms energy: -85.091865 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -3.097 tors. eta vs tors. theta energy: -28.544 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: 2 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -278.974589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.974589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.181780 (E_RNA) where: Base-Base interactions energy: -192.748 where: short stacking energy: -85.253 Base-Backbone interact. energy: -0.090 local terms energy: -86.343390 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -27.390 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: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -267.234855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.234855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.317193 (E_RNA) where: Base-Base interactions energy: -187.839 where: short stacking energy: -77.896 Base-Backbone interact. energy: -0.316 local terms energy: -79.162306 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -269.479576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.479576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.873477 (E_RNA) where: Base-Base interactions energy: -184.420 where: short stacking energy: -83.170 Base-Backbone interact. energy: -0.090 local terms energy: -85.364279 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -26.080 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -260.964710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.964710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.329262 (E_RNA) where: Base-Base interactions energy: -176.897 where: short stacking energy: -72.767 Base-Backbone interact. energy: -0.002 local terms energy: -84.430307 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -21.170 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -303.029088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.029088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.451943 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -86.256 Base-Backbone interact. energy: -0.000 local terms energy: -97.792054 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -26.992 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: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -296.944647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.944647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.220749 (E_RNA) where: Base-Base interactions energy: -210.477 where: short stacking energy: -90.747 Base-Backbone interact. energy: -0.002 local terms energy: -86.741941 where: bonds (distance) C4'-P energy: -8.834 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -28.769 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: 1 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -294.822299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.822299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.907940 (E_RNA) where: Base-Base interactions energy: -204.091 where: short stacking energy: -87.125 Base-Backbone interact. energy: -0.056 local terms energy: -90.760922 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -28.438 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: 209 Temperature: 1.050000 Total energy: -295.145167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.145167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.478942 (E_RNA) where: Base-Base interactions energy: -199.142 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.197 local terms energy: -96.139136 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -25.568 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -282.026586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.026586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.026586 (E_RNA) where: Base-Base interactions energy: -191.144 where: short stacking energy: -80.694 Base-Backbone interact. energy: -0.099 local terms energy: -90.783909 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -282.135944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.135944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.274743 (E_RNA) where: Base-Base interactions energy: -197.126 where: short stacking energy: -84.042 Base-Backbone interact. energy: -0.112 local terms energy: -85.037065 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -22.851 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -277.701415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.701415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.078682 (E_RNA) where: Base-Base interactions energy: -198.880 where: short stacking energy: -85.869 Base-Backbone interact. energy: -0.070 local terms energy: -79.128174 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -281.936996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.936996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.103645 (E_RNA) where: Base-Base interactions energy: -189.734 where: short stacking energy: -78.947 Base-Backbone interact. energy: -0.019 local terms energy: -92.350904 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -11.695 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -14.684 tors. eta vs tors. theta energy: -24.952 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: 209 Temperature: 1.300000 Total energy: -267.285380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.285380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.429401 (E_RNA) where: Base-Base interactions energy: -180.863 where: short stacking energy: -73.181 Base-Backbone interact. energy: -0.183 local terms energy: -86.383629 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -13.361 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -26.531 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -254.865897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.865897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.279797 (E_RNA) where: Base-Base interactions energy: -169.773 where: short stacking energy: -71.770 Base-Backbone interact. energy: -0.832 local terms energy: -84.674687 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -299.664084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.664084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.739263 (E_RNA) where: Base-Base interactions energy: -200.254 where: short stacking energy: -85.572 Base-Backbone interact. energy: -0.010 local terms energy: -99.475070 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -14.368 tors. eta vs tors. theta energy: -27.017 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -299.835324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.835324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.943779 (E_RNA) where: Base-Base interactions energy: -207.976 where: short stacking energy: -85.687 Base-Backbone interact. energy: -0.002 local terms energy: -91.965590 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -27.928 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: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -296.843334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.843334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.172483 (E_RNA) where: Base-Base interactions energy: -203.083 where: short stacking energy: -91.415 Base-Backbone interact. energy: 0.286 local terms energy: -94.374921 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -294.670721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.670721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.957452 (E_RNA) where: Base-Base interactions energy: -201.857 where: short stacking energy: -91.843 Base-Backbone interact. energy: -0.121 local terms energy: -92.979784 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -285.587888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.587888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.731759 (E_RNA) where: Base-Base interactions energy: -192.879 where: short stacking energy: -80.441 Base-Backbone interact. energy: -0.105 local terms energy: -92.748253 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -284.622355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.622355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.812816 (E_RNA) where: Base-Base interactions energy: -199.635 where: short stacking energy: -85.442 Base-Backbone interact. energy: -0.002 local terms energy: -85.176105 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -283.567686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.567686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.700493 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.405 local terms energy: -81.510298 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -271.318638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.318638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.733689 (E_RNA) where: Base-Base interactions energy: -184.719 where: short stacking energy: -76.414 Base-Backbone interact. energy: 0.679 local terms energy: -87.692749 where: bonds (distance) C4'-P energy: -10.589 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -265.424428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.424428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.865467 (E_RNA) where: Base-Base interactions energy: -191.048 where: short stacking energy: -75.351 Base-Backbone interact. energy: -0.242 local terms energy: -74.575570 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -10.301 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -21.493 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -277.166251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.166251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.211263 (E_RNA) where: Base-Base interactions energy: -188.844 where: short stacking energy: -85.087 Base-Backbone interact. energy: -0.054 local terms energy: -89.313492 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -13.396 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -24.988 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -301.931508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.931508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.989611 (E_RNA) where: Base-Base interactions energy: -203.330 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.011 local terms energy: -98.648275 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -24.354 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -296.097479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.097479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.289197 (E_RNA) where: Base-Base interactions energy: -200.220 where: short stacking energy: -88.463 Base-Backbone interact. energy: -0.001 local terms energy: -96.068029 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -23.402 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -290.156837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.156837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.205609 (E_RNA) where: Base-Base interactions energy: -201.846 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.293 local terms energy: -88.067051 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -20.947 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -27.086 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: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -295.309363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.309363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.486525 (E_RNA) where: Base-Base interactions energy: -197.855 where: short stacking energy: -82.950 Base-Backbone interact. energy: -0.581 local terms energy: -97.050423 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -25.147 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: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -284.145693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.145693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.241924 (E_RNA) where: Base-Base interactions energy: -194.642 where: short stacking energy: -80.970 Base-Backbone interact. energy: -0.073 local terms energy: -89.526771 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -24.384 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -290.219610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.219610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.474597 (E_RNA) where: Base-Base interactions energy: -198.497 where: short stacking energy: -86.249 Base-Backbone interact. energy: -0.002 local terms energy: -91.975518 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -14.673 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -278.306709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.306709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.414288 (E_RNA) where: Base-Base interactions energy: -194.465 where: short stacking energy: -80.995 Base-Backbone interact. energy: -0.004 local terms energy: -83.945079 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -22.097 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: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -274.857082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.857082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.869732 (E_RNA) where: Base-Base interactions energy: -189.827 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.824 local terms energy: -84.218248 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -25.624 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: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -265.557466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.557466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.048293 (E_RNA) where: Base-Base interactions energy: -197.225 where: short stacking energy: -80.881 Base-Backbone interact. energy: 0.158 local terms energy: -68.981625 where: bonds (distance) C4'-P energy: -8.296 bonds (distance) P-C4' energy: -12.304 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -20.435 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -265.454934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.454934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.615124 (E_RNA) where: Base-Base interactions energy: -181.718 where: short stacking energy: -74.035 Base-Backbone interact. energy: -0.074 local terms energy: -83.823282 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -23.941 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: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -307.102800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.102800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.254300 (E_RNA) where: Base-Base interactions energy: -208.754 where: short stacking energy: -90.547 Base-Backbone interact. energy: -0.001 local terms energy: -98.499075 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -27.436 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: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -300.942192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.942192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.128674 (E_RNA) where: Base-Base interactions energy: -206.733 where: short stacking energy: -89.474 Base-Backbone interact. energy: -0.003 local terms energy: -94.393146 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -28.014 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: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -293.793274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.793274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.819689 (E_RNA) where: Base-Base interactions energy: -204.653 where: short stacking energy: -84.683 Base-Backbone interact. energy: 0.066 local terms energy: -89.232194 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -26.055 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: 5 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -287.538111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.538111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.563937 (E_RNA) where: Base-Base interactions energy: -196.634 where: short stacking energy: -83.796 Base-Backbone interact. energy: -0.075 local terms energy: -90.855148 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -28.025 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: 212 Temperature: 1.100000 Total energy: -285.842884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.842884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.044635 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -87.737 Base-Backbone interact. energy: -0.001 local terms energy: -85.246872 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -26.167 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -274.273626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.273626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.388183 (E_RNA) where: Base-Base interactions energy: -185.793 where: short stacking energy: -79.304 Base-Backbone interact. energy: -0.285 local terms energy: -88.309951 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -24.016 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: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -273.037930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.037930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.102985 (E_RNA) where: Base-Base interactions energy: -185.278 where: short stacking energy: -83.715 Base-Backbone interact. energy: -0.019 local terms energy: -87.805558 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: -25.040 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -275.684947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.684947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.009349 (E_RNA) where: Base-Base interactions energy: -190.866 where: short stacking energy: -83.742 Base-Backbone interact. energy: -0.679 local terms energy: -84.464062 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -266.054211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.054211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.560111 (E_RNA) where: Base-Base interactions energy: -191.606 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.316 local terms energy: -74.638579 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -11.928 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -5.224 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -274.173923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.173923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.327067 (E_RNA) where: Base-Base interactions energy: -195.503 where: short stacking energy: -85.103 Base-Backbone interact. energy: -0.262 local terms energy: -78.562609 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -25.996 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: 213 Temperature: 0.900000 Total energy: -304.855469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.855469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.160483 (E_RNA) where: Base-Base interactions energy: -208.850 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.278 local terms energy: -96.032438 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -306.751874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.751874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.809320 (E_RNA) where: Base-Base interactions energy: -213.125 where: short stacking energy: -93.355 Base-Backbone interact. energy: -0.003 local terms energy: -93.681111 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -28.317 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: 1 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -288.008575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.008575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.085778 (E_RNA) where: Base-Base interactions energy: -197.037 where: short stacking energy: -82.117 Base-Backbone interact. energy: -0.003 local terms energy: -91.046189 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -24.035 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: 5 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -297.758370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.758370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.111800 (E_RNA) where: Base-Base interactions energy: -196.140 where: short stacking energy: -83.078 Base-Backbone interact. energy: -0.003 local terms energy: -101.968815 where: bonds (distance) C4'-P energy: -17.297 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -26.332 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: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -288.211681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.211681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.717680 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -88.850 Base-Backbone interact. energy: -0.220 local terms energy: -87.721825 where: bonds (distance) C4'-P energy: -12.363 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -29.020 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: 213 Temperature: 1.150000 Total energy: -282.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.635270 (E_RNA) where: Base-Base interactions energy: -193.395 where: short stacking energy: -79.613 Base-Backbone interact. energy: 0.372 local terms energy: -89.612819 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -275.429001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.429001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.842482 (E_RNA) where: Base-Base interactions energy: -189.857 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.095 local terms energy: -85.890566 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -25.100 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -270.401987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.401987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.703428 (E_RNA) where: Base-Base interactions energy: -190.102 where: short stacking energy: -76.041 Base-Backbone interact. energy: -0.055 local terms energy: -80.546678 where: bonds (distance) C4'-P energy: -14.581 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -278.118531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.118531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.332238 (E_RNA) where: Base-Base interactions energy: -193.876 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.012 local terms energy: -84.444448 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -268.347725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.347725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.076008 (E_RNA) where: Base-Base interactions energy: -187.717 where: short stacking energy: -80.089 Base-Backbone interact. energy: -0.112 local terms energy: -81.247559 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -25.409 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -302.610543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.610543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.667170 (E_RNA) where: Base-Base interactions energy: -203.896 where: short stacking energy: -85.765 Base-Backbone interact. energy: 1.964 local terms energy: -100.735554 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -23.636 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -300.981114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.981114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.185556 (E_RNA) where: Base-Base interactions energy: -205.283 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.001 local terms energy: -95.901815 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -27.436 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -293.088367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.088367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.122843 (E_RNA) where: Base-Base interactions energy: -201.177 where: short stacking energy: -82.494 Base-Backbone interact. energy: -0.736 local terms energy: -91.209747 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -27.781 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: 5 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -287.243322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.243322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.639205 (E_RNA) where: Base-Base interactions energy: -193.557 where: short stacking energy: -83.106 Base-Backbone interact. energy: 0.458 local terms energy: -94.539730 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -24.344 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: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -290.458288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.458288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.788322 (E_RNA) where: Base-Base interactions energy: -201.252 where: short stacking energy: -87.292 Base-Backbone interact. energy: -0.002 local terms energy: -89.534292 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -28.147 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -287.393925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.393925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.562815 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -86.118 Base-Backbone interact. energy: 0.179 local terms energy: -86.193798 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -26.820 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: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -269.545363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.545363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.578603 (E_RNA) where: Base-Base interactions energy: -193.148 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.022 local terms energy: -76.408976 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -9.957 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -22.518 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: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -273.768274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.768274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.122112 (E_RNA) where: Base-Base interactions energy: -181.820 where: short stacking energy: -80.114 Base-Backbone interact. energy: -0.592 local terms energy: -91.710557 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -25.707 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -260.136480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.136480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.161595 (E_RNA) where: Base-Base interactions energy: -180.953 where: short stacking energy: -80.524 Base-Backbone interact. energy: 0.117 local terms energy: -79.326076 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -266.774758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.774758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.327437 (E_RNA) where: Base-Base interactions energy: -180.551 where: short stacking energy: -78.113 Base-Backbone interact. energy: -0.005 local terms energy: -86.770488 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -25.091 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: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -304.630838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.630838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.830948 (E_RNA) where: Base-Base interactions energy: -209.024 where: short stacking energy: -95.543 Base-Backbone interact. energy: -0.016 local terms energy: -95.790149 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -21.192 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -25.427 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -300.984300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.984300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.159950 (E_RNA) where: Base-Base interactions energy: -206.838 where: short stacking energy: -86.502 Base-Backbone interact. energy: -0.006 local terms energy: -94.315253 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -26.609 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -291.799195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.799195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.133666 (E_RNA) where: Base-Base interactions energy: -200.055 where: short stacking energy: -84.811 Base-Backbone interact. energy: -0.187 local terms energy: -91.891775 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -286.374892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.374892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.408181 (E_RNA) where: Base-Base interactions energy: -198.154 where: short stacking energy: -85.369 Base-Backbone interact. energy: -0.536 local terms energy: -87.717307 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -25.133 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: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -295.357322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.357322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.357322 (E_RNA) where: Base-Base interactions energy: -207.217 where: short stacking energy: -86.547 Base-Backbone interact. energy: -0.068 local terms energy: -88.072388 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.156 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -26.669 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: 215 Temperature: 1.150000 Total energy: -293.467647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.467647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.492056 (E_RNA) where: Base-Base interactions energy: -200.917 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.103 local terms energy: -92.472282 where: bonds (distance) C4'-P energy: -15.915 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -28.199 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: 6 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -271.398333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.398333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.537013 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -76.000 Base-Backbone interact. energy: -0.052 local terms energy: -76.163527 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -5.747 tors. eta vs tors. theta energy: -24.825 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: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -280.247902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.247902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.254335 (E_RNA) where: Base-Base interactions energy: -188.678 where: short stacking energy: -77.374 Base-Backbone interact. energy: -0.023 local terms energy: -91.552963 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -16.498 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -23.871 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: 9, replica: 2 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -264.544184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.544184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.887441 (E_RNA) where: Base-Base interactions energy: -174.865 where: short stacking energy: -71.686 Base-Backbone interact. energy: -0.724 local terms energy: -89.298172 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -257.632584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.632584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.732288 (E_RNA) where: Base-Base interactions energy: -184.724 where: short stacking energy: -76.783 Base-Backbone interact. energy: -0.000 local terms energy: -73.008345 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -9.032 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -25.497 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -299.014656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.014656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.079854 (E_RNA) where: Base-Base interactions energy: -205.838 where: short stacking energy: -90.230 Base-Backbone interact. energy: -0.017 local terms energy: -93.224715 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -296.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.225980 (E_RNA) where: Base-Base interactions energy: -197.530 where: short stacking energy: -85.716 Base-Backbone interact. energy: -0.177 local terms energy: -98.519433 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -26.554 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: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -297.236403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.236403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.319242 (E_RNA) where: Base-Base interactions energy: -199.303 where: short stacking energy: -89.144 Base-Backbone interact. energy: -0.000 local terms energy: -98.015821 where: bonds (distance) C4'-P energy: -15.579 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -27.464 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: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -294.617860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.617860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.705102 (E_RNA) where: Base-Base interactions energy: -204.042 where: short stacking energy: -88.450 Base-Backbone interact. energy: -0.001 local terms energy: -90.662142 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -28.054 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: 216 Temperature: 1.100000 Total energy: -284.321192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.321192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.423080 (E_RNA) where: Base-Base interactions energy: -196.579 where: short stacking energy: -76.195 Base-Backbone interact. energy: -0.731 local terms energy: -87.113351 where: bonds (distance) C4'-P energy: -16.895 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -27.170 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: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -283.915358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.915358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.958012 (E_RNA) where: Base-Base interactions energy: -197.224 where: short stacking energy: -89.319 Base-Backbone interact. energy: 0.187 local terms energy: -86.921306 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -23.301 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -280.983965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.983965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.169873 (E_RNA) where: Base-Base interactions energy: -188.974 where: short stacking energy: -74.298 Base-Backbone interact. energy: -0.183 local terms energy: -92.012918 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -25.341 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: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -263.763425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.763425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.104242 (E_RNA) where: Base-Base interactions energy: -186.898 where: short stacking energy: -79.730 Base-Backbone interact. energy: -0.094 local terms energy: -77.112517 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -8.884 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -265.954463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.954463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.992909 (E_RNA) where: Base-Base interactions energy: -182.690 where: short stacking energy: -73.701 Base-Backbone interact. energy: -0.040 local terms energy: -83.263233 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -25.514 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -263.735090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.735090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.897371 (E_RNA) where: Base-Base interactions energy: -183.550 where: short stacking energy: -74.288 Base-Backbone interact. energy: -0.001 local terms energy: -80.346718 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -22.688 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -308.039039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.039039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.170209 (E_RNA) where: Base-Base interactions energy: -209.795 where: short stacking energy: -93.208 Base-Backbone interact. energy: -0.139 local terms energy: -98.236191 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -294.214533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.214533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.691828 (E_RNA) where: Base-Base interactions energy: -197.987 where: short stacking energy: -83.551 Base-Backbone interact. energy: -0.127 local terms energy: -96.577718 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -25.313 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -296.868930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.868930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.096048 (E_RNA) where: Base-Base interactions energy: -196.617 where: short stacking energy: -84.882 Base-Backbone interact. energy: -0.006 local terms energy: -100.472676 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -29.076 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: 217 Temperature: 1.050000 Total energy: -288.758902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.758902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.840445 (E_RNA) where: Base-Base interactions energy: -194.758 where: short stacking energy: -78.739 Base-Backbone interact. energy: -0.001 local terms energy: -94.082055 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -26.375 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: 217 Temperature: 1.100000 Total energy: -291.953643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.953643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.987585 (E_RNA) where: Base-Base interactions energy: -196.661 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.000 local terms energy: -95.326435 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -278.151043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.151043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.152271 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -79.674 Base-Backbone interact. energy: -0.001 local terms energy: -85.008048 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -27.292 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -280.899198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.899198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.100217 (E_RNA) where: Base-Base interactions energy: -192.390 where: short stacking energy: -80.312 Base-Backbone interact. energy: -0.081 local terms energy: -88.629170 where: bonds (distance) C4'-P energy: -12.611 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -253.354325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.354325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.650025 (E_RNA) where: Base-Base interactions energy: -174.117 where: short stacking energy: -65.352 Base-Backbone interact. energy: 0.262 local terms energy: -79.794828 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -22.463 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: 9 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -272.944446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.944446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.238123 (E_RNA) where: Base-Base interactions energy: -189.097 where: short stacking energy: -80.211 Base-Backbone interact. energy: -0.002 local terms energy: -84.139753 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -25.367 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -258.867225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.867225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.113463 (E_RNA) where: Base-Base interactions energy: -189.907 where: short stacking energy: -83.385 Base-Backbone interact. energy: -0.234 local terms energy: -68.973210 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -10.264 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -4.155 tors. eta vs tors. theta energy: -25.887 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: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -299.652542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.652542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.664563 (E_RNA) where: Base-Base interactions energy: -207.802 where: short stacking energy: -92.243 Base-Backbone interact. energy: -0.007 local terms energy: -91.855820 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -18.554 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -25.281 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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -293.836954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.836954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.873681 (E_RNA) where: Base-Base interactions energy: -202.250 where: short stacking energy: -83.590 Base-Backbone interact. energy: -0.048 local terms energy: -91.575707 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -23.298 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: 218 Temperature: 1.000000 Total energy: -295.777372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.777372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.818571 (E_RNA) where: Base-Base interactions energy: -205.623 where: short stacking energy: -89.130 Base-Backbone interact. energy: -0.216 local terms energy: -89.980214 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -26.931 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: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -293.910261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.910261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.994663 (E_RNA) where: Base-Base interactions energy: -198.262 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.001 local terms energy: -95.731036 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -27.648 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: 218 Temperature: 1.100000 Total energy: -285.042502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.042502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.283268 (E_RNA) where: Base-Base interactions energy: -193.027 where: short stacking energy: -81.917 Base-Backbone interact. energy: -0.044 local terms energy: -92.212300 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -27.081 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -285.575031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.575031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.902993 (E_RNA) where: Base-Base interactions energy: -199.379 where: short stacking energy: -84.528 Base-Backbone interact. energy: -0.002 local terms energy: -86.522106 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -283.180038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.180038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.358432 (E_RNA) where: Base-Base interactions energy: -195.793 where: short stacking energy: -80.371 Base-Backbone interact. energy: -0.139 local terms energy: -87.426195 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -24.387 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -272.893181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.893181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.086799 (E_RNA) where: Base-Base interactions energy: -179.233 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.008 local terms energy: -93.845828 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -26.567 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: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -254.147955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.147955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.307960 (E_RNA) where: Base-Base interactions energy: -174.739 where: short stacking energy: -68.532 Base-Backbone interact. energy: -0.008 local terms energy: -79.560955 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -6.551 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -210.704128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.704128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453455 (E_RNA) where: Base-Base interactions energy: -140.841 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.749 local terms energy: -73.863388 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -13.663 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -305.326571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.326571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.521466 (E_RNA) where: Base-Base interactions energy: -203.640 where: short stacking energy: -89.336 Base-Backbone interact. energy: -0.009 local terms energy: -101.873022 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -29.417 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: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -299.082793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.082793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.281489 (E_RNA) where: Base-Base interactions energy: -204.102 where: short stacking energy: -87.411 Base-Backbone interact. energy: -0.126 local terms energy: -95.053892 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -27.203 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: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -289.109286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.109286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.247213 (E_RNA) where: Base-Base interactions energy: -196.138 where: short stacking energy: -79.754 Base-Backbone interact. energy: -0.098 local terms energy: -93.010947 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -24.624 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: 219 Temperature: 1.050000 Total energy: -293.217346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.217346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.341182 (E_RNA) where: Base-Base interactions energy: -207.451 where: short stacking energy: -92.247 Base-Backbone interact. energy: -0.001 local terms energy: -85.889224 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -282.672469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.672469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.931790 (E_RNA) where: Base-Base interactions energy: -191.225 where: short stacking energy: -84.848 Base-Backbone interact. energy: 0.721 local terms energy: -92.428472 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -280.686057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.686057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.960641 (E_RNA) where: Base-Base interactions energy: -194.410 where: short stacking energy: -83.702 Base-Backbone interact. energy: -0.019 local terms energy: -86.531603 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -288.892954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.892954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.972055 (E_RNA) where: Base-Base interactions energy: -195.019 where: short stacking energy: -81.133 Base-Backbone interact. energy: -0.254 local terms energy: -93.699143 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -24.039 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: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -280.646217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.646217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.745302 (E_RNA) where: Base-Base interactions energy: -187.210 where: short stacking energy: -80.923 Base-Backbone interact. energy: -0.099 local terms energy: -93.436142 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -259.867786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.867786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.107928 (E_RNA) where: Base-Base interactions energy: -181.375 where: short stacking energy: -81.747 Base-Backbone interact. energy: -0.003 local terms energy: -78.730667 where: bonds (distance) C4'-P energy: -16.565 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -5.211 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -228.862422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.862422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.459666 (E_RNA) where: Base-Base interactions energy: -162.796 where: short stacking energy: -66.554 Base-Backbone interact. energy: 0.619 local terms energy: -67.282464 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -5.084 tors. eta vs tors. theta energy: -14.981 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -302.279345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.279345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.386676 (E_RNA) where: Base-Base interactions energy: -209.677 where: short stacking energy: -93.839 Base-Backbone interact. energy: -0.126 local terms energy: -92.584339 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -299.291040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.291040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.435547 (E_RNA) where: Base-Base interactions energy: -203.315 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.009 local terms energy: -96.112082 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -18.075 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -294.380232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.380232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.535850 (E_RNA) where: Base-Base interactions energy: -204.506 where: short stacking energy: -85.327 Base-Backbone interact. energy: -0.001 local terms energy: -90.028789 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -288.963463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.963463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.075217 (E_RNA) where: Base-Base interactions energy: -197.952 where: short stacking energy: -85.081 Base-Backbone interact. energy: -0.073 local terms energy: -91.050829 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -27.107 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: 220 Temperature: 1.100000 Total energy: -288.500697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.500697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.811915 (E_RNA) where: Base-Base interactions energy: -198.937 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.074 local terms energy: -89.800811 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -18.469 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -27.070 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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -283.238913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.238913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.341935 (E_RNA) where: Base-Base interactions energy: -198.796 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.003 local terms energy: -84.543867 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -27.608 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -273.797597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.797597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.957258 (E_RNA) where: Base-Base interactions energy: -190.786 where: short stacking energy: -78.963 Base-Backbone interact. energy: 0.609 local terms energy: -83.780860 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -22.052 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: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -267.043769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.043769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.525716 (E_RNA) where: Base-Base interactions energy: -186.554 where: short stacking energy: -80.825 Base-Backbone interact. energy: 0.186 local terms energy: -81.157931 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -10.938 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -257.587717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.587717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.199575 (E_RNA) where: Base-Base interactions energy: -181.868 where: short stacking energy: -79.897 Base-Backbone interact. energy: -0.007 local terms energy: -76.324820 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -10.029 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -229.010671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.010671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.172172 (E_RNA) where: Base-Base interactions energy: -156.424 where: short stacking energy: -64.644 Base-Backbone interact. energy: -0.013 local terms energy: -73.735164 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -11.378 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -305.408425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.408425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.474324 (E_RNA) where: Base-Base interactions energy: -212.436 where: short stacking energy: -91.254 Base-Backbone interact. energy: -0.761 local terms energy: -92.277074 where: bonds (distance) C4'-P energy: -14.064 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -27.438 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: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -295.511596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.511596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.615515 (E_RNA) where: Base-Base interactions energy: -212.767 where: short stacking energy: -93.070 Base-Backbone interact. energy: -0.004 local terms energy: -82.844130 where: bonds (distance) C4'-P energy: -12.287 bonds (distance) P-C4' energy: -14.864 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -24.863 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: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -292.508874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.508874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.513753 (E_RNA) where: Base-Base interactions energy: -198.936 where: short stacking energy: -88.576 Base-Backbone interact. energy: -0.001 local terms energy: -93.576454 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -26.269 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: 221 Temperature: 1.050000 Total energy: -293.173440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.173440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.491920 (E_RNA) where: Base-Base interactions energy: -202.303 where: short stacking energy: -89.749 Base-Backbone interact. energy: -0.043 local terms energy: -91.145639 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -283.145233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.145233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.309225 (E_RNA) where: Base-Base interactions energy: -193.437 where: short stacking energy: -83.814 Base-Backbone interact. energy: -0.113 local terms energy: -89.759111 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -27.187 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -283.573174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.573174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.628834 (E_RNA) where: Base-Base interactions energy: -189.355 where: short stacking energy: -79.406 Base-Backbone interact. energy: -0.170 local terms energy: -94.103970 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -25.631 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: 221 Temperature: 1.200000 Total energy: -274.202299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.202299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.529182 (E_RNA) where: Base-Base interactions energy: -187.001 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.017 local terms energy: -87.511230 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -25.794 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: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -267.738853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.738853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.936056 (E_RNA) where: Base-Base interactions energy: -180.436 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.006 local terms energy: -87.493375 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -264.767839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.767839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.848169 (E_RNA) where: Base-Base interactions energy: -189.423 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.079 local terms energy: -75.346230 where: bonds (distance) C4'-P energy: -6.600 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -26.800 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: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -259.874850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.874850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.059567 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -76.894 Base-Backbone interact. energy: -0.035 local terms energy: -78.379284 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -22.335 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: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -300.723384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.723384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.826422 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -88.125 Base-Backbone interact. energy: -0.003 local terms energy: -95.862749 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -26.316 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: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -294.174424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.174424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.264627 (E_RNA) where: Base-Base interactions energy: -205.687 where: short stacking energy: -90.856 Base-Backbone interact. energy: -0.001 local terms energy: -88.576146 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -298.086135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.086135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.152494 (E_RNA) where: Base-Base interactions energy: -211.612 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.002 local terms energy: -86.539076 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -24.857 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: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -293.391619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.391619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.545749 (E_RNA) where: Base-Base interactions energy: -201.276 where: short stacking energy: -84.096 Base-Backbone interact. energy: 0.234 local terms energy: -92.503190 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -13.929 tors. eta vs tors. theta energy: -27.379 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -288.964938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.964938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.020257 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.001 local terms energy: -88.703422 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -25.386 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: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -278.628761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.628761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.879015 (E_RNA) where: Base-Base interactions energy: -197.655 where: short stacking energy: -90.709 Base-Backbone interact. energy: -0.014 local terms energy: -81.210234 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -25.488 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -277.011350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.011350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.082512 (E_RNA) where: Base-Base interactions energy: -182.668 where: short stacking energy: -77.781 Base-Backbone interact. energy: -0.488 local terms energy: -93.925858 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -280.888833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.888833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.104240 (E_RNA) where: Base-Base interactions energy: -199.369 where: short stacking energy: -88.150 Base-Backbone interact. energy: -0.081 local terms energy: -81.654493 where: bonds (distance) C4'-P energy: -10.417 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -9.224 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -278.249609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.249609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.272759 (E_RNA) where: Base-Base interactions energy: -188.111 where: short stacking energy: -81.273 Base-Backbone interact. energy: -0.240 local terms energy: -89.921506 where: bonds (distance) C4'-P energy: -10.432 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -25.592 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: 222 Temperature: 1.350000 Total energy: -262.265526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.265526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.445514 (E_RNA) where: Base-Base interactions energy: -181.890 where: short stacking energy: -73.287 Base-Backbone interact. energy: -0.003 local terms energy: -80.552154 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -304.242611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.242611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.494854 (E_RNA) where: Base-Base interactions energy: -211.173 where: short stacking energy: -90.369 Base-Backbone interact. energy: -0.002 local terms energy: -93.319251 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -26.591 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: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -299.526938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.526938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.914441 (E_RNA) where: Base-Base interactions energy: -208.523 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.001 local terms energy: -91.390382 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -29.150 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: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -291.363642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.363642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.555149 (E_RNA) where: Base-Base interactions energy: -207.342 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.041 local terms energy: -84.172216 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -24.863 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: 6 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -291.845448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.845448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.063249 (E_RNA) where: Base-Base interactions energy: -199.858 where: short stacking energy: -88.844 Base-Backbone interact. energy: -0.035 local terms energy: -92.169942 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -27.976 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: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -283.687282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.687282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.125259 (E_RNA) where: Base-Base interactions energy: -191.602 where: short stacking energy: -79.478 Base-Backbone interact. energy: -0.006 local terms energy: -92.516980 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -280.779373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.779373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.785114 (E_RNA) where: Base-Base interactions energy: -195.406 where: short stacking energy: -82.584 Base-Backbone interact. energy: -0.020 local terms energy: -85.358881 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -5.110 tors. eta vs tors. theta energy: -25.567 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: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -280.901664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.901664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.983083 (E_RNA) where: Base-Base interactions energy: -185.665 where: short stacking energy: -81.868 Base-Backbone interact. energy: -0.101 local terms energy: -95.217504 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -19.233 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -26.601 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: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -270.926014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.926014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.146840 (E_RNA) where: Base-Base interactions energy: -188.870 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.067 local terms energy: -82.209550 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -267.602366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.602366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.693780 (E_RNA) where: Base-Base interactions energy: -183.408 where: short stacking energy: -76.596 Base-Backbone interact. energy: -0.006 local terms energy: -84.278996 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -25.121 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: 223 Temperature: 1.350000 Total energy: -264.139532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.139532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.387977 (E_RNA) where: Base-Base interactions energy: -178.286 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.052 local terms energy: -86.049996 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -293.375338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.375338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.488766 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -85.137 Base-Backbone interact. energy: 0.147 local terms energy: -92.983390 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -297.804165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.804165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.054075 (E_RNA) where: Base-Base interactions energy: -199.315 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.004 local terms energy: -98.735277 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -299.677975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.677975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.677975 (E_RNA) where: Base-Base interactions energy: -209.048 where: short stacking energy: -84.281 Base-Backbone interact. energy: -0.000 local terms energy: -90.629918 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -289.004923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.004923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.297927 (E_RNA) where: Base-Base interactions energy: -202.005 where: short stacking energy: -86.354 Base-Backbone interact. energy: 0.317 local terms energy: -87.610618 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -22.819 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -288.007323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.007323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.020823 (E_RNA) where: Base-Base interactions energy: -191.021 where: short stacking energy: -78.967 Base-Backbone interact. energy: -0.036 local terms energy: -96.963081 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -24.573 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -279.108196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.108196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585703 (E_RNA) where: Base-Base interactions energy: -186.871 where: short stacking energy: -77.727 Base-Backbone interact. energy: -0.229 local terms energy: -92.485141 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -27.041 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: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -277.879794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.879794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.091385 (E_RNA) where: Base-Base interactions energy: -187.714 where: short stacking energy: -77.993 Base-Backbone interact. energy: -0.319 local terms energy: -90.058591 where: bonds (distance) C4'-P energy: -20.088 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -23.862 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -272.949258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.949258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.063570 (E_RNA) where: Base-Base interactions energy: -193.503 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.079 local terms energy: -79.481840 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -26.757 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: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -267.979013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.979013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.065568 (E_RNA) where: Base-Base interactions energy: -192.273 where: short stacking energy: -84.882 Base-Backbone interact. energy: -0.001 local terms energy: -75.791687 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -228.814553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.814553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.339572 (E_RNA) where: Base-Base interactions energy: -163.993 where: short stacking energy: -65.641 Base-Backbone interact. energy: -0.335 local terms energy: -65.011684 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -15.399 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: 225 Temperature: 0.900000 Total energy: -296.134183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.134183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.337566 (E_RNA) where: Base-Base interactions energy: -204.315 where: short stacking energy: -84.596 Base-Backbone interact. energy: -0.003 local terms energy: -92.018886 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -23.718 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: 6 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -303.850034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.850034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.929505 (E_RNA) where: Base-Base interactions energy: -207.253 where: short stacking energy: -88.908 Base-Backbone interact. energy: -0.191 local terms energy: -96.485574 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -28.441 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: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -294.288947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.288947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.341839 (E_RNA) where: Base-Base interactions energy: -204.376 where: short stacking energy: -86.710 Base-Backbone interact. energy: -0.010 local terms energy: -89.955987 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -284.554133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.554133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.554133 (E_RNA) where: Base-Base interactions energy: -204.336 where: short stacking energy: -86.290 Base-Backbone interact. energy: 0.066 local terms energy: -80.284262 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -12.445 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -22.724 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: 225 Temperature: 1.100000 Total energy: -284.797890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.797890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.884323 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -77.354 Base-Backbone interact. energy: 0.450 local terms energy: -94.534780 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -25.595 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: 225 Temperature: 1.150000 Total energy: -288.954539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.954539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.272321 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -83.007 Base-Backbone interact. energy: -0.004 local terms energy: -94.797175 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -29.011 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -276.408366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.408366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.742039 (E_RNA) where: Base-Base interactions energy: -193.160 where: short stacking energy: -82.885 Base-Backbone interact. energy: -0.025 local terms energy: -83.557476 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -270.272030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.272030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.462856 (E_RNA) where: Base-Base interactions energy: -183.588 where: short stacking energy: -80.114 Base-Backbone interact. energy: -0.042 local terms energy: -86.832318 where: bonds (distance) C4'-P energy: -12.516 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -24.880 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -252.987175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.987175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.312732 (E_RNA) where: Base-Base interactions energy: -177.664 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.499 local terms energy: -75.149789 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -13.158 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -24.201 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -216.314662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.314662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.062526 (E_RNA) where: Base-Base interactions energy: -145.411 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.636 local terms energy: -71.015834 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -16.840 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -297.928576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.928576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.123544 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -91.379 Base-Backbone interact. energy: -0.087 local terms energy: -96.714481 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -26.741 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: 6 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -296.241215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.241215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.305006 (E_RNA) where: Base-Base interactions energy: -202.811 where: short stacking energy: -84.613 Base-Backbone interact. energy: 0.998 local terms energy: -94.491920 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -24.141 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -295.929003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.929003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.136627 (E_RNA) where: Base-Base interactions energy: -201.820 where: short stacking energy: -85.069 Base-Backbone interact. energy: -0.106 local terms energy: -94.210749 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -286.188487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.188487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.229002 (E_RNA) where: Base-Base interactions energy: -196.270 where: short stacking energy: -84.945 Base-Backbone interact. energy: -0.001 local terms energy: -89.957774 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -290.133456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.133456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.249467 (E_RNA) where: Base-Base interactions energy: -192.213 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.030 local terms energy: -98.005931 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -26.831 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -281.815232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.815232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.021382 (E_RNA) where: Base-Base interactions energy: -190.730 where: short stacking energy: -83.554 Base-Backbone interact. energy: -0.005 local terms energy: -91.286342 where: bonds (distance) C4'-P energy: -16.585 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -24.886 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -282.028267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.028267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.385031 (E_RNA) where: Base-Base interactions energy: -196.511 where: short stacking energy: -87.668 Base-Backbone interact. energy: -0.003 local terms energy: -85.870841 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -14.913 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -24.494 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: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -277.568567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.568567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.768598 (E_RNA) where: Base-Base interactions energy: -186.512 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.123 local terms energy: -91.134013 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -25.306 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -255.892512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.892512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.506035 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -78.142 Base-Backbone interact. energy: -0.026 local terms energy: -81.602411 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -11.493 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -22.827 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: 8 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -263.714777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.714777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.767323 (E_RNA) where: Base-Base interactions energy: -194.966 where: short stacking energy: -82.290 Base-Backbone interact. energy: 0.312 local terms energy: -69.113354 where: bonds (distance) C4'-P energy: -7.302 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -24.593 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: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -297.059460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.059460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.151379 (E_RNA) where: Base-Base interactions energy: -199.437 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.068 local terms energy: -97.646233 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -25.115 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: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -297.118393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.118393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.362363 (E_RNA) where: Base-Base interactions energy: -206.184 where: short stacking energy: -87.253 Base-Backbone interact. energy: 1.383 local terms energy: -92.561600 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -25.946 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: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -289.275455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.275455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.556558 (E_RNA) where: Base-Base interactions energy: -201.890 where: short stacking energy: -83.053 Base-Backbone interact. energy: -0.438 local terms energy: -87.228574 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -295.630499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.630499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.011140 (E_RNA) where: Base-Base interactions energy: -207.014 where: short stacking energy: -89.921 Base-Backbone interact. energy: -0.357 local terms energy: -88.640678 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -284.742132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.742132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.037281 (E_RNA) where: Base-Base interactions energy: -200.243 where: short stacking energy: -86.698 Base-Backbone interact. energy: -0.005 local terms energy: -84.788485 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -285.438686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.438686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.463969 (E_RNA) where: Base-Base interactions energy: -205.923 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.072 local terms energy: -79.469135 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -26.634 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -277.959669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.959669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.242291 (E_RNA) where: Base-Base interactions energy: -186.598 where: short stacking energy: -81.163 Base-Backbone interact. energy: -0.047 local terms energy: -91.597423 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -27.825 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -277.086779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.086779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.492165 (E_RNA) where: Base-Base interactions energy: -179.595 where: short stacking energy: -77.922 Base-Backbone interact. energy: -0.136 local terms energy: -97.760726 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -29.039 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: 227 Temperature: 1.300000 Total energy: -261.114164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.114164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.554950 (E_RNA) where: Base-Base interactions energy: -176.134 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.017 local terms energy: -85.403975 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -27.058 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: 10, replica: 8 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -254.701820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.701820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.808937 (E_RNA) where: Base-Base interactions energy: -179.815 where: short stacking energy: -72.723 Base-Backbone interact. energy: 0.490 local terms energy: -75.484562 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -300.658378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.658378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.860516 (E_RNA) where: Base-Base interactions energy: -208.916 where: short stacking energy: -86.039 Base-Backbone interact. energy: 0.407 local terms energy: -92.351531 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -25.390 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -296.159803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.159803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.254952 (E_RNA) where: Base-Base interactions energy: -210.499 where: short stacking energy: -91.877 Base-Backbone interact. energy: -0.013 local terms energy: -85.742550 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -23.726 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: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -299.752510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.752510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.849242 (E_RNA) where: Base-Base interactions energy: -211.052 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.245 local terms energy: -88.552807 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -27.584 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: 228 Temperature: 1.050000 Total energy: -293.734632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.734632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.869352 (E_RNA) where: Base-Base interactions energy: -201.743 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.003 local terms energy: -92.123613 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -26.109 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: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -286.445481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.445481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.619449 (E_RNA) where: Base-Base interactions energy: -201.423 where: short stacking energy: -85.935 Base-Backbone interact. energy: 0.119 local terms energy: -85.315090 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -24.913 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: 228 Temperature: 1.150000 Total energy: -278.214502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.214502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.232952 (E_RNA) where: Base-Base interactions energy: -189.326 where: short stacking energy: -80.066 Base-Backbone interact. energy: 0.894 local terms energy: -89.801173 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -24.392 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -279.835854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.835854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.310646 (E_RNA) where: Base-Base interactions energy: -189.663 where: short stacking energy: -77.186 Base-Backbone interact. energy: -0.100 local terms energy: -90.547809 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -19.976 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -24.020 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -279.884089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.884089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.119095 (E_RNA) where: Base-Base interactions energy: -194.321 where: short stacking energy: -88.470 Base-Backbone interact. energy: -0.650 local terms energy: -85.148128 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -26.130 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: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -266.003147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.003147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.136322 (E_RNA) where: Base-Base interactions energy: -188.107 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.252 local terms energy: -77.777903 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -237.542447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.542447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.291408 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -65.030 Base-Backbone interact. energy: 1.610 local terms energy: -85.469441 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -24.303 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -302.743623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.743623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.873490 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -85.131 Base-Backbone interact. energy: -0.002 local terms energy: -93.732410 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -27.110 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: 229 Temperature: 0.950000 Total energy: -294.399010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.399010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.464693 (E_RNA) where: Base-Base interactions energy: -211.252 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.003 local terms energy: -83.210091 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -15.543 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -27.100 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: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -292.280639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.280639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.347236 (E_RNA) where: Base-Base interactions energy: -206.124 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.601 local terms energy: -85.622229 where: bonds (distance) C4'-P energy: -12.271 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -25.574 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: 229 Temperature: 1.050000 Total energy: -290.785306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.785306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.793062 (E_RNA) where: Base-Base interactions energy: -201.550 where: short stacking energy: -87.590 Base-Backbone interact. energy: -0.112 local terms energy: -89.130796 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.605 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -25.876 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: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -292.427541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.427541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.574581 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -82.361 Base-Backbone interact. energy: -0.471 local terms energy: -94.590057 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -279.250730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.250730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.544281 (E_RNA) where: Base-Base interactions energy: -191.179 where: short stacking energy: -84.026 Base-Backbone interact. energy: -0.674 local terms energy: -87.691016 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -25.450 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: 229 Temperature: 1.200000 Total energy: -282.976819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.976819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.090011 (E_RNA) where: Base-Base interactions energy: -193.180 where: short stacking energy: -80.984 Base-Backbone interact. energy: -0.448 local terms energy: -89.461593 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -272.895208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.895208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.986795 (E_RNA) where: Base-Base interactions energy: -190.384 where: short stacking energy: -82.699 Base-Backbone interact. energy: -0.112 local terms energy: -82.490973 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -19.160 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -25.573 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -269.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.201940 (E_RNA) where: Base-Base interactions energy: -191.580 where: short stacking energy: -78.463 Base-Backbone interact. energy: -0.007 local terms energy: -77.615140 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -15.240 flat angles C4'-P-C4' energy: -14.735 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -24.229 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -226.157343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.555079 (E_RNA) where: Base-Base interactions energy: -166.417 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.271 local terms energy: -59.867630 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: 6.430 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -297.862736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.862736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.902048 (E_RNA) where: Base-Base interactions energy: -206.096 where: short stacking energy: -92.402 Base-Backbone interact. energy: -0.698 local terms energy: -91.107588 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -28.453 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -300.066222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.066222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.276292 (E_RNA) where: Base-Base interactions energy: -204.595 where: short stacking energy: -94.785 Base-Backbone interact. energy: -0.000 local terms energy: -95.680620 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -28.201 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -293.178994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.178994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.230745 (E_RNA) where: Base-Base interactions energy: -201.735 where: short stacking energy: -80.280 Base-Backbone interact. energy: -0.122 local terms energy: -91.373130 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -25.820 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -289.350538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.350538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.615944 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.001 local terms energy: -94.507092 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -25.113 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: 230 Temperature: 1.100000 Total energy: -282.818400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.818400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.973046 (E_RNA) where: Base-Base interactions energy: -194.679 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.084 local terms energy: -88.210438 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -276.686594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.686594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.719069 (E_RNA) where: Base-Base interactions energy: -187.978 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.000 local terms energy: -88.740204 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -19.242 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -26.342 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: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -280.018180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.018180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.251944 (E_RNA) where: Base-Base interactions energy: -196.333 where: short stacking energy: -84.567 Base-Backbone interact. energy: -0.241 local terms energy: -83.678562 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -26.502 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -268.867083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.867083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.980430 (E_RNA) where: Base-Base interactions energy: -181.911 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.094 local terms energy: -86.975231 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -26.504 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: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -265.373105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.630804 (E_RNA) where: Base-Base interactions energy: -180.628 where: short stacking energy: -80.194 Base-Backbone interact. energy: 1.268 local terms energy: -86.270021 where: bonds (distance) C4'-P energy: -13.113 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -24.624 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: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -232.746206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.746206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.916860 (E_RNA) where: Base-Base interactions energy: -163.768 where: short stacking energy: -56.790 Base-Backbone interact. energy: -0.241 local terms energy: -68.908137 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -9.403 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -17.482 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -304.058718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.058718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.089045 (E_RNA) where: Base-Base interactions energy: -208.932 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.083 local terms energy: -95.074484 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -28.129 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: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -293.947444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.947444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.010036 (E_RNA) where: Base-Base interactions energy: -203.558 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.125 local terms energy: -90.326474 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -26.913 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -295.835271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.835271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.140891 (E_RNA) where: Base-Base interactions energy: -207.656 where: short stacking energy: -90.072 Base-Backbone interact. energy: -0.148 local terms energy: -88.336400 where: bonds (distance) C4'-P energy: -13.459 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -28.175 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -287.293102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.293102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.293102 (E_RNA) where: Base-Base interactions energy: -199.861 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.003 local terms energy: -87.428568 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -286.748471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.748471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.896803 (E_RNA) where: Base-Base interactions energy: -195.221 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.110 local terms energy: -91.565985 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -18.109 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -27.341 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: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -278.147576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.147576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.332549 (E_RNA) where: Base-Base interactions energy: -195.043 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.288 local terms energy: -83.001710 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -26.496 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: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -284.582970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.582970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.757399 (E_RNA) where: Base-Base interactions energy: -188.725 where: short stacking energy: -79.224 Base-Backbone interact. energy: -0.002 local terms energy: -96.030845 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -26.261 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -271.568948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.568948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.920512 (E_RNA) where: Base-Base interactions energy: -189.728 where: short stacking energy: -87.258 Base-Backbone interact. energy: -0.380 local terms energy: -81.812530 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -15.824 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -266.120981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.120981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.532716 (E_RNA) where: Base-Base interactions energy: -187.565 where: short stacking energy: -79.578 Base-Backbone interact. energy: -0.276 local terms energy: -78.691758 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -265.466660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.466660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.651392 (E_RNA) where: Base-Base interactions energy: -181.360 where: short stacking energy: -80.098 Base-Backbone interact. energy: -0.014 local terms energy: -84.277333 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -22.565 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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -299.757961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.757961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.018320 (E_RNA) where: Base-Base interactions energy: -208.520 where: short stacking energy: -90.441 Base-Backbone interact. energy: -0.127 local terms energy: -91.371739 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -29.160 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -290.921619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.921619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.405990 (E_RNA) where: Base-Base interactions energy: -199.466 where: short stacking energy: -91.676 Base-Backbone interact. energy: -0.445 local terms energy: -91.494656 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -296.981734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.981734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.021220 (E_RNA) where: Base-Base interactions energy: -200.227 where: short stacking energy: -81.478 Base-Backbone interact. energy: 0.700 local terms energy: -97.494689 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -25.716 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: 232 Temperature: 1.050000 Total energy: -293.617393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.617393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.737860 (E_RNA) where: Base-Base interactions energy: -202.570 where: short stacking energy: -89.546 Base-Backbone interact. energy: -0.030 local terms energy: -91.137762 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -27.751 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: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -286.970930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.970930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.244317 (E_RNA) where: Base-Base interactions energy: -197.698 where: short stacking energy: -86.027 Base-Backbone interact. energy: -0.019 local terms energy: -89.526855 where: bonds (distance) C4'-P energy: -13.576 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -28.076 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: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -283.679358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.679358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.750623 (E_RNA) where: Base-Base interactions energy: -201.979 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.491 local terms energy: -81.280682 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -24.521 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: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -283.484207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.484207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.581784 (E_RNA) where: Base-Base interactions energy: -200.664 where: short stacking energy: -86.925 Base-Backbone interact. energy: -0.011 local terms energy: -82.906850 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -270.196514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.196514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.480523 (E_RNA) where: Base-Base interactions energy: -181.928 where: short stacking energy: -74.788 Base-Backbone interact. energy: -0.046 local terms energy: -88.506716 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -24.391 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -253.242006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.242006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.248443 (E_RNA) where: Base-Base interactions energy: -179.529 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.720 local terms energy: -72.999709 where: bonds (distance) C4'-P energy: -12.358 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -21.083 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: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -262.808385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.808385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.536322 (E_RNA) where: Base-Base interactions energy: -181.095 where: short stacking energy: -76.755 Base-Backbone interact. energy: -0.635 local terms energy: -81.806412 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -6.180 tors. eta vs tors. theta energy: -27.888 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -302.754615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.754615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.858997 (E_RNA) where: Base-Base interactions energy: -209.612 where: short stacking energy: -87.189 Base-Backbone interact. energy: -0.172 local terms energy: -93.074925 where: bonds (distance) C4'-P energy: -21.197 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -295.411098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.411098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.487236 (E_RNA) where: Base-Base interactions energy: -206.090 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.004 local terms energy: -89.393175 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -28.115 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: 233 Temperature: 1.000000 Total energy: -290.470295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.470295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.505118 (E_RNA) where: Base-Base interactions energy: -198.900 where: short stacking energy: -84.474 Base-Backbone interact. energy: -0.724 local terms energy: -90.880490 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -302.789934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.789934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.850062 (E_RNA) where: Base-Base interactions energy: -207.479 where: short stacking energy: -86.839 Base-Backbone interact. energy: -0.085 local terms energy: -95.286303 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -25.760 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -286.775850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.775850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.802289 (E_RNA) where: Base-Base interactions energy: -200.657 where: short stacking energy: -87.229 Base-Backbone interact. energy: -0.004 local terms energy: -86.141651 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -24.632 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: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -278.018509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.018509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.104741 (E_RNA) where: Base-Base interactions energy: -196.831 where: short stacking energy: -85.743 Base-Backbone interact. energy: -0.005 local terms energy: -81.268585 where: bonds (distance) C4'-P energy: -10.073 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -26.443 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: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -282.051619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.051619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.393653 (E_RNA) where: Base-Base interactions energy: -193.963 where: short stacking energy: -85.589 Base-Backbone interact. energy: -0.060 local terms energy: -88.370204 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -275.829145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.829145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.318881 (E_RNA) where: Base-Base interactions energy: -191.771 where: short stacking energy: -79.577 Base-Backbone interact. energy: 8.018 local terms energy: -92.565751 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -22.578 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: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -238.922536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.922536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.067763 (E_RNA) where: Base-Base interactions energy: -160.094 where: short stacking energy: -59.604 Base-Backbone interact. energy: -0.069 local terms energy: -78.904116 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -17.341 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -260.744221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.744221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.313366 (E_RNA) where: Base-Base interactions energy: -178.520 where: short stacking energy: -79.940 Base-Backbone interact. energy: -0.095 local terms energy: -82.698366 where: bonds (distance) C4'-P energy: -9.646 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -305.258157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.258157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.281654 (E_RNA) where: Base-Base interactions energy: -212.231 where: short stacking energy: -94.690 Base-Backbone interact. energy: -0.095 local terms energy: -92.954760 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -27.632 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -302.867237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.867237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.183552 (E_RNA) where: Base-Base interactions energy: -209.973 where: short stacking energy: -93.244 Base-Backbone interact. energy: -0.005 local terms energy: -93.204679 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -26.849 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -300.437980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.437980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.437980 (E_RNA) where: Base-Base interactions energy: -207.043 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.011 local terms energy: -93.384046 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.106 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -26.071 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: 234 Temperature: 1.050000 Total energy: -291.257658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.257658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.595585 (E_RNA) where: Base-Base interactions energy: -199.955 where: short stacking energy: -87.847 Base-Backbone interact. energy: -0.103 local terms energy: -91.538030 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -24.771 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: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -286.127516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.127516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.761557 (E_RNA) where: Base-Base interactions energy: -197.051 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.214 local terms energy: -89.496930 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -27.215 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: 6, replica: 7 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -284.129539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.129539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.166900 (E_RNA) where: Base-Base interactions energy: -203.064 where: short stacking energy: -89.846 Base-Backbone interact. energy: -0.000 local terms energy: -81.103177 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -282.700400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.700400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.925434 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -88.260 Base-Backbone interact. energy: 0.908 local terms energy: -90.207016 where: bonds (distance) C4'-P energy: -11.656 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -266.200177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.200177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.366115 (E_RNA) where: Base-Base interactions energy: -178.633 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.001 local terms energy: -87.732182 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -23.849 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: 234 Temperature: 1.300000 Total energy: -221.969022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.969022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.550344 (E_RNA) where: Base-Base interactions energy: -147.691 where: short stacking energy: -60.654 Base-Backbone interact. energy: -0.092 local terms energy: -75.767706 where: bonds (distance) C4'-P energy: -13.377 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -18.505 Dist. restrs. and SS energy: 1.581 (S_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: 234 Temperature: 1.350000 Total energy: -259.602691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.602691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.973203 (E_RNA) where: Base-Base interactions energy: -185.502 where: short stacking energy: -74.606 Base-Backbone interact. energy: 0.683 local terms energy: -75.154251 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -24.810 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -302.957209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.957209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.957209 (E_RNA) where: Base-Base interactions energy: -207.616 where: short stacking energy: -92.210 Base-Backbone interact. energy: -0.002 local terms energy: -95.338831 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -26.846 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: 235 Temperature: 0.950000 Total energy: -304.082010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.082010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.183968 (E_RNA) where: Base-Base interactions energy: -207.196 where: short stacking energy: -92.153 Base-Backbone interact. energy: -0.007 local terms energy: -96.980370 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -285.490329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.490329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.627470 (E_RNA) where: Base-Base interactions energy: -203.983 where: short stacking energy: -89.381 Base-Backbone interact. energy: -0.024 local terms energy: -81.619678 where: bonds (distance) C4'-P energy: -16.770 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -287.681684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.681684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.823743 (E_RNA) where: Base-Base interactions energy: -197.700 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.099 local terms energy: -90.025003 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -27.232 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: 2 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -285.366952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.366952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.453455 (E_RNA) where: Base-Base interactions energy: -194.722 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.039 local terms energy: -90.693021 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -281.483327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.483327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.595086 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -81.976 Base-Backbone interact. energy: -0.003 local terms energy: -86.235230 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -280.264818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.264818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.673134 (E_RNA) where: Base-Base interactions energy: -193.198 where: short stacking energy: -81.458 Base-Backbone interact. energy: -0.050 local terms energy: -87.425712 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -26.897 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: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -266.575374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.575374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.746838 (E_RNA) where: Base-Base interactions energy: -188.059 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.101 local terms energy: -78.586254 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -28.707 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: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -264.380312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.380312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.730399 (E_RNA) where: Base-Base interactions energy: -181.134 where: short stacking energy: -81.640 Base-Backbone interact. energy: -0.078 local terms energy: -83.518353 where: bonds (distance) C4'-P energy: -11.526 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -21.944 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -257.935507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.935507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.090197 (E_RNA) where: Base-Base interactions energy: -186.414 where: short stacking energy: -79.488 Base-Backbone interact. energy: -0.007 local terms energy: -71.669807 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -10.689 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -21.030 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: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -301.296689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.296689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.428925 (E_RNA) where: Base-Base interactions energy: -206.048 where: short stacking energy: -89.017 Base-Backbone interact. energy: -0.186 local terms energy: -95.195450 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -28.471 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: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -296.604280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.604280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.803115 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -87.072 Base-Backbone interact. energy: -0.064 local terms energy: -93.026127 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -28.808 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: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -295.965619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.965619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.098786 (E_RNA) where: Base-Base interactions energy: -205.514 where: short stacking energy: -87.490 Base-Backbone interact. energy: 0.786 local terms energy: -91.370764 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -24.974 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: 6 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -288.896784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.896784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.276700 (E_RNA) where: Base-Base interactions energy: -205.162 where: short stacking energy: -87.190 Base-Backbone interact. energy: -0.587 local terms energy: -83.528033 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -13.275 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -25.142 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -290.211857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.211857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.468367 (E_RNA) where: Base-Base interactions energy: -202.752 where: short stacking energy: -87.417 Base-Backbone interact. energy: -0.320 local terms energy: -87.396065 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -26.795 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: 2 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -283.997361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.997361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.073464 (E_RNA) where: Base-Base interactions energy: -192.160 where: short stacking energy: -78.980 Base-Backbone interact. energy: -0.733 local terms energy: -91.180757 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -26.726 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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -278.667692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.667692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.850867 (E_RNA) where: Base-Base interactions energy: -192.122 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.101 local terms energy: -86.627606 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -20.397 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -25.245 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: 236 Temperature: 1.250000 Total energy: -264.063348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.063348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.119335 (E_RNA) where: Base-Base interactions energy: -184.722 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.008 local terms energy: -79.389241 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -270.584154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.584154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.893702 (E_RNA) where: Base-Base interactions energy: -189.175 where: short stacking energy: -84.541 Base-Backbone interact. energy: -0.150 local terms energy: -81.568552 where: bonds (distance) C4'-P energy: -13.904 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -24.904 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -261.512914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.512914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.582350 (E_RNA) where: Base-Base interactions energy: -177.658 where: short stacking energy: -78.383 Base-Backbone interact. energy: -0.125 local terms energy: -83.799926 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -25.219 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: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -304.382731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.382731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.382731 (E_RNA) where: Base-Base interactions energy: -207.714 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.048 local terms energy: -96.620890 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -29.176 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: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -297.155426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.155426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.217934 (E_RNA) where: Base-Base interactions energy: -204.254 where: short stacking energy: -85.732 Base-Backbone interact. energy: -0.543 local terms energy: -92.421039 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -293.773663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.773663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.529592 (E_RNA) where: Base-Base interactions energy: -193.120 where: short stacking energy: -87.191 Base-Backbone interact. energy: 0.528 local terms energy: -101.937353 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -289.402834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.402834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.668972 (E_RNA) where: Base-Base interactions energy: -200.963 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.002 local terms energy: -88.703959 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -288.688833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.688833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.803941 (E_RNA) where: Base-Base interactions energy: -193.927 where: short stacking energy: -83.096 Base-Backbone interact. energy: -0.000 local terms energy: -94.876298 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -14.978 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -24.304 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: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -282.416444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.416444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.585830 (E_RNA) where: Base-Base interactions energy: -201.985 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.001 local terms energy: -80.600336 where: bonds (distance) C4'-P energy: -9.285 bonds (distance) P-C4' energy: -16.897 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -26.510 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -277.599047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.599047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.835712 (E_RNA) where: Base-Base interactions energy: -189.079 where: short stacking energy: -75.553 Base-Backbone interact. energy: -0.003 local terms energy: -88.753686 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -5.956 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -278.202665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.202665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.868619 (E_RNA) where: Base-Base interactions energy: -190.377 where: short stacking energy: -80.588 Base-Backbone interact. energy: -0.013 local terms energy: -88.478929 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -12.779 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -276.584387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.584387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.860359 (E_RNA) where: Base-Base interactions energy: -185.491 where: short stacking energy: -80.451 Base-Backbone interact. energy: -0.286 local terms energy: -91.083210 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -271.312262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.312262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.457445 (E_RNA) where: Base-Base interactions energy: -190.747 where: short stacking energy: -78.993 Base-Backbone interact. energy: 0.513 local terms energy: -81.223736 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -23.926 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: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -302.447541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.447541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.569689 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.156 local terms energy: -95.655923 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -28.314 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -293.779037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.779037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.094677 (E_RNA) where: Base-Base interactions energy: -198.833 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.283 local terms energy: -94.978433 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -28.265 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -295.635969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.635969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.635969 (E_RNA) where: Base-Base interactions energy: -203.996 where: short stacking energy: -85.657 Base-Backbone interact. energy: -0.076 local terms energy: -91.564112 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -10.516 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -28.282 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: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -288.896972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.896972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.011972 (E_RNA) where: Base-Base interactions energy: -198.187 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.009 local terms energy: -90.815896 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -28.714 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: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -289.102643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.102643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.226864 (E_RNA) where: Base-Base interactions energy: -202.216 where: short stacking energy: -84.796 Base-Backbone interact. energy: 0.355 local terms energy: -87.365432 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -12.968 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -25.691 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: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -281.926319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.926319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.178108 (E_RNA) where: Base-Base interactions energy: -187.952 where: short stacking energy: -80.979 Base-Backbone interact. energy: 1.248 local terms energy: -95.474803 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -276.170135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.170135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.666939 (E_RNA) where: Base-Base interactions energy: -182.621 where: short stacking energy: -77.422 Base-Backbone interact. energy: -0.537 local terms energy: -93.509251 where: bonds (distance) C4'-P energy: -18.705 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -269.810901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.810901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.615802 (E_RNA) where: Base-Base interactions energy: -180.931 where: short stacking energy: -74.605 Base-Backbone interact. energy: -0.096 local terms energy: -89.588767 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -277.397402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.397402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.458194 (E_RNA) where: Base-Base interactions energy: -193.607 where: short stacking energy: -85.095 Base-Backbone interact. energy: -0.005 local terms energy: -83.845461 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -27.682 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -235.788161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.788161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.826411 (E_RNA) where: Base-Base interactions energy: -164.710 where: short stacking energy: -63.277 Base-Backbone interact. energy: -0.003 local terms energy: -71.113169 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -297.137430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.137430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.300676 (E_RNA) where: Base-Base interactions energy: -205.070 where: short stacking energy: -87.282 Base-Backbone interact. energy: -1.281 local terms energy: -90.949614 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -301.555051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.555051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.592315 (E_RNA) where: Base-Base interactions energy: -209.224 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.320 local terms energy: -92.048280 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -16.904 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -27.966 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: 239 Temperature: 1.000000 Total energy: -293.810233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.810233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.152084 (E_RNA) where: Base-Base interactions energy: -203.537 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.010 local terms energy: -90.605729 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -292.029434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.029434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.120261 (E_RNA) where: Base-Base interactions energy: -198.057 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.002 local terms energy: -94.061038 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -25.493 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -282.254005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.254005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.487653 (E_RNA) where: Base-Base interactions energy: -194.408 where: short stacking energy: -87.260 Base-Backbone interact. energy: -0.005 local terms energy: -88.074153 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -27.959 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: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -277.865564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.865564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.999969 (E_RNA) where: Base-Base interactions energy: -196.455 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.176 local terms energy: -81.369765 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -26.111 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: 239 Temperature: 1.200000 Total energy: -281.026864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.026864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.066586 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.009 local terms energy: -85.700234 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -26.752 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: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -270.189882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.189882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.437496 (E_RNA) where: Base-Base interactions energy: -190.919 where: short stacking energy: -77.618 Base-Backbone interact. energy: 0.175 local terms energy: -79.692918 where: bonds (distance) C4'-P energy: -6.189 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -25.454 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -267.798362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.798362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.026369 (E_RNA) where: Base-Base interactions energy: -186.629 where: short stacking energy: -75.175 Base-Backbone interact. energy: -0.001 local terms energy: -81.396714 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -26.039 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: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -189.999440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.999440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.140881 (E_RNA) where: Base-Base interactions energy: -122.721 where: short stacking energy: -46.194 Base-Backbone interact. energy: -0.242 local terms energy: -73.177330 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -12.495 Dist. restrs. and SS energy: 6.141 (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: 240 Temperature: 0.900000 Total energy: -302.354596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.354596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.434915 (E_RNA) where: Base-Base interactions energy: -207.426 where: short stacking energy: -87.846 Base-Backbone interact. energy: -0.594 local terms energy: -94.414929 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -27.931 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: 3 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -300.878614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.878614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.989982 (E_RNA) where: Base-Base interactions energy: -202.294 where: short stacking energy: -86.759 Base-Backbone interact. energy: -0.023 local terms energy: -98.672690 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -293.231887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.231887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.281184 (E_RNA) where: Base-Base interactions energy: -203.278 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.014 local terms energy: -89.989331 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -27.421 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -286.342456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.342456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.380106 (E_RNA) where: Base-Base interactions energy: -203.593 where: short stacking energy: -87.474 Base-Backbone interact. energy: -0.001 local terms energy: -82.785941 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -12.737 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -23.277 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: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -290.352506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.352506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.709533 (E_RNA) where: Base-Base interactions energy: -199.295 where: short stacking energy: -82.394 Base-Backbone interact. energy: -0.001 local terms energy: -91.414190 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -273.273254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.273254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.345488 (E_RNA) where: Base-Base interactions energy: -192.088 where: short stacking energy: -84.348 Base-Backbone interact. energy: -0.002 local terms energy: -81.255497 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -18.283 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -26.743 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -287.469021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.469021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.877380 (E_RNA) where: Base-Base interactions energy: -199.110 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.733 local terms energy: -88.034919 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -7.019 tors. eta vs tors. theta energy: -26.869 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -275.655976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.655976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.901098 (E_RNA) where: Base-Base interactions energy: -185.863 where: short stacking energy: -78.470 Base-Backbone interact. energy: -0.005 local terms energy: -90.032539 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -264.594355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.594355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.022481 (E_RNA) where: Base-Base interactions energy: -186.160 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.125 local terms energy: -78.738319 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -235.274774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.274774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.655797 (E_RNA) where: Base-Base interactions energy: -170.667 where: short stacking energy: -66.205 Base-Backbone interact. energy: -0.052 local terms energy: -64.936777 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -6.788 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -298.316480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.316480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.329313 (E_RNA) where: Base-Base interactions energy: -206.256 where: short stacking energy: -91.105 Base-Backbone interact. energy: -0.002 local terms energy: -92.071626 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -24.186 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -298.653196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.653196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.659858 (E_RNA) where: Base-Base interactions energy: -203.642 where: short stacking energy: -88.069 Base-Backbone interact. energy: -0.100 local terms energy: -94.918112 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -295.586497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.586497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.715147 (E_RNA) where: Base-Base interactions energy: -200.521 where: short stacking energy: -85.814 Base-Backbone interact. energy: -0.014 local terms energy: -95.180077 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -288.400409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.400409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.526214 (E_RNA) where: Base-Base interactions energy: -197.589 where: short stacking energy: -80.595 Base-Backbone interact. energy: -0.002 local terms energy: -90.935780 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -287.937434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.937434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.195077 (E_RNA) where: Base-Base interactions energy: -201.150 where: short stacking energy: -88.913 Base-Backbone interact. energy: 0.006 local terms energy: -87.050833 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -282.400208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.400208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.748838 (E_RNA) where: Base-Base interactions energy: -192.001 where: short stacking energy: -78.028 Base-Backbone interact. energy: 0.578 local terms energy: -91.326222 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -25.314 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: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -277.454540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.454540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.807054 (E_RNA) where: Base-Base interactions energy: -194.426 where: short stacking energy: -85.214 Base-Backbone interact. energy: -0.028 local terms energy: -83.353280 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -24.771 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: 2 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -276.589102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.589102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.648528 (E_RNA) where: Base-Base interactions energy: -196.509 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.028 local terms energy: -80.112284 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -13.156 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -261.696209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.696209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.875407 (E_RNA) where: Base-Base interactions energy: -180.779 where: short stacking energy: -80.042 Base-Backbone interact. energy: -0.340 local terms energy: -80.756159 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -7.717 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -23.158 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: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -228.142166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.142166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.685527 (E_RNA) where: Base-Base interactions energy: -156.846 where: short stacking energy: -73.136 Base-Backbone interact. energy: -0.173 local terms energy: -72.665637 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -16.787 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -20.455 Dist. restrs. and SS energy: 1.543 (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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -298.828054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.828054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.890396 (E_RNA) where: Base-Base interactions energy: -201.411 where: short stacking energy: -80.814 Base-Backbone interact. energy: -0.007 local terms energy: -97.471950 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -307.270364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.270364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.320361 (E_RNA) where: Base-Base interactions energy: -210.224 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.223 local terms energy: -96.873179 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -298.119890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.119890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.179680 (E_RNA) where: Base-Base interactions energy: -198.610 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.046 local terms energy: -99.523699 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -26.222 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: 6 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -286.930976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.930976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.035103 (E_RNA) where: Base-Base interactions energy: -194.582 where: short stacking energy: -81.866 Base-Backbone interact. energy: -0.706 local terms energy: -91.746505 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -26.515 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -291.635209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.635209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.671739 (E_RNA) where: Base-Base interactions energy: -199.334 where: short stacking energy: -86.195 Base-Backbone interact. energy: 1.669 local terms energy: -94.005993 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -25.764 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -273.833729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.833729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.943848 (E_RNA) where: Base-Base interactions energy: -187.092 where: short stacking energy: -82.518 Base-Backbone interact. energy: -0.008 local terms energy: -86.843597 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -284.177216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.177216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.283293 (E_RNA) where: Base-Base interactions energy: -195.751 where: short stacking energy: -80.434 Base-Backbone interact. energy: -0.001 local terms energy: -88.531739 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -19.427 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -27.253 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -275.538032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.538032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.683997 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -83.531 Base-Backbone interact. energy: -0.098 local terms energy: -81.739837 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -246.010130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.010130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.292932 (E_RNA) where: Base-Base interactions energy: -178.373 where: short stacking energy: -71.592 Base-Backbone interact. energy: -0.810 local terms energy: -67.110883 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -11.520 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -18.578 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: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -266.612993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.612993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.029430 (E_RNA) where: Base-Base interactions energy: -181.058 where: short stacking energy: -77.002 Base-Backbone interact. energy: 0.203 local terms energy: -86.174898 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -24.082 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -301.225518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.225518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.428796 (E_RNA) where: Base-Base interactions energy: -204.351 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.005 local terms energy: -97.072260 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -25.386 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: 243 Temperature: 0.950000 Total energy: -299.265814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.265814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.350249 (E_RNA) where: Base-Base interactions energy: -206.901 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.003 local terms energy: -92.446311 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -26.885 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: 243 Temperature: 1.000000 Total energy: -295.149422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.149422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.737892 (E_RNA) where: Base-Base interactions energy: -200.165 where: short stacking energy: -83.546 Base-Backbone interact. energy: -0.092 local terms energy: -95.480515 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -292.355993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.355993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.529713 (E_RNA) where: Base-Base interactions energy: -203.924 where: short stacking energy: -88.009 Base-Backbone interact. energy: -0.757 local terms energy: -87.848287 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -10.459 tors. eta vs tors. theta energy: -24.497 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: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -279.907492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.175931 (E_RNA) where: Base-Base interactions energy: -185.372 where: short stacking energy: -82.343 Base-Backbone interact. energy: -0.584 local terms energy: -94.220149 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -17.946 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -27.422 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: 243 Temperature: 1.150000 Total energy: -284.862027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.862027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.972645 (E_RNA) where: Base-Base interactions energy: -197.180 where: short stacking energy: -74.880 Base-Backbone interact. energy: 2.042 local terms energy: -89.833783 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -20.461 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -272.812640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.812640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.927897 (E_RNA) where: Base-Base interactions energy: -187.164 where: short stacking energy: -81.050 Base-Backbone interact. energy: -0.180 local terms energy: -85.584083 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -24.249 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -276.308557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.308557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.631457 (E_RNA) where: Base-Base interactions energy: -189.926 where: short stacking energy: -79.040 Base-Backbone interact. energy: 0.477 local terms energy: -87.182709 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -261.230010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.230010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.509180 (E_RNA) where: Base-Base interactions energy: -172.426 where: short stacking energy: -75.405 Base-Backbone interact. energy: -0.642 local terms energy: -88.441735 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -20.390 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -26.240 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: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -272.518424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.518424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.742702 (E_RNA) where: Base-Base interactions energy: -186.725 where: short stacking energy: -83.192 Base-Backbone interact. energy: -0.020 local terms energy: -85.998293 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -19.207 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -301.973401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.973401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.030265 (E_RNA) where: Base-Base interactions energy: -207.658 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.147 local terms energy: -94.225672 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -297.075323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.075323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.307824 (E_RNA) where: Base-Base interactions energy: -200.955 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.019 local terms energy: -96.334162 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: -26.491 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -287.478190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.478190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.773320 (E_RNA) where: Base-Base interactions energy: -194.878 where: short stacking energy: -81.530 Base-Backbone interact. energy: -0.145 local terms energy: -92.750428 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -284.468580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.468580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.698638 (E_RNA) where: Base-Base interactions energy: -194.350 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.002 local terms energy: -90.347053 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -290.585103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.585103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.662239 (E_RNA) where: Base-Base interactions energy: -200.915 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.598 local terms energy: -89.149407 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -22.023 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: 244 Temperature: 1.150000 Total energy: -286.142280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.142280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.462484 (E_RNA) where: Base-Base interactions energy: -195.996 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.379 local terms energy: -90.087057 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -23.174 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -276.869799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.869799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.618833 (E_RNA) where: Base-Base interactions energy: -191.226 where: short stacking energy: -84.208 Base-Backbone interact. energy: -0.660 local terms energy: -85.733033 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -273.850400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.850400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.874498 (E_RNA) where: Base-Base interactions energy: -190.992 where: short stacking energy: -79.107 Base-Backbone interact. energy: -0.009 local terms energy: -82.873921 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -24.349 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: 244 Temperature: 1.300000 Total energy: -269.887542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.887542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.218057 (E_RNA) where: Base-Base interactions energy: -185.746 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.095 local terms energy: -84.377054 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -264.708309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.708309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.985549 (E_RNA) where: Base-Base interactions energy: -187.955 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.005 local terms energy: -77.025190 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -23.053 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -297.074930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.074930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.216683 (E_RNA) where: Base-Base interactions energy: -200.430 where: short stacking energy: -86.392 Base-Backbone interact. energy: -0.556 local terms energy: -96.230879 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -24.924 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: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -295.974118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.974118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.376834 (E_RNA) where: Base-Base interactions energy: -202.982 where: short stacking energy: -90.174 Base-Backbone interact. energy: -0.001 local terms energy: -93.393330 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -28.625 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -295.992909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.992909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.086037 (E_RNA) where: Base-Base interactions energy: -207.851 where: short stacking energy: -83.661 Base-Backbone interact. energy: 0.165 local terms energy: -88.399981 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -23.110 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -288.439380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.439380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.626590 (E_RNA) where: Base-Base interactions energy: -201.734 where: short stacking energy: -90.115 Base-Backbone interact. energy: -0.001 local terms energy: -86.891548 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -22.288 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: 245 Temperature: 1.100000 Total energy: -284.245421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.245421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.529679 (E_RNA) where: Base-Base interactions energy: -194.842 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.280 local terms energy: -89.407327 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -24.855 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: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -277.432923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.432923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.615992 (E_RNA) where: Base-Base interactions energy: -190.422 where: short stacking energy: -76.908 Base-Backbone interact. energy: -0.217 local terms energy: -86.976923 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -7.088 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -272.770676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.770676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.782019 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -75.644 Base-Backbone interact. energy: -0.655 local terms energy: -91.418890 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -27.872 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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -270.743930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.743930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.077524 (E_RNA) where: Base-Base interactions energy: -189.634 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.183 local terms energy: -81.261475 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -25.302 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -265.785639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.785639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.514995 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -75.310 Base-Backbone interact. energy: 1.334 local terms energy: -86.045796 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -264.040128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.040128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.674517 (E_RNA) where: Base-Base interactions energy: -177.404 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.242 local terms energy: -87.028604 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -306.362363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.362363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.396094 (E_RNA) where: Base-Base interactions energy: -209.463 where: short stacking energy: -88.420 Base-Backbone interact. energy: -0.101 local terms energy: -96.832417 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -28.724 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: 246 Temperature: 0.950000 Total energy: -298.384495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.384495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.384495 (E_RNA) where: Base-Base interactions energy: -205.211 where: short stacking energy: -86.471 Base-Backbone interact. energy: -0.591 local terms energy: -92.583290 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -296.804787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.804787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.840080 (E_RNA) where: Base-Base interactions energy: -207.156 where: short stacking energy: -89.408 Base-Backbone interact. energy: -0.126 local terms energy: -89.558110 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -26.502 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: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -289.711669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.711669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.841248 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -84.481 Base-Backbone interact. energy: -0.001 local terms energy: -89.562301 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -25.071 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: 246 Temperature: 1.100000 Total energy: -285.412279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.412279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.576533 (E_RNA) where: Base-Base interactions energy: -195.975 where: short stacking energy: -81.602 Base-Backbone interact. energy: 0.562 local terms energy: -90.163005 where: bonds (distance) C4'-P energy: -15.190 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -286.473397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.473397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.791099 (E_RNA) where: Base-Base interactions energy: -200.049 where: short stacking energy: -89.971 Base-Backbone interact. energy: -0.395 local terms energy: -86.347180 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -280.250230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.250230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.445524 (E_RNA) where: Base-Base interactions energy: -187.724 where: short stacking energy: -84.758 Base-Backbone interact. energy: -0.000 local terms energy: -92.721505 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -25.161 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: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -272.212461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.212461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.866986 (E_RNA) where: Base-Base interactions energy: -188.269 where: short stacking energy: -82.471 Base-Backbone interact. energy: -0.533 local terms energy: -84.064146 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -231.937039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.937039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.925100 (E_RNA) where: Base-Base interactions energy: -167.674 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.073 local terms energy: -65.177628 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -11.831 flat angles C4'-P-C4' energy: -11.217 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -15.946 Dist. restrs. and SS energy: 0.988 (S_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: 246 Temperature: 1.350000 Total energy: -259.147936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.147936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.462405 (E_RNA) where: Base-Base interactions energy: -177.876 where: short stacking energy: -74.300 Base-Backbone interact. energy: -0.119 local terms energy: -81.467452 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -26.995 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: 8 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -299.687285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.687285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.837224 (E_RNA) where: Base-Base interactions energy: -209.884 where: short stacking energy: -90.615 Base-Backbone interact. energy: -0.047 local terms energy: -89.906466 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -300.264118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.264118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.373789 (E_RNA) where: Base-Base interactions energy: -202.671 where: short stacking energy: -91.525 Base-Backbone interact. energy: 2.100 local terms energy: -99.802563 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -303.755181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.755181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.774986 (E_RNA) where: Base-Base interactions energy: -207.386 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.017 local terms energy: -96.372052 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -28.639 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: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -288.781474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.781474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.990143 (E_RNA) where: Base-Base interactions energy: -200.748 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.008 local terms energy: -88.234895 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -26.307 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -284.176518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.176518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.485952 (E_RNA) where: Base-Base interactions energy: -191.940 where: short stacking energy: -80.061 Base-Backbone interact. energy: -0.074 local terms energy: -92.472520 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -285.705102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.705102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.733522 (E_RNA) where: Base-Base interactions energy: -201.556 where: short stacking energy: -88.493 Base-Backbone interact. energy: -0.104 local terms energy: -84.073961 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -7.090 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -269.292622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.292622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.301799 (E_RNA) where: Base-Base interactions energy: -186.629 where: short stacking energy: -78.516 Base-Backbone interact. energy: -0.130 local terms energy: -82.543067 where: bonds (distance) C4'-P energy: -16.693 bonds (distance) P-C4' energy: -10.500 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -23.559 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: 4 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -271.567872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.567872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.611787 (E_RNA) where: Base-Base interactions energy: -188.521 where: short stacking energy: -82.620 Base-Backbone interact. energy: -0.018 local terms energy: -83.073300 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -23.033 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: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -229.365559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.365559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.251397 (E_RNA) where: Base-Base interactions energy: -156.432 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.231 local terms energy: -77.588239 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 4.886 (S_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: 247 Temperature: 1.350000 Total energy: -259.103362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.103362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.273214 (E_RNA) where: Base-Base interactions energy: -178.442 where: short stacking energy: -72.503 Base-Backbone interact. energy: -0.018 local terms energy: -80.813894 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -24.092 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: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -299.792372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.792372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.794323 (E_RNA) where: Base-Base interactions energy: -204.216 where: short stacking energy: -85.833 Base-Backbone interact. energy: -0.122 local terms energy: -95.456606 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -26.413 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: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -298.930851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.930851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.306098 (E_RNA) where: Base-Base interactions energy: -201.933 where: short stacking energy: -89.598 Base-Backbone interact. energy: -0.732 local terms energy: -96.641755 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -295.701591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.701591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.765496 (E_RNA) where: Base-Base interactions energy: -195.311 where: short stacking energy: -83.323 Base-Backbone interact. energy: -0.049 local terms energy: -100.405667 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -27.850 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -291.518138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.518138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.732839 (E_RNA) where: Base-Base interactions energy: -190.714 where: short stacking energy: -79.526 Base-Backbone interact. energy: -0.030 local terms energy: -100.988233 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -27.195 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -287.321043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.321043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.524212 (E_RNA) where: Base-Base interactions energy: -197.633 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.007 local terms energy: -89.884732 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -282.255867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.255867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.272193 (E_RNA) where: Base-Base interactions energy: -197.829 where: short stacking energy: -83.239 Base-Backbone interact. energy: -0.661 local terms energy: -83.782281 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -11.560 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -272.274977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.274977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.076493 (E_RNA) where: Base-Base interactions energy: -194.545 where: short stacking energy: -88.156 Base-Backbone interact. energy: -0.079 local terms energy: -78.452742 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -9.959 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -6.771 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -272.473796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.473796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.557648 (E_RNA) where: Base-Base interactions energy: -185.183 where: short stacking energy: -70.216 Base-Backbone interact. energy: -0.053 local terms energy: -87.320854 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -25.234 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: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -270.931987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.931987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.089708 (E_RNA) where: Base-Base interactions energy: -184.899 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.001 local terms energy: -86.188989 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -13.778 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -28.619 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -230.870860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.870860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.692210 (E_RNA) where: Base-Base interactions energy: -152.481 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.209 local terms energy: -79.002159 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -303.940972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.940972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.018005 (E_RNA) where: Base-Base interactions energy: -206.568 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.002 local terms energy: -97.447657 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -301.919122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.919122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.080905 (E_RNA) where: Base-Base interactions energy: -211.139 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.017 local terms energy: -90.925114 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -302.357307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.357307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.544554 (E_RNA) where: Base-Base interactions energy: -208.311 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.004 local terms energy: -94.229452 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -292.125572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.125572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.292672 (E_RNA) where: Base-Base interactions energy: -200.375 where: short stacking energy: -86.736 Base-Backbone interact. energy: 0.344 local terms energy: -92.262298 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -26.963 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: 249 Temperature: 1.100000 Total energy: -294.007452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.007452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.149588 (E_RNA) where: Base-Base interactions energy: -199.089 where: short stacking energy: -90.579 Base-Backbone interact. energy: -0.108 local terms energy: -94.951999 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.635 tors. eta vs tors. theta energy: -28.883 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -277.002320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.002320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.243147 (E_RNA) where: Base-Base interactions energy: -190.018 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.413 local terms energy: -86.812176 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -266.635426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.635426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.521266 (E_RNA) where: Base-Base interactions energy: -182.051 where: short stacking energy: -76.301 Base-Backbone interact. energy: -0.522 local terms energy: -84.948022 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -24.058 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -265.122740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.122740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.202568 (E_RNA) where: Base-Base interactions energy: -193.322 where: short stacking energy: -83.607 Base-Backbone interact. energy: -0.001 local terms energy: -71.880197 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -23.270 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -259.303660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.303660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.426016 (E_RNA) where: Base-Base interactions energy: -179.183 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.006 local terms energy: -80.237390 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.154 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: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -218.737103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.737103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905278 (E_RNA) where: Base-Base interactions energy: -140.282 where: short stacking energy: -54.904 Base-Backbone interact. energy: -0.232 local terms energy: -83.392027 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 5.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -302.656466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.656466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.906359 (E_RNA) where: Base-Base interactions energy: -210.144 where: short stacking energy: -92.093 Base-Backbone interact. energy: -0.004 local terms energy: -92.758334 where: bonds (distance) C4'-P energy: -18.018 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -25.767 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -301.990639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.990639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.145949 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -92.470 Base-Backbone interact. energy: -0.000 local terms energy: -93.921740 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -290.509605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.509605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.819410 (E_RNA) where: Base-Base interactions energy: -200.868 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.049 local terms energy: -89.903035 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -27.517 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -295.896351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.896351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.077853 (E_RNA) where: Base-Base interactions energy: -202.768 where: short stacking energy: -86.604 Base-Backbone interact. energy: -0.445 local terms energy: -92.865469 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -28.370 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -293.169707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.169707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.350161 (E_RNA) where: Base-Base interactions energy: -202.061 where: short stacking energy: -87.036 Base-Backbone interact. energy: -0.278 local terms energy: -91.011029 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -283.128830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.128830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.310507 (E_RNA) where: Base-Base interactions energy: -191.545 where: short stacking energy: -82.273 Base-Backbone interact. energy: -0.002 local terms energy: -91.763459 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -277.670124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.670124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.002422 (E_RNA) where: Base-Base interactions energy: -193.657 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.128 local terms energy: -84.216875 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -24.644 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: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -280.020724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.020724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.144405 (E_RNA) where: Base-Base interactions energy: -193.332 where: short stacking energy: -83.279 Base-Backbone interact. energy: -0.052 local terms energy: -86.760582 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -23.488 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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -263.454345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.454345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.565713 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -71.322 Base-Backbone interact. energy: -0.127 local terms energy: -81.706931 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -22.781 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: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -215.899046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.899046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.144950 (E_RNA) where: Base-Base interactions energy: -141.309 where: short stacking energy: -58.412 Base-Backbone interact. energy: 2.007 local terms energy: -79.842446 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -300.225786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.225786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.256437 (E_RNA) where: Base-Base interactions energy: -205.889 where: short stacking energy: -86.214 Base-Backbone interact. energy: -0.173 local terms energy: -94.194914 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -27.408 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: 2 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -296.907868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.907868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.976293 (E_RNA) where: Base-Base interactions energy: -206.241 where: short stacking energy: -88.174 Base-Backbone interact. energy: -0.009 local terms energy: -90.727152 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -27.234 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -296.463961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.463961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.521470 (E_RNA) where: Base-Base interactions energy: -208.103 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.000 local terms energy: -88.418686 where: bonds (distance) C4'-P energy: -14.118 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -27.305 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: 251 Temperature: 1.050000 Total energy: -297.681676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.681676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.757447 (E_RNA) where: Base-Base interactions energy: -205.253 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.001 local terms energy: -92.503016 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -24.347 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -291.466727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.466727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.703853 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -89.135 Base-Backbone interact. energy: -0.000 local terms energy: -88.212645 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -25.985 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: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -285.737615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.737615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.882427 (E_RNA) where: Base-Base interactions energy: -200.474 where: short stacking energy: -84.728 Base-Backbone interact. energy: -0.008 local terms energy: -85.399715 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -10.642 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -276.084139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.464848 (E_RNA) where: Base-Base interactions energy: -188.986 where: short stacking energy: -76.329 Base-Backbone interact. energy: -0.326 local terms energy: -87.153291 where: bonds (distance) C4'-P energy: -11.649 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -27.721 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: 8, replica: 4 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -268.037563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.037563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.344602 (E_RNA) where: Base-Base interactions energy: -184.701 where: short stacking energy: -78.476 Base-Backbone interact. energy: -0.000 local terms energy: -83.642836 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -10.884 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -12.561 tors. eta vs tors. theta energy: -27.714 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -268.887252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.887252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.594968 (E_RNA) where: Base-Base interactions energy: -180.403 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.643 local terms energy: -88.548715 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -240.574702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.574702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.710682 (E_RNA) where: Base-Base interactions energy: -178.201 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.021 local terms energy: -63.489097 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -11.594 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -3.399 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -306.658663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.658663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.854179 (E_RNA) where: Base-Base interactions energy: -207.819 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.074 local terms energy: -98.960770 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.731 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -28.400 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: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -299.073608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.073608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.166633 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -92.031 Base-Backbone interact. energy: -0.001 local terms energy: -88.486806 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -25.713 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: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -296.830395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.830395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.162351 (E_RNA) where: Base-Base interactions energy: -202.945 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.040 local terms energy: -94.177767 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -286.387086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.387086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.462323 (E_RNA) where: Base-Base interactions energy: -194.440 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.001 local terms energy: -92.021377 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -29.316 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: 252 Temperature: 1.100000 Total energy: -294.265640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.265640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.433821 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.062 local terms energy: -91.725155 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -27.593 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: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -292.801116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.801116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.836775 (E_RNA) where: Base-Base interactions energy: -201.263 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.001 local terms energy: -91.573116 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -26.357 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: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -278.857564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.857564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.253643 (E_RNA) where: Base-Base interactions energy: -187.135 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.005 local terms energy: -92.113490 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -20.165 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -270.805227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.805227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.926885 (E_RNA) where: Base-Base interactions energy: -186.260 where: short stacking energy: -82.452 Base-Backbone interact. energy: -0.065 local terms energy: -84.601690 where: bonds (distance) C4'-P energy: -8.915 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -27.710 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: 252 Temperature: 1.300000 Total energy: -276.200234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.200234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.273422 (E_RNA) where: Base-Base interactions energy: -191.888 where: short stacking energy: -77.501 Base-Backbone interact. energy: -0.268 local terms energy: -84.117715 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -25.872 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -256.813243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.813243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.196983 (E_RNA) where: Base-Base interactions energy: -182.319 where: short stacking energy: -79.146 Base-Backbone interact. energy: -0.093 local terms energy: -74.784967 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -23.554 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: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -310.173133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.173133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.190926 (E_RNA) where: Base-Base interactions energy: -209.428 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.000 local terms energy: -100.762388 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -29.052 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: 253 Temperature: 0.950000 Total energy: -299.719539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.719539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.845006 (E_RNA) where: Base-Base interactions energy: -205.770 where: short stacking energy: -87.152 Base-Backbone interact. energy: -0.332 local terms energy: -93.743459 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -27.296 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: 253 Temperature: 1.000000 Total energy: -293.857097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.857097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.884605 (E_RNA) where: Base-Base interactions energy: -201.110 where: short stacking energy: -85.788 Base-Backbone interact. energy: -0.002 local terms energy: -92.772421 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -294.074403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.074403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.156503 (E_RNA) where: Base-Base interactions energy: -200.611 where: short stacking energy: -86.251 Base-Backbone interact. energy: -0.003 local terms energy: -93.543041 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -289.514524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.514524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.587060 (E_RNA) where: Base-Base interactions energy: -203.902 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.610 local terms energy: -85.075265 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -24.859 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: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -281.295252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.295252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.419097 (E_RNA) where: Base-Base interactions energy: -191.313 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.115 local terms energy: -89.991493 where: bonds (distance) C4'-P energy: -15.119 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -24.687 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -279.335006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.335006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.471666 (E_RNA) where: Base-Base interactions energy: -188.240 where: short stacking energy: -81.269 Base-Backbone interact. energy: -0.088 local terms energy: -91.143422 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -27.623 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -283.157842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.157842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.943643 (E_RNA) where: Base-Base interactions energy: -197.221 where: short stacking energy: -88.067 Base-Backbone interact. energy: -0.241 local terms energy: -86.481923 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -272.194992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.194992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.549525 (E_RNA) where: Base-Base interactions energy: -190.353 where: short stacking energy: -78.320 Base-Backbone interact. energy: -0.007 local terms energy: -82.189569 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -8.958 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -27.043 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -269.914613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.914613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.332055 (E_RNA) where: Base-Base interactions energy: -181.233 where: short stacking energy: -74.431 Base-Backbone interact. energy: -0.949 local terms energy: -88.150624 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -24.212 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: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -302.745371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.745371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.758893 (E_RNA) where: Base-Base interactions energy: -208.155 where: short stacking energy: -84.734 Base-Backbone interact. energy: -0.802 local terms energy: -93.801689 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -24.139 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: 254 Temperature: 0.950000 Total energy: -296.033558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.033558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.426849 (E_RNA) where: Base-Base interactions energy: -200.590 where: short stacking energy: -85.700 Base-Backbone interact. energy: -0.235 local terms energy: -95.601689 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -303.968087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.968087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.097911 (E_RNA) where: Base-Base interactions energy: -207.451 where: short stacking energy: -89.080 Base-Backbone interact. energy: -0.003 local terms energy: -96.643937 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -25.572 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: 1 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -287.632363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.632363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.675816 (E_RNA) where: Base-Base interactions energy: -194.243 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.001 local terms energy: -93.432189 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -286.607680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.607680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.052566 (E_RNA) where: Base-Base interactions energy: -199.312 where: short stacking energy: -86.503 Base-Backbone interact. energy: -0.042 local terms energy: -87.698309 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -277.010691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.010691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.139673 (E_RNA) where: Base-Base interactions energy: -191.116 where: short stacking energy: -80.572 Base-Backbone interact. energy: -0.103 local terms energy: -85.920536 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -277.100842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.100842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.134032 (E_RNA) where: Base-Base interactions energy: -191.980 where: short stacking energy: -77.321 Base-Backbone interact. energy: -0.009 local terms energy: -85.144835 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -23.806 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -273.189061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.189061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.510173 (E_RNA) where: Base-Base interactions energy: -189.382 where: short stacking energy: -77.392 Base-Backbone interact. energy: -0.096 local terms energy: -84.032109 where: bonds (distance) C4'-P energy: -11.719 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -276.445028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.524296 (E_RNA) where: Base-Base interactions energy: -191.760 where: short stacking energy: -80.258 Base-Backbone interact. energy: -0.008 local terms energy: -84.756379 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -11.219 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -25.222 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -266.030486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.030486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.194015 (E_RNA) where: Base-Base interactions energy: -179.182 where: short stacking energy: -72.193 Base-Backbone interact. energy: -0.406 local terms energy: -86.606163 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -10.236 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -26.543 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: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -302.066200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.066200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.142731 (E_RNA) where: Base-Base interactions energy: -204.260 where: short stacking energy: -87.933 Base-Backbone interact. energy: -0.001 local terms energy: -97.882020 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -11.292 tors. eta vs tors. theta energy: -25.403 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: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -297.156427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.156427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.220808 (E_RNA) where: Base-Base interactions energy: -198.008 where: short stacking energy: -81.637 Base-Backbone interact. energy: -0.010 local terms energy: -99.202371 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -293.869202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.869202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.871367 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.002 local terms energy: -93.093672 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.036 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -288.844371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.844371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.429491 (E_RNA) where: Base-Base interactions energy: -199.946 where: short stacking energy: -87.474 Base-Backbone interact. energy: -0.024 local terms energy: -89.459752 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -28.035 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: 5, replica: 1 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -278.415391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.415391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.936474 (E_RNA) where: Base-Base interactions energy: -190.578 where: short stacking energy: -84.398 Base-Backbone interact. energy: -0.355 local terms energy: -88.003983 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -282.313307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.313307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.442586 (E_RNA) where: Base-Base interactions energy: -195.125 where: short stacking energy: -81.267 Base-Backbone interact. energy: -0.276 local terms energy: -87.040825 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -276.882731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.882731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.945906 (E_RNA) where: Base-Base interactions energy: -194.535 where: short stacking energy: -85.333 Base-Backbone interact. energy: -0.018 local terms energy: -82.392960 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -263.093668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.093668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.350526 (E_RNA) where: Base-Base interactions energy: -174.808 where: short stacking energy: -75.194 Base-Backbone interact. energy: -0.056 local terms energy: -88.486041 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -273.803929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.803929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.039495 (E_RNA) where: Base-Base interactions energy: -190.521 where: short stacking energy: -81.882 Base-Backbone interact. energy: -0.002 local terms energy: -83.516489 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -262.334238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.334238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.455435 (E_RNA) where: Base-Base interactions energy: -186.462 where: short stacking energy: -75.640 Base-Backbone interact. energy: 0.238 local terms energy: -76.231605 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -6.249 tors. eta vs tors. theta energy: -22.209 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: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -302.468652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.468652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.582689 (E_RNA) where: Base-Base interactions energy: -209.269 where: short stacking energy: -89.685 Base-Backbone interact. energy: -0.002 local terms energy: -93.312088 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -10.862 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -26.988 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: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -292.676314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.676314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.899738 (E_RNA) where: Base-Base interactions energy: -205.570 where: short stacking energy: -88.320 Base-Backbone interact. energy: -0.125 local terms energy: -87.204729 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -18.229 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -289.468014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.468014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.604771 (E_RNA) where: Base-Base interactions energy: -198.886 where: short stacking energy: -82.562 Base-Backbone interact. energy: -0.006 local terms energy: -90.712730 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -26.031 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: 256 Temperature: 1.050000 Total energy: -296.300262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.300262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.605881 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -88.734 Base-Backbone interact. energy: 0.325 local terms energy: -91.840268 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -288.373714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.373714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.442577 (E_RNA) where: Base-Base interactions energy: -203.018 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.284 local terms energy: -85.140724 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -27.528 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -277.497637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.497637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.633651 (E_RNA) where: Base-Base interactions energy: -191.133 where: short stacking energy: -79.087 Base-Backbone interact. energy: -0.419 local terms energy: -86.081597 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -282.800171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.800171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.051351 (E_RNA) where: Base-Base interactions energy: -196.300 where: short stacking energy: -86.749 Base-Backbone interact. energy: -0.003 local terms energy: -86.748542 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -19.189 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -275.757583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.757583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.835691 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -87.257 Base-Backbone interact. energy: -0.112 local terms energy: -76.452526 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -13.306 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -266.624405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.624405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.911584 (E_RNA) where: Base-Base interactions energy: -186.158 where: short stacking energy: -80.558 Base-Backbone interact. energy: 0.011 local terms energy: -80.764521 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -26.342 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: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -253.661255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.661255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.994609 (E_RNA) where: Base-Base interactions energy: -167.027 where: short stacking energy: -63.444 Base-Backbone interact. energy: -1.047 local terms energy: -85.920990 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -25.484 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: 257 Temperature: 0.900000 Total energy: -303.291876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.291876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.306515 (E_RNA) where: Base-Base interactions energy: -203.545 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.019 local terms energy: -99.742231 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -26.503 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -300.421119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.421119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.528986 (E_RNA) where: Base-Base interactions energy: -205.115 where: short stacking energy: -90.150 Base-Backbone interact. energy: -0.001 local terms energy: -95.413403 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -26.908 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: 257 Temperature: 1.000000 Total energy: -287.817570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.817570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.108198 (E_RNA) where: Base-Base interactions energy: -193.928 where: short stacking energy: -86.259 Base-Backbone interact. energy: -0.160 local terms energy: -94.020789 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -286.678204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.678204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.879046 (E_RNA) where: Base-Base interactions energy: -193.577 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.597 local terms energy: -92.705510 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -25.453 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: 1 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -285.254171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.254171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.468426 (E_RNA) where: Base-Base interactions energy: -190.414 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.001 local terms energy: -95.053220 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -26.777 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: 257 Temperature: 1.150000 Total energy: -284.899310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.899310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.958302 (E_RNA) where: Base-Base interactions energy: -191.177 where: short stacking energy: -85.882 Base-Backbone interact. energy: -0.001 local terms energy: -93.779738 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -23.371 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: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -283.528752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.528752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.766205 (E_RNA) where: Base-Base interactions energy: -199.409 where: short stacking energy: -85.168 Base-Backbone interact. energy: 0.391 local terms energy: -84.748613 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -270.764322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.764322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.313768 (E_RNA) where: Base-Base interactions energy: -190.637 where: short stacking energy: -81.541 Base-Backbone interact. energy: -0.759 local terms energy: -79.918038 where: bonds (distance) C4'-P energy: -9.610 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -24.948 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -266.551774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.551774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724138 (E_RNA) where: Base-Base interactions energy: -182.282 where: short stacking energy: -76.992 Base-Backbone interact. energy: -0.002 local terms energy: -84.439539 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -12.294 flat angles C4'-P-C4' energy: -21.348 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -257.593175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.593175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.903556 (E_RNA) where: Base-Base interactions energy: -174.910 where: short stacking energy: -65.698 Base-Backbone interact. energy: -0.336 local terms energy: -82.657041 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -23.380 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: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -300.904222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.904222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.989265 (E_RNA) where: Base-Base interactions energy: -202.971 where: short stacking energy: -85.632 Base-Backbone interact. energy: -0.011 local terms energy: -98.007335 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -293.288653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.288653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.466185 (E_RNA) where: Base-Base interactions energy: -201.342 where: short stacking energy: -84.377 Base-Backbone interact. energy: -0.013 local terms energy: -92.111663 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -24.166 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: 5 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -292.363674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.363674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.408051 (E_RNA) where: Base-Base interactions energy: -204.462 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.105 local terms energy: -87.841479 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -27.383 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: 258 Temperature: 1.050000 Total energy: -291.930448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.930448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.486865 (E_RNA) where: Base-Base interactions energy: -198.605 where: short stacking energy: -87.563 Base-Backbone interact. energy: -0.002 local terms energy: -93.879013 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -292.422592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.422592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.714665 (E_RNA) where: Base-Base interactions energy: -196.086 where: short stacking energy: -84.987 Base-Backbone interact. energy: -0.003 local terms energy: -96.624972 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -25.949 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: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -288.769156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.769156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.084643 (E_RNA) where: Base-Base interactions energy: -193.589 where: short stacking energy: -82.300 Base-Backbone interact. energy: -0.213 local terms energy: -95.282690 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -29.016 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: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -276.031726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.031726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.306085 (E_RNA) where: Base-Base interactions energy: -193.650 where: short stacking energy: -80.633 Base-Backbone interact. energy: -0.318 local terms energy: -82.338576 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -24.512 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -267.908700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.908700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.627540 (E_RNA) where: Base-Base interactions energy: -180.540 where: short stacking energy: -82.853 Base-Backbone interact. energy: -0.091 local terms energy: -87.997209 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -26.524 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -248.531009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.531009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.173265 (E_RNA) where: Base-Base interactions energy: -169.816 where: short stacking energy: -68.630 Base-Backbone interact. energy: -0.013 local terms energy: -79.344648 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -264.921215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.921215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.101982 (E_RNA) where: Base-Base interactions energy: -189.242 where: short stacking energy: -80.440 Base-Backbone interact. energy: -0.083 local terms energy: -75.776422 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -9.591 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -24.798 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: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -300.241795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.241795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.352232 (E_RNA) where: Base-Base interactions energy: -209.614 where: short stacking energy: -87.115 Base-Backbone interact. energy: 0.926 local terms energy: -91.664359 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -22.879 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: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -293.914561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.914561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.000632 (E_RNA) where: Base-Base interactions energy: -197.798 where: short stacking energy: -78.006 Base-Backbone interact. energy: -0.004 local terms energy: -96.199232 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -24.581 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: 259 Temperature: 1.000000 Total energy: -293.022225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.022225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.175149 (E_RNA) where: Base-Base interactions energy: -201.708 where: short stacking energy: -85.155 Base-Backbone interact. energy: -0.015 local terms energy: -91.452552 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -293.743017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.743017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.764967 (E_RNA) where: Base-Base interactions energy: -200.132 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.120 local terms energy: -93.512229 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -27.812 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: 5, replica: 10 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -289.588436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.588436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.727759 (E_RNA) where: Base-Base interactions energy: -200.554 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.102 local terms energy: -89.071135 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -28.112 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: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -275.513587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.513587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.640784 (E_RNA) where: Base-Base interactions energy: -186.040 where: short stacking energy: -78.463 Base-Backbone interact. energy: -0.114 local terms energy: -89.486779 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -10.910 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -25.289 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: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -267.661257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.661257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.725882 (E_RNA) where: Base-Base interactions energy: -187.632 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.003 local terms energy: -81.090796 where: bonds (distance) C4'-P energy: -11.187 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -25.351 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -272.935490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.935490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.057175 (E_RNA) where: Base-Base interactions energy: -190.209 where: short stacking energy: -77.062 Base-Backbone interact. energy: -0.063 local terms energy: -82.786029 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -26.966 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: 259 Temperature: 1.300000 Total energy: -262.363370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.363370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.470550 (E_RNA) where: Base-Base interactions energy: -182.999 where: short stacking energy: -80.717 Base-Backbone interact. energy: -0.003 local terms energy: -79.468491 where: bonds (distance) C4'-P energy: -7.240 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -23.872 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: 259 Temperature: 1.350000 Total energy: -245.741209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.741209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.290007 (E_RNA) where: Base-Base interactions energy: -174.446 where: short stacking energy: -69.426 Base-Backbone interact. energy: -0.013 local terms energy: -71.831896 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -299.445813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.445813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.592824 (E_RNA) where: Base-Base interactions energy: -200.074 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.002 local terms energy: -99.516440 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -27.583 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -300.648558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.648558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.679467 (E_RNA) where: Base-Base interactions energy: -207.268 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.044 local terms energy: -93.367304 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -26.350 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -292.153067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.153067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.237426 (E_RNA) where: Base-Base interactions energy: -200.852 where: short stacking energy: -88.783 Base-Backbone interact. energy: -0.097 local terms energy: -91.288407 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -27.186 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -288.673248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.673248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.893820 (E_RNA) where: Base-Base interactions energy: -197.855 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.218 local terms energy: -90.821305 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -28.026 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -287.553996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.553996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.869312 (E_RNA) where: Base-Base interactions energy: -199.049 where: short stacking energy: -86.120 Base-Backbone interact. energy: -0.002 local terms energy: -88.817428 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -283.375665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.375665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.684790 (E_RNA) where: Base-Base interactions energy: -198.392 where: short stacking energy: -79.216 Base-Backbone interact. energy: -0.021 local terms energy: -85.271677 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -24.702 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -278.424711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.424711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.466594 (E_RNA) where: Base-Base interactions energy: -197.518 where: short stacking energy: -83.560 Base-Backbone interact. energy: -0.071 local terms energy: -80.877807 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -11.021 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -26.585 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: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -272.568985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.568985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.751687 (E_RNA) where: Base-Base interactions energy: -186.192 where: short stacking energy: -76.776 Base-Backbone interact. energy: -0.217 local terms energy: -86.342089 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -28.273 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: 260 Temperature: 1.300000 Total energy: -241.901041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.901041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.946829 (E_RNA) where: Base-Base interactions energy: -170.083 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.013 local terms energy: -71.850509 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -20.199 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -271.151408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.151408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.320039 (E_RNA) where: Base-Base interactions energy: -188.107 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.051 local terms energy: -83.161952 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -24.804 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: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -300.064484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.064484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.325762 (E_RNA) where: Base-Base interactions energy: -199.059 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.111 local terms energy: -101.156317 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -293.526819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.526819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.704027 (E_RNA) where: Base-Base interactions energy: -209.778 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.015 local terms energy: -83.911578 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -23.164 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -290.476619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.476619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.617012 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -80.568 Base-Backbone interact. energy: -0.018 local terms energy: -93.731944 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -23.234 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: 261 Temperature: 1.050000 Total energy: -289.514967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.514967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.551429 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.216 local terms energy: -87.482314 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -12.060 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -28.399 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: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -288.041988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.041988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.370875 (E_RNA) where: Base-Base interactions energy: -191.601 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.086 local terms energy: -96.684010 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -283.962451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.962451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.034197 (E_RNA) where: Base-Base interactions energy: -197.905 where: short stacking energy: -86.902 Base-Backbone interact. energy: -0.090 local terms energy: -86.039837 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -281.269614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.269614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.622401 (E_RNA) where: Base-Base interactions energy: -199.148 where: short stacking energy: -86.293 Base-Backbone interact. energy: -0.020 local terms energy: -82.454363 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -268.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.301931 (E_RNA) where: Base-Base interactions energy: -189.471 where: short stacking energy: -80.543 Base-Backbone interact. energy: -0.253 local terms energy: -78.577912 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -8.312 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: -28.701 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: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -240.096807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.096807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.225622 (E_RNA) where: Base-Base interactions energy: -162.078 where: short stacking energy: -62.881 Base-Backbone interact. energy: -0.572 local terms energy: -77.575427 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -16.794 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -251.673753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.673753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.754750 (E_RNA) where: Base-Base interactions energy: -176.719 where: short stacking energy: -80.581 Base-Backbone interact. energy: -0.113 local terms energy: -74.922439 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -24.194 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: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -304.332575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.366475 (E_RNA) where: Base-Base interactions energy: -210.008 where: short stacking energy: -87.476 Base-Backbone interact. energy: -0.477 local terms energy: -93.880903 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -25.936 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -302.444368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.444368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.589946 (E_RNA) where: Base-Base interactions energy: -214.320 where: short stacking energy: -92.727 Base-Backbone interact. energy: -0.406 local terms energy: -87.863709 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -29.092 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -304.265364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.265364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.387053 (E_RNA) where: Base-Base interactions energy: -208.214 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.281 local terms energy: -95.892565 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -28.272 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: 262 Temperature: 1.050000 Total energy: -287.199163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.199163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.276590 (E_RNA) where: Base-Base interactions energy: -199.745 where: short stacking energy: -81.951 Base-Backbone interact. energy: -0.841 local terms energy: -86.690562 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -24.733 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -291.392105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.392105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.394956 (E_RNA) where: Base-Base interactions energy: -201.203 where: short stacking energy: -83.412 Base-Backbone interact. energy: 2.134 local terms energy: -92.326598 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -23.692 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: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -287.540300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.540300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.566709 (E_RNA) where: Base-Base interactions energy: -193.952 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.043 local terms energy: -93.570952 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -28.004 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -273.849585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.849585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.954563 (E_RNA) where: Base-Base interactions energy: -189.029 where: short stacking energy: -79.420 Base-Backbone interact. energy: -0.001 local terms energy: -84.925151 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -17.628 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -25.373 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: 262 Temperature: 1.250000 Total energy: -270.935724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.935724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.136069 (E_RNA) where: Base-Base interactions energy: -196.453 where: short stacking energy: -82.667 Base-Backbone interact. energy: -0.117 local terms energy: -74.565675 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -266.009393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.009393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.109380 (E_RNA) where: Base-Base interactions energy: -193.347 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.062 local terms energy: -72.700694 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -20.901 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: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -278.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.557766 (E_RNA) where: Base-Base interactions energy: -188.280 where: short stacking energy: -78.346 Base-Backbone interact. energy: -0.002 local terms energy: -91.276007 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -29.390 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: 263 Temperature: 0.900000 Total energy: -306.064841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.064841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.598483 (E_RNA) where: Base-Base interactions energy: -206.051 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.620 local terms energy: -99.927482 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -26.571 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: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -296.272240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.272240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.004420 (E_RNA) where: Base-Base interactions energy: -203.126 where: short stacking energy: -83.308 Base-Backbone interact. energy: -0.141 local terms energy: -93.737671 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -26.815 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -294.421017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.421017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.431233 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -89.030 Base-Backbone interact. energy: -0.416 local terms energy: -92.998262 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -28.745 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: 263 Temperature: 1.050000 Total energy: -292.267316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.267316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.382248 (E_RNA) where: Base-Base interactions energy: -198.469 where: short stacking energy: -86.833 Base-Backbone interact. energy: -0.017 local terms energy: -93.896272 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -12.675 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -26.722 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -284.090166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.090166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.189150 (E_RNA) where: Base-Base interactions energy: -194.790 where: short stacking energy: -84.301 Base-Backbone interact. energy: -0.206 local terms energy: -89.193330 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -24.899 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -283.366917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.366917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.742302 (E_RNA) where: Base-Base interactions energy: -202.461 where: short stacking energy: -86.816 Base-Backbone interact. energy: -0.044 local terms energy: -81.237388 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -25.479 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -275.524581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.707093 (E_RNA) where: Base-Base interactions energy: -189.276 where: short stacking energy: -84.497 Base-Backbone interact. energy: -0.020 local terms energy: -86.410809 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -273.517052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.517052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.644220 (E_RNA) where: Base-Base interactions energy: -193.871 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.008 local terms energy: -79.765441 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -22.662 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: 263 Temperature: 1.300000 Total energy: -274.723576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.723576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.823249 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -71.253 Base-Backbone interact. energy: -0.010 local terms energy: -83.470297 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -24.141 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: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -275.565897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.565897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.005664 (E_RNA) where: Base-Base interactions energy: -186.913 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.001 local terms energy: -89.092312 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -302.567006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.567006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.722722 (E_RNA) where: Base-Base interactions energy: -207.034 where: short stacking energy: -89.931 Base-Backbone interact. energy: -0.001 local terms energy: -95.687855 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -26.301 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -295.944542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.944542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.055093 (E_RNA) where: Base-Base interactions energy: -203.646 where: short stacking energy: -88.341 Base-Backbone interact. energy: -0.111 local terms energy: -92.298049 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -27.932 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -297.624502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.624502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.909974 (E_RNA) where: Base-Base interactions energy: -205.445 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.013 local terms energy: -92.451569 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -290.709532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.709532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.985420 (E_RNA) where: Base-Base interactions energy: -195.114 where: short stacking energy: -85.428 Base-Backbone interact. energy: -0.003 local terms energy: -95.868793 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -18.130 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -277.829576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.829576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.038205 (E_RNA) where: Base-Base interactions energy: -192.045 where: short stacking energy: -82.498 Base-Backbone interact. energy: -0.040 local terms energy: -85.953130 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -22.390 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: 264 Temperature: 1.150000 Total energy: -280.134095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.134095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.586195 (E_RNA) where: Base-Base interactions energy: -192.266 where: short stacking energy: -80.311 Base-Backbone interact. energy: -0.002 local terms energy: -88.317841 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -27.230 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: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -277.690008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.690008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.779011 (E_RNA) where: Base-Base interactions energy: -197.147 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.002 local terms energy: -80.629838 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -278.188675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.188675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.825148 (E_RNA) where: Base-Base interactions energy: -194.331 where: short stacking energy: -79.315 Base-Backbone interact. energy: -0.293 local terms energy: -84.201505 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -12.722 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -263.966367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.966367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.348175 (E_RNA) where: Base-Base interactions energy: -185.519 where: short stacking energy: -81.223 Base-Backbone interact. energy: -0.002 local terms energy: -78.827866 where: bonds (distance) C4'-P energy: -11.583 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -26.285 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -263.888516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.888516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.568947 (E_RNA) where: Base-Base interactions energy: -182.530 where: short stacking energy: -83.514 Base-Backbone interact. energy: -0.037 local terms energy: -82.002226 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -299.305117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.305117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.507603 (E_RNA) where: Base-Base interactions energy: -208.716 where: short stacking energy: -90.257 Base-Backbone interact. energy: -0.590 local terms energy: -90.201819 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -24.438 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: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -293.203774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.203774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.416688 (E_RNA) where: Base-Base interactions energy: -202.333 where: short stacking energy: -87.146 Base-Backbone interact. energy: -0.241 local terms energy: -90.842282 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -24.771 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: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -288.100591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.100591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.134736 (E_RNA) where: Base-Base interactions energy: -194.429 where: short stacking energy: -84.425 Base-Backbone interact. energy: -0.104 local terms energy: -93.601697 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -25.701 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -285.896173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.896173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.093880 (E_RNA) where: Base-Base interactions energy: -197.399 where: short stacking energy: -85.410 Base-Backbone interact. energy: -0.005 local terms energy: -88.690367 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -26.707 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: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -287.307097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.307097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.618867 (E_RNA) where: Base-Base interactions energy: -194.689 where: short stacking energy: -82.775 Base-Backbone interact. energy: -0.635 local terms energy: -92.295214 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -29.880 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -288.892118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.892118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.188006 (E_RNA) where: Base-Base interactions energy: -195.663 where: short stacking energy: -88.253 Base-Backbone interact. energy: -0.529 local terms energy: -92.996507 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -26.810 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -277.627248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.627248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.770404 (E_RNA) where: Base-Base interactions energy: -187.795 where: short stacking energy: -82.665 Base-Backbone interact. energy: -0.585 local terms energy: -89.390296 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -278.079505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.079505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.133623 (E_RNA) where: Base-Base interactions energy: -189.637 where: short stacking energy: -79.855 Base-Backbone interact. energy: 0.343 local terms energy: -88.839903 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -24.574 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: 265 Temperature: 1.300000 Total energy: -266.054715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.054715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.256022 (E_RNA) where: Base-Base interactions energy: -188.873 where: short stacking energy: -79.862 Base-Backbone interact. energy: -0.072 local terms energy: -77.310957 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -13.908 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -266.154189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.154189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.227895 (E_RNA) where: Base-Base interactions energy: -183.653 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.786 local terms energy: -81.788716 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -8.867 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -26.402 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: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -305.041174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.041174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.224915 (E_RNA) where: Base-Base interactions energy: -205.852 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.241 local terms energy: -99.131850 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -27.796 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: 266 Temperature: 0.950000 Total energy: -298.551798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.551798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.693692 (E_RNA) where: Base-Base interactions energy: -202.784 where: short stacking energy: -87.498 Base-Backbone interact. energy: -0.071 local terms energy: -95.838703 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -290.061438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.061438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.221920 (E_RNA) where: Base-Base interactions energy: -193.184 where: short stacking energy: -82.374 Base-Backbone interact. energy: -0.002 local terms energy: -97.035683 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -24.253 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: 266 Temperature: 1.050000 Total energy: -289.234945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.234945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.347988 (E_RNA) where: Base-Base interactions energy: -198.269 where: short stacking energy: -80.623 Base-Backbone interact. energy: -0.172 local terms energy: -90.906992 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -25.407 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: 266 Temperature: 1.100000 Total energy: -284.863075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.863075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.106216 (E_RNA) where: Base-Base interactions energy: -202.244 where: short stacking energy: -88.514 Base-Backbone interact. energy: -0.004 local terms energy: -82.857789 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -25.582 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: 266 Temperature: 1.150000 Total energy: -279.444260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.444260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.590255 (E_RNA) where: Base-Base interactions energy: -184.581 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.134 local terms energy: -94.875347 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -27.568 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -275.000755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.000755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.383105 (E_RNA) where: Base-Base interactions energy: -196.286 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.161 local terms energy: -78.936417 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -9.443 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -27.186 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: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -269.291143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.291143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.397895 (E_RNA) where: Base-Base interactions energy: -182.090 where: short stacking energy: -80.028 Base-Backbone interact. energy: -0.047 local terms energy: -87.260835 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -22.130 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: 6 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -261.190497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.190497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.634931 (E_RNA) where: Base-Base interactions energy: -180.826 where: short stacking energy: -76.781 Base-Backbone interact. energy: -0.007 local terms energy: -80.802354 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -24.225 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -221.681685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.681685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.006735 (E_RNA) where: Base-Base interactions energy: -151.829 where: short stacking energy: -58.550 Base-Backbone interact. energy: -0.141 local terms energy: -70.036938 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -3.894 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -298.773617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.773617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.818685 (E_RNA) where: Base-Base interactions energy: -209.033 where: short stacking energy: -91.467 Base-Backbone interact. energy: -0.001 local terms energy: -89.784016 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -27.152 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -297.724792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.724792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.889325 (E_RNA) where: Base-Base interactions energy: -206.276 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.630 local terms energy: -90.983275 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -295.222465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.222465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.428260 (E_RNA) where: Base-Base interactions energy: -203.484 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.080 local terms energy: -91.864527 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -283.831276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.831276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.929492 (E_RNA) where: Base-Base interactions energy: -197.251 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.631 local terms energy: -86.047229 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -281.833230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.833230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.066950 (E_RNA) where: Base-Base interactions energy: -197.171 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.000 local terms energy: -84.895205 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -26.487 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: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -284.426920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.426920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.482403 (E_RNA) where: Base-Base interactions energy: -200.949 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.292 local terms energy: -83.241394 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -279.923276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.923276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.062153 (E_RNA) where: Base-Base interactions energy: -191.114 where: short stacking energy: -81.185 Base-Backbone interact. energy: -0.048 local terms energy: -88.900238 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -276.254131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.254131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.861839 (E_RNA) where: Base-Base interactions energy: -194.187 where: short stacking energy: -81.939 Base-Backbone interact. energy: -0.144 local terms energy: -82.530997 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -7.168 tors. eta vs tors. theta energy: -27.897 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -267.319149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.319149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.540574 (E_RNA) where: Base-Base interactions energy: -188.316 where: short stacking energy: -82.359 Base-Backbone interact. energy: -0.016 local terms energy: -79.208311 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -7.706 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -22.572 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: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -225.049127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.049127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.366903 (E_RNA) where: Base-Base interactions energy: -161.502 where: short stacking energy: -59.313 Base-Backbone interact. energy: -0.867 local terms energy: -62.997866 where: bonds (distance) C4'-P energy: -10.887 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -13.904 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -17.257 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: 1, replica: 7 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -304.739801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.739801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.839278 (E_RNA) where: Base-Base interactions energy: -211.855 where: short stacking energy: -90.831 Base-Backbone interact. energy: -0.001 local terms energy: -92.982746 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -298.818525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.818525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.957567 (E_RNA) where: Base-Base interactions energy: -202.052 where: short stacking energy: -93.743 Base-Backbone interact. energy: 0.492 local terms energy: -97.397052 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -21.664 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -28.167 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -293.213398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.213398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.250177 (E_RNA) where: Base-Base interactions energy: -199.457 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.043 local terms energy: -93.749451 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -25.427 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -295.368170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.368170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.475761 (E_RNA) where: Base-Base interactions energy: -203.062 where: short stacking energy: -86.601 Base-Backbone interact. energy: -0.001 local terms energy: -92.413223 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -26.930 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -285.477840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.477840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.556187 (E_RNA) where: Base-Base interactions energy: -198.267 where: short stacking energy: -80.940 Base-Backbone interact. energy: -0.760 local terms energy: -86.529516 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -279.545778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.545778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.692329 (E_RNA) where: Base-Base interactions energy: -187.474 where: short stacking energy: -77.961 Base-Backbone interact. energy: -0.661 local terms energy: -91.557971 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -26.421 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -277.365908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.365908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.384050 (E_RNA) where: Base-Base interactions energy: -190.612 where: short stacking energy: -78.614 Base-Backbone interact. energy: -0.005 local terms energy: -86.768032 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -19.279 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: 6 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -273.244564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.244564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.653786 (E_RNA) where: Base-Base interactions energy: -184.304 where: short stacking energy: -85.228 Base-Backbone interact. energy: -0.014 local terms energy: -89.335755 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -247.350516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.350516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.562660 (E_RNA) where: Base-Base interactions energy: -166.054 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.071 local terms energy: -81.437094 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -251.160376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.160376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.285716 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -77.806 Base-Backbone interact. energy: -0.080 local terms energy: -71.365732 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -7.163 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -22.949 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -303.479392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.479392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.506347 (E_RNA) where: Base-Base interactions energy: -206.374 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.000 local terms energy: -97.131603 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -26.138 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -291.973328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.973328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.039523 (E_RNA) where: Base-Base interactions energy: -199.294 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.302 local terms energy: -92.444235 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -26.432 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: 269 Temperature: 1.000000 Total energy: -297.283552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.283552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.287281 (E_RNA) where: Base-Base interactions energy: -211.933 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.002 local terms energy: -85.352651 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -286.062410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.062410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.119275 (E_RNA) where: Base-Base interactions energy: -193.749 where: short stacking energy: -83.226 Base-Backbone interact. energy: 2.166 local terms energy: -94.537144 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -280.497498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.497498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.620008 (E_RNA) where: Base-Base interactions energy: -195.807 where: short stacking energy: -83.202 Base-Backbone interact. energy: -0.009 local terms energy: -84.804144 where: bonds (distance) C4'-P energy: -14.680 bonds (distance) P-C4' energy: -14.557 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -23.107 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: 9 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -278.516225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.516225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.710280 (E_RNA) where: Base-Base interactions energy: -193.597 where: short stacking energy: -85.781 Base-Backbone interact. energy: 0.564 local terms energy: -85.677692 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -27.594 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -278.461455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.461455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.033054 (E_RNA) where: Base-Base interactions energy: -196.125 where: short stacking energy: -84.814 Base-Backbone interact. energy: -0.059 local terms energy: -82.849948 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -23.394 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: 269 Temperature: 1.250000 Total energy: -271.197021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.197021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.486570 (E_RNA) where: Base-Base interactions energy: -186.620 where: short stacking energy: -74.623 Base-Backbone interact. energy: -0.014 local terms energy: -84.853383 where: bonds (distance) C4'-P energy: -9.369 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -260.183654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.183654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.374664 (E_RNA) where: Base-Base interactions energy: -190.050 where: short stacking energy: -79.156 Base-Backbone interact. energy: -0.006 local terms energy: -70.319166 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -11.647 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -248.165329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.165329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.182533 (E_RNA) where: Base-Base interactions energy: -169.400 where: short stacking energy: -69.354 Base-Backbone interact. energy: -0.106 local terms energy: -78.676841 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -6.608 tors. eta vs tors. theta energy: -25.190 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -305.074645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.074645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.214463 (E_RNA) where: Base-Base interactions energy: -207.615 where: short stacking energy: -88.817 Base-Backbone interact. energy: -0.051 local terms energy: -97.548343 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -27.915 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -302.586670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.586670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.711713 (E_RNA) where: Base-Base interactions energy: -207.754 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.082 local terms energy: -94.876054 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -21.523 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -29.005 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: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -292.942233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.942233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.953068 (E_RNA) where: Base-Base interactions energy: -202.472 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.034 local terms energy: -90.447208 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -25.026 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -291.819557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.819557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.961517 (E_RNA) where: Base-Base interactions energy: -195.553 where: short stacking energy: -87.484 Base-Backbone interact. energy: -0.693 local terms energy: -95.714756 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -28.709 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -284.389017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.389017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.500290 (E_RNA) where: Base-Base interactions energy: -192.131 where: short stacking energy: -83.875 Base-Backbone interact. energy: -0.022 local terms energy: -92.347490 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -284.509268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.509268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.555898 (E_RNA) where: Base-Base interactions energy: -192.520 where: short stacking energy: -84.241 Base-Backbone interact. energy: -1.302 local terms energy: -90.733977 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -27.715 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: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -287.185848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.185848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.597107 (E_RNA) where: Base-Base interactions energy: -203.543 where: short stacking energy: -89.571 Base-Backbone interact. energy: -0.296 local terms energy: -83.758001 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -272.509745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.509745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.651381 (E_RNA) where: Base-Base interactions energy: -194.542 where: short stacking energy: -83.113 Base-Backbone interact. energy: -0.552 local terms energy: -77.557073 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -9.131 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -268.539861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.539861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.557217 (E_RNA) where: Base-Base interactions energy: -185.113 where: short stacking energy: -74.754 Base-Backbone interact. energy: -0.047 local terms energy: -83.397586 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -24.828 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: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -223.122494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.122494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.298286 (E_RNA) where: Base-Base interactions energy: -147.706 where: short stacking energy: -66.472 Base-Backbone interact. energy: -0.116 local terms energy: -80.476015 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -13.083 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 5.176 (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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -305.102763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.102763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.110638 (E_RNA) where: Base-Base interactions energy: -211.091 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.079 local terms energy: -93.941470 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -26.520 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -295.806089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.806089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.107357 (E_RNA) where: Base-Base interactions energy: -202.741 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.000 local terms energy: -93.365823 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -297.171950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.171950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.196493 (E_RNA) where: Base-Base interactions energy: -200.734 where: short stacking energy: -87.012 Base-Backbone interact. energy: -0.009 local terms energy: -96.453587 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -30.068 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: 9 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -292.685573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.685573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.862901 (E_RNA) where: Base-Base interactions energy: -200.020 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.285 local terms energy: -92.557403 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -285.238221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.238221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.400150 (E_RNA) where: Base-Base interactions energy: -199.445 where: short stacking energy: -80.758 Base-Backbone interact. energy: -0.008 local terms energy: -85.947580 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -25.275 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -276.743438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.743438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.207107 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -73.790 Base-Backbone interact. energy: -0.299 local terms energy: -83.155935 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -21.878 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -278.742403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.742403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.066990 (E_RNA) where: Base-Base interactions energy: -180.644 where: short stacking energy: -75.988 Base-Backbone interact. energy: -0.773 local terms energy: -97.649919 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -27.190 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: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -276.165268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.165268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.412687 (E_RNA) where: Base-Base interactions energy: -191.332 where: short stacking energy: -80.075 Base-Backbone interact. energy: -0.022 local terms energy: -85.058347 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -24.046 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: 271 Temperature: 1.300000 Total energy: -261.203603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.203603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.594697 (E_RNA) where: Base-Base interactions energy: -182.422 where: short stacking energy: -77.741 Base-Backbone interact. energy: -0.107 local terms energy: -79.065213 where: bonds (distance) C4'-P energy: -16.685 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -259.634542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.634542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.706565 (E_RNA) where: Base-Base interactions energy: -185.126 where: short stacking energy: -78.659 Base-Backbone interact. energy: 0.018 local terms energy: -74.598685 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -24.134 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -300.288711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.288711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.298330 (E_RNA) where: Base-Base interactions energy: -205.827 where: short stacking energy: -86.470 Base-Backbone interact. energy: -0.702 local terms energy: -93.769102 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -24.133 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: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -303.511442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.511442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.756068 (E_RNA) where: Base-Base interactions energy: -204.893 where: short stacking energy: -93.125 Base-Backbone interact. energy: -0.001 local terms energy: -98.862368 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -295.577902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.577902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.857766 (E_RNA) where: Base-Base interactions energy: -207.179 where: short stacking energy: -85.090 Base-Backbone interact. energy: 0.390 local terms energy: -89.068354 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -28.306 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: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -292.820134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.820134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.015084 (E_RNA) where: Base-Base interactions energy: -205.124 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.002 local terms energy: -87.889065 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -28.863 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: 272 Temperature: 1.100000 Total energy: -283.859050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.859050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.908026 (E_RNA) where: Base-Base interactions energy: -199.487 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.104 local terms energy: -84.317249 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -4.806 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -284.390825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.390825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.519288 (E_RNA) where: Base-Base interactions energy: -200.674 where: short stacking energy: -82.504 Base-Backbone interact. energy: -0.087 local terms energy: -83.758685 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -4.343 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -282.408738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.408738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.801425 (E_RNA) where: Base-Base interactions energy: -190.606 where: short stacking energy: -83.079 Base-Backbone interact. energy: -0.099 local terms energy: -92.096860 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -28.167 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: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -277.604921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.604921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.152947 (E_RNA) where: Base-Base interactions energy: -185.509 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.008 local terms energy: -92.636114 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -26.123 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: 272 Temperature: 1.300000 Total energy: -270.883639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.883639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.031884 (E_RNA) where: Base-Base interactions energy: -187.335 where: short stacking energy: -82.930 Base-Backbone interact. energy: -0.285 local terms energy: -83.411765 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -217.924542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.924542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.314643 (E_RNA) where: Base-Base interactions energy: -151.878 where: short stacking energy: -61.760 Base-Backbone interact. energy: 0.447 local terms energy: -66.883226 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -6.142 tors. eta vs tors. theta energy: -14.775 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -301.646114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.646114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.782380 (E_RNA) where: Base-Base interactions energy: -204.621 where: short stacking energy: -87.563 Base-Backbone interact. energy: -0.044 local terms energy: -97.116778 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -298.056415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.056415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.296888 (E_RNA) where: Base-Base interactions energy: -211.497 where: short stacking energy: -90.594 Base-Backbone interact. energy: -0.003 local terms energy: -86.796302 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -25.084 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -296.223496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.223496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.401345 (E_RNA) where: Base-Base interactions energy: -201.541 where: short stacking energy: -81.171 Base-Backbone interact. energy: -0.174 local terms energy: -94.685855 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -287.593558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.593558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.673436 (E_RNA) where: Base-Base interactions energy: -200.788 where: short stacking energy: -83.248 Base-Backbone interact. energy: -0.734 local terms energy: -86.151590 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -19.023 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -287.600683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.600683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.845609 (E_RNA) where: Base-Base interactions energy: -194.418 where: short stacking energy: -83.828 Base-Backbone interact. energy: -0.060 local terms energy: -93.367661 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -25.111 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -291.098619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.098619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.150389 (E_RNA) where: Base-Base interactions energy: -196.308 where: short stacking energy: -86.613 Base-Backbone interact. energy: -0.645 local terms energy: -94.197111 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -28.566 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -283.575489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.575489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.092210 (E_RNA) where: Base-Base interactions energy: -197.936 where: short stacking energy: -86.348 Base-Backbone interact. energy: -0.079 local terms energy: -86.076994 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -25.959 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -269.245184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.245184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.384265 (E_RNA) where: Base-Base interactions energy: -182.112 where: short stacking energy: -76.083 Base-Backbone interact. energy: -0.048 local terms energy: -87.224322 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -276.313705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.313705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.720469 (E_RNA) where: Base-Base interactions energy: -190.267 where: short stacking energy: -82.366 Base-Backbone interact. energy: -0.939 local terms energy: -85.514587 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -15.156 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -268.678207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.678207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.045043 (E_RNA) where: Base-Base interactions energy: -185.416 where: short stacking energy: -81.157 Base-Backbone interact. energy: -0.140 local terms energy: -83.489455 where: bonds (distance) C4'-P energy: -10.077 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -27.058 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -303.773531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.773531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.812751 (E_RNA) where: Base-Base interactions energy: -208.391 where: short stacking energy: -91.101 Base-Backbone interact. energy: -0.000 local terms energy: -95.421648 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -28.627 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: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -297.341363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.341363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.601994 (E_RNA) where: Base-Base interactions energy: -207.865 where: short stacking energy: -90.114 Base-Backbone interact. energy: -0.043 local terms energy: -89.694012 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -26.314 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: 8 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -294.497716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.497716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.600042 (E_RNA) where: Base-Base interactions energy: -207.963 where: short stacking energy: -86.668 Base-Backbone interact. energy: -0.098 local terms energy: -86.538986 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -24.993 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: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -293.509722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.509722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.538901 (E_RNA) where: Base-Base interactions energy: -203.554 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.244 local terms energy: -89.740692 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -27.045 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: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -285.001008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.181779 (E_RNA) where: Base-Base interactions energy: -197.263 where: short stacking energy: -84.713 Base-Backbone interact. energy: -0.016 local terms energy: -87.902850 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -26.751 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: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -278.510845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.510845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.873268 (E_RNA) where: Base-Base interactions energy: -197.296 where: short stacking energy: -84.010 Base-Backbone interact. energy: -0.008 local terms energy: -81.570012 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -281.561650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.561650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.709259 (E_RNA) where: Base-Base interactions energy: -194.032 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.235 local terms energy: -87.442294 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -23.835 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -271.136097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.136097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.287596 (E_RNA) where: Base-Base interactions energy: -194.158 where: short stacking energy: -81.943 Base-Backbone interact. energy: 2.266 local terms energy: -79.395514 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -20.908 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: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -268.966125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.966125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.135542 (E_RNA) where: Base-Base interactions energy: -196.215 where: short stacking energy: -83.372 Base-Backbone interact. energy: 0.040 local terms energy: -72.961164 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -7.104 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -23.644 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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -267.333445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.333445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.490116 (E_RNA) where: Base-Base interactions energy: -189.559 where: short stacking energy: -78.569 Base-Backbone interact. energy: 0.647 local terms energy: -78.577950 where: bonds (distance) C4'-P energy: -9.307 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -303.243088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.243088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.256330 (E_RNA) where: Base-Base interactions energy: -210.820 where: short stacking energy: -92.631 Base-Backbone interact. energy: -0.000 local terms energy: -92.436176 where: bonds (distance) C4'-P energy: -13.505 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -26.945 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -292.065302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.065302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.496330 (E_RNA) where: Base-Base interactions energy: -199.720 where: short stacking energy: -86.019 Base-Backbone interact. energy: -0.047 local terms energy: -92.729225 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -288.628611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.628611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.904594 (E_RNA) where: Base-Base interactions energy: -200.994 where: short stacking energy: -86.510 Base-Backbone interact. energy: -0.007 local terms energy: -87.904020 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -21.346 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -292.767101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.767101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.884336 (E_RNA) where: Base-Base interactions energy: -200.378 where: short stacking energy: -87.700 Base-Backbone interact. energy: -0.042 local terms energy: -92.464502 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -26.018 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -282.617178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.617178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.733204 (E_RNA) where: Base-Base interactions energy: -197.836 where: short stacking energy: -86.219 Base-Backbone interact. energy: -0.002 local terms energy: -84.896115 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -12.926 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -27.240 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: 275 Temperature: 1.150000 Total energy: -285.549280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.549280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.593435 (E_RNA) where: Base-Base interactions energy: -195.230 where: short stacking energy: -82.898 Base-Backbone interact. energy: 0.436 local terms energy: -90.799617 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -14.397 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -26.278 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -273.832003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.832003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.972748 (E_RNA) where: Base-Base interactions energy: -196.151 where: short stacking energy: -80.978 Base-Backbone interact. energy: -0.004 local terms energy: -77.817620 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -24.329 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -269.969885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.969885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.018091 (E_RNA) where: Base-Base interactions energy: -193.206 where: short stacking energy: -80.746 Base-Backbone interact. energy: -0.170 local terms energy: -76.642217 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -12.262 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -26.110 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: 275 Temperature: 1.300000 Total energy: -245.669861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.669861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.490172 (E_RNA) where: Base-Base interactions energy: -172.341 where: short stacking energy: -73.896 Base-Backbone interact. energy: 0.231 local terms energy: -74.379803 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -19.915 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: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -252.940647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.940647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.105958 (E_RNA) where: Base-Base interactions energy: -176.545 where: short stacking energy: -64.462 Base-Backbone interact. energy: -0.397 local terms energy: -76.163849 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -24.255 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: 276 Temperature: 0.900000 Total energy: -298.108457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.108457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.222422 (E_RNA) where: Base-Base interactions energy: -203.172 where: short stacking energy: -87.389 Base-Backbone interact. energy: -0.006 local terms energy: -95.044534 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -296.077857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.077857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.487220 (E_RNA) where: Base-Base interactions energy: -203.691 where: short stacking energy: -89.205 Base-Backbone interact. energy: 0.159 local terms energy: -92.954439 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -26.138 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -292.631859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.631859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.842909 (E_RNA) where: Base-Base interactions energy: -198.804 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.033 local terms energy: -94.006585 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -26.143 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: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -286.272984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.272984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.519989 (E_RNA) where: Base-Base interactions energy: -196.242 where: short stacking energy: -85.625 Base-Backbone interact. energy: -0.497 local terms energy: -89.780809 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -27.301 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: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -284.399018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.399018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.939259 (E_RNA) where: Base-Base interactions energy: -198.632 where: short stacking energy: -87.947 Base-Backbone interact. energy: -0.003 local terms energy: -86.305055 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -15.968 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -290.830045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.830045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.208412 (E_RNA) where: Base-Base interactions energy: -199.101 where: short stacking energy: -82.904 Base-Backbone interact. energy: -0.003 local terms energy: -92.104024 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -28.843 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: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -277.824800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.824800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.214341 (E_RNA) where: Base-Base interactions energy: -184.066 where: short stacking energy: -83.583 Base-Backbone interact. energy: -0.081 local terms energy: -94.067666 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -27.543 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -275.568102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.568102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.894894 (E_RNA) where: Base-Base interactions energy: -188.065 where: short stacking energy: -78.580 Base-Backbone interact. energy: -0.014 local terms energy: -87.816274 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -268.036425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.036425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.587189 (E_RNA) where: Base-Base interactions energy: -176.968 where: short stacking energy: -72.706 Base-Backbone interact. energy: -0.456 local terms energy: -91.163238 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -10.289 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -264.060112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.060112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.789507 (E_RNA) where: Base-Base interactions energy: -180.522 where: short stacking energy: -72.191 Base-Backbone interact. energy: 0.121 local terms energy: -84.389219 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -305.426997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.426997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.534484 (E_RNA) where: Base-Base interactions energy: -209.091 where: short stacking energy: -93.353 Base-Backbone interact. energy: -0.906 local terms energy: -95.537495 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -301.435236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.435236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.493119 (E_RNA) where: Base-Base interactions energy: -206.976 where: short stacking energy: -92.580 Base-Backbone interact. energy: -0.118 local terms energy: -94.399666 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -29.102 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -296.516861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.516861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.683688 (E_RNA) where: Base-Base interactions energy: -205.343 where: short stacking energy: -87.997 Base-Backbone interact. energy: -0.002 local terms energy: -91.339232 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -285.970126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.970126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.164638 (E_RNA) where: Base-Base interactions energy: -203.276 where: short stacking energy: -85.844 Base-Backbone interact. energy: -0.049 local terms energy: -82.840562 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -22.613 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -286.519360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.519360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.597876 (E_RNA) where: Base-Base interactions energy: -193.877 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.004 local terms energy: -92.717418 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -26.081 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: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -284.349208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.349208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.439600 (E_RNA) where: Base-Base interactions energy: -190.086 where: short stacking energy: -78.343 Base-Backbone interact. energy: -0.193 local terms energy: -94.160209 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -27.285 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: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -270.452821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.452821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.638083 (E_RNA) where: Base-Base interactions energy: -190.219 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.002 local terms energy: -80.416682 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -24.248 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: 4 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -276.709253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.709253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.780313 (E_RNA) where: Base-Base interactions energy: -197.046 where: short stacking energy: -80.207 Base-Backbone interact. energy: -0.016 local terms energy: -79.718225 where: bonds (distance) C4'-P energy: -12.865 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -268.938559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.938559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.485511 (E_RNA) where: Base-Base interactions energy: -185.717 where: short stacking energy: -80.017 Base-Backbone interact. energy: 0.686 local terms energy: -84.454162 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -23.109 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -262.551222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.551222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.323428 (E_RNA) where: Base-Base interactions energy: -173.448 where: short stacking energy: -75.234 Base-Backbone interact. energy: -0.307 local terms energy: -89.568550 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -300.695778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.695778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.808725 (E_RNA) where: Base-Base interactions energy: -207.895 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.002 local terms energy: -92.911777 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -28.140 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: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -293.564772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.564772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.217841 (E_RNA) where: Base-Base interactions energy: -207.351 where: short stacking energy: -91.714 Base-Backbone interact. energy: -0.611 local terms energy: -86.256145 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -23.988 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: 3, replica: 1 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -286.700952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.700952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.856644 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -85.809 Base-Backbone interact. energy: -0.026 local terms energy: -89.233212 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -26.015 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: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -289.720794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.720794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.753698 (E_RNA) where: Base-Base interactions energy: -195.209 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.704 local terms energy: -93.841145 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -27.432 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -295.337760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.337760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.482668 (E_RNA) where: Base-Base interactions energy: -201.644 where: short stacking energy: -88.101 Base-Backbone interact. energy: -0.239 local terms energy: -93.599666 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -284.863963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.863963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.131055 (E_RNA) where: Base-Base interactions energy: -188.635 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.001 local terms energy: -96.494898 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -25.930 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -277.390021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.390021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.711578 (E_RNA) where: Base-Base interactions energy: -185.054 where: short stacking energy: -78.567 Base-Backbone interact. energy: -0.685 local terms energy: -91.972079 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -25.696 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -274.156156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.156156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.828503 (E_RNA) where: Base-Base interactions energy: -184.015 where: short stacking energy: -79.621 Base-Backbone interact. energy: -0.001 local terms energy: -90.812776 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -23.905 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: 9, replica: 5 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -269.783892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.783892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.931496 (E_RNA) where: Base-Base interactions energy: -189.136 where: short stacking energy: -79.805 Base-Backbone interact. energy: -0.011 local terms energy: -80.784823 where: bonds (distance) C4'-P energy: -7.483 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -28.448 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: 3 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -261.357206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.357206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.931563 (E_RNA) where: Base-Base interactions energy: -179.299 where: short stacking energy: -77.804 Base-Backbone interact. energy: 2.151 local terms energy: -84.784328 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -24.116 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -299.799938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.799938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.820101 (E_RNA) where: Base-Base interactions energy: -208.746 where: short stacking energy: -87.307 Base-Backbone interact. energy: -0.002 local terms energy: -91.071604 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.053 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -296.246400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.246400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.350944 (E_RNA) where: Base-Base interactions energy: -205.218 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.063 local terms energy: -91.069325 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -289.900194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.900194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.979935 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -84.941 Base-Backbone interact. energy: -0.051 local terms energy: -91.736086 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -28.659 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: 279 Temperature: 1.050000 Total energy: -288.113904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.113904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.184014 (E_RNA) where: Base-Base interactions energy: -196.635 where: short stacking energy: -82.205 Base-Backbone interact. energy: -0.004 local terms energy: -91.545754 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -25.992 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -289.924750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.924750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.961129 (E_RNA) where: Base-Base interactions energy: -199.311 where: short stacking energy: -83.885 Base-Backbone interact. energy: -0.001 local terms energy: -90.648894 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -24.948 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -279.727250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.727250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.737850 (E_RNA) where: Base-Base interactions energy: -194.373 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.084 local terms energy: -85.280320 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -26.878 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: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -282.634533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.634533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.814987 (E_RNA) where: Base-Base interactions energy: -189.058 where: short stacking energy: -81.828 Base-Backbone interact. energy: 0.744 local terms energy: -94.500462 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -275.723403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.723403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.763346 (E_RNA) where: Base-Base interactions energy: -195.893 where: short stacking energy: -83.046 Base-Backbone interact. energy: -0.239 local terms energy: -79.631147 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -3.874 tors. eta vs tors. theta energy: -28.188 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: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -264.286783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.286783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.468773 (E_RNA) where: Base-Base interactions energy: -185.438 where: short stacking energy: -81.459 Base-Backbone interact. energy: -0.000 local terms energy: -79.030350 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -11.129 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -25.498 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -259.624095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.624095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.316942 (E_RNA) where: Base-Base interactions energy: -182.142 where: short stacking energy: -72.830 Base-Backbone interact. energy: -0.002 local terms energy: -78.173261 where: bonds (distance) C4'-P energy: -14.797 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -12.379 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -299.905299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.905299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.926955 (E_RNA) where: Base-Base interactions energy: -213.209 where: short stacking energy: -89.534 Base-Backbone interact. energy: -0.007 local terms energy: -86.710389 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -17.776 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -295.681430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.681430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.913042 (E_RNA) where: Base-Base interactions energy: -195.896 where: short stacking energy: -87.595 Base-Backbone interact. energy: -0.001 local terms energy: -100.016162 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -29.743 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -292.859272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.859272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.161360 (E_RNA) where: Base-Base interactions energy: -206.647 where: short stacking energy: -87.206 Base-Backbone interact. energy: -0.254 local terms energy: -86.260873 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -28.452 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: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -288.400218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.400218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.471363 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -87.754 Base-Backbone interact. energy: -0.058 local terms energy: -84.164721 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -9.989 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -23.942 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: 280 Temperature: 1.100000 Total energy: -289.582127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.582127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.582127 (E_RNA) where: Base-Base interactions energy: -205.761 where: short stacking energy: -88.523 Base-Backbone interact. energy: -0.020 local terms energy: -83.801810 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -28.027 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -272.086742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.086742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.364479 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -74.722 Base-Backbone interact. energy: -0.077 local terms energy: -83.997515 where: bonds (distance) C4'-P energy: -17.654 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -24.570 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -281.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.593677 (E_RNA) where: Base-Base interactions energy: -194.000 where: short stacking energy: -81.286 Base-Backbone interact. energy: -0.041 local terms energy: -87.552841 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -272.692162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.692162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.920984 (E_RNA) where: Base-Base interactions energy: -188.910 where: short stacking energy: -80.652 Base-Backbone interact. energy: -0.451 local terms energy: -83.559956 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -24.068 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: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -265.220156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.220156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.440334 (E_RNA) where: Base-Base interactions energy: -186.491 where: short stacking energy: -79.309 Base-Backbone interact. energy: -0.021 local terms energy: -78.928419 where: bonds (distance) C4'-P energy: -13.243 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -265.355181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.355181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.426086 (E_RNA) where: Base-Base interactions energy: -186.326 where: short stacking energy: -74.570 Base-Backbone interact. energy: -0.064 local terms energy: -79.036660 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -21.361 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -308.130060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.130060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.225476 (E_RNA) where: Base-Base interactions energy: -209.833 where: short stacking energy: -93.701 Base-Backbone interact. energy: -0.174 local terms energy: -98.218690 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -27.230 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: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -293.344138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.344138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.416457 (E_RNA) where: Base-Base interactions energy: -199.241 where: short stacking energy: -86.914 Base-Backbone interact. energy: -0.099 local terms energy: -94.075903 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -26.041 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: 281 Temperature: 1.000000 Total energy: -294.722692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.722692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.761724 (E_RNA) where: Base-Base interactions energy: -200.124 where: short stacking energy: -91.399 Base-Backbone interact. energy: -0.017 local terms energy: -94.620316 where: bonds (distance) C4'-P energy: -15.066 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -29.593 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: 8 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -293.256306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.256306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.309173 (E_RNA) where: Base-Base interactions energy: -203.186 where: short stacking energy: -88.811 Base-Backbone interact. energy: -0.127 local terms energy: -89.995993 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -26.521 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -281.163813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.163813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.289833 (E_RNA) where: Base-Base interactions energy: -194.761 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.001 local terms energy: -86.528340 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -271.663588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.663588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.924618 (E_RNA) where: Base-Base interactions energy: -182.048 where: short stacking energy: -76.079 Base-Backbone interact. energy: -0.343 local terms energy: -89.534051 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: -24.792 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: 4 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -273.969017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.969017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.641370 (E_RNA) where: Base-Base interactions energy: -185.325 where: short stacking energy: -76.274 Base-Backbone interact. energy: -0.083 local terms energy: -89.232794 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -27.624 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: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -269.838522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.838522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.025654 (E_RNA) where: Base-Base interactions energy: -186.619 where: short stacking energy: -76.085 Base-Backbone interact. energy: -0.005 local terms energy: -83.401523 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -25.125 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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -267.379980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.379980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.852980 (E_RNA) where: Base-Base interactions energy: -188.630 where: short stacking energy: -78.571 Base-Backbone interact. energy: -0.056 local terms energy: -79.166794 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -26.604 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: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -264.345264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.345264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.560047 (E_RNA) where: Base-Base interactions energy: -185.607 where: short stacking energy: -75.710 Base-Backbone interact. energy: -0.050 local terms energy: -78.903040 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -5.769 tors. eta vs tors. theta energy: -25.149 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -305.390054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.390054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.639242 (E_RNA) where: Base-Base interactions energy: -204.873 where: short stacking energy: -86.797 Base-Backbone interact. energy: -0.000 local terms energy: -100.765592 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -11.954 tors. eta vs tors. theta energy: -27.383 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -298.517163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.517163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.786783 (E_RNA) where: Base-Base interactions energy: -205.156 where: short stacking energy: -87.213 Base-Backbone interact. energy: -0.069 local terms energy: -93.561433 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -29.294 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: 8 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -301.551661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.551661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.565939 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.010 local terms energy: -96.834756 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -28.485 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -285.661199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.661199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.974645 (E_RNA) where: Base-Base interactions energy: -198.193 where: short stacking energy: -86.848 Base-Backbone interact. energy: -0.663 local terms energy: -87.118008 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -281.599197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.599197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.807647 (E_RNA) where: Base-Base interactions energy: -194.125 where: short stacking energy: -81.607 Base-Backbone interact. energy: -0.001 local terms energy: -87.682137 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -15.201 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -281.474708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.474708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.629726 (E_RNA) where: Base-Base interactions energy: -199.166 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.019 local terms energy: -82.444891 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -10.696 flat angles C4'-P-C4' energy: -16.951 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -277.893403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.893403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.971711 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.013 local terms energy: -79.389726 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -12.789 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -26.337 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: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -278.647912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.647912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.915885 (E_RNA) where: Base-Base interactions energy: -191.743 where: short stacking energy: -79.149 Base-Backbone interact. energy: -0.005 local terms energy: -87.167297 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -26.478 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -265.205238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.205238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.318684 (E_RNA) where: Base-Base interactions energy: -181.343 where: short stacking energy: -71.597 Base-Backbone interact. energy: -0.343 local terms energy: -83.632541 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -24.091 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: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -260.920674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.920674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.136070 (E_RNA) where: Base-Base interactions energy: -178.894 where: short stacking energy: -72.716 Base-Backbone interact. energy: -0.122 local terms energy: -82.120311 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -23.564 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: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -302.294986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.294986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.419281 (E_RNA) where: Base-Base interactions energy: -209.546 where: short stacking energy: -93.372 Base-Backbone interact. energy: 0.468 local terms energy: -93.341722 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -25.605 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: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -300.314435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.314435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.421663 (E_RNA) where: Base-Base interactions energy: -208.813 where: short stacking energy: -88.271 Base-Backbone interact. energy: -0.064 local terms energy: -91.544701 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -26.700 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -296.996961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.996961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.223067 (E_RNA) where: Base-Base interactions energy: -205.439 where: short stacking energy: -92.087 Base-Backbone interact. energy: -0.589 local terms energy: -91.195128 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -293.109367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.109367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.302320 (E_RNA) where: Base-Base interactions energy: -201.032 where: short stacking energy: -86.726 Base-Backbone interact. energy: -0.643 local terms energy: -91.627784 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -283.514216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.514216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.958645 (E_RNA) where: Base-Base interactions energy: -195.037 where: short stacking energy: -79.883 Base-Backbone interact. energy: -0.123 local terms energy: -88.798299 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -23.847 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: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -286.771046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.771046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.980606 (E_RNA) where: Base-Base interactions energy: -199.019 where: short stacking energy: -88.154 Base-Backbone interact. energy: -0.003 local terms energy: -87.958028 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -14.709 tors. eta vs tors. theta energy: -24.445 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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -283.583632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.583632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.710144 (E_RNA) where: Base-Base interactions energy: -198.662 where: short stacking energy: -87.589 Base-Backbone interact. energy: -0.613 local terms energy: -84.435665 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -28.219 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: 283 Temperature: 1.250000 Total energy: -270.477835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.477835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.606358 (E_RNA) where: Base-Base interactions energy: -192.544 where: short stacking energy: -78.612 Base-Backbone interact. energy: -0.011 local terms energy: -78.051760 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -26.265 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: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -276.641834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.641834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.943756 (E_RNA) where: Base-Base interactions energy: -188.818 where: short stacking energy: -80.800 Base-Backbone interact. energy: -0.025 local terms energy: -88.101503 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -10.903 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -247.433123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.433123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.857883 (E_RNA) where: Base-Base interactions energy: -161.045 where: short stacking energy: -72.506 Base-Backbone interact. energy: -0.234 local terms energy: -86.578609 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -22.468 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: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -299.715407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.715407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.771239 (E_RNA) where: Base-Base interactions energy: -201.776 where: short stacking energy: -82.342 Base-Backbone interact. energy: -0.001 local terms energy: -97.994904 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -297.716848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.716848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.850350 (E_RNA) where: Base-Base interactions energy: -201.482 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.691 local terms energy: -95.677294 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -19.034 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -29.180 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -297.237534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.237534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.294239 (E_RNA) where: Base-Base interactions energy: -205.105 where: short stacking energy: -87.260 Base-Backbone interact. energy: -0.016 local terms energy: -92.173302 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -8.377 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -285.955527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.955527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.963728 (E_RNA) where: Base-Base interactions energy: -198.766 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.163 local terms energy: -87.034346 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -24.107 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: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -290.313066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.313066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.444656 (E_RNA) where: Base-Base interactions energy: -193.398 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.017 local terms energy: -97.029023 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -280.878001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.878001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.088822 (E_RNA) where: Base-Base interactions energy: -197.498 where: short stacking energy: -82.569 Base-Backbone interact. energy: -0.719 local terms energy: -82.872378 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -25.744 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -277.740204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.740204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.825501 (E_RNA) where: Base-Base interactions energy: -193.529 where: short stacking energy: -83.817 Base-Backbone interact. energy: -0.054 local terms energy: -84.242196 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -12.491 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -22.766 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: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -273.785138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.785138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.876881 (E_RNA) where: Base-Base interactions energy: -186.992 where: short stacking energy: -78.160 Base-Backbone interact. energy: -0.005 local terms energy: -86.879724 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -24.292 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: 284 Temperature: 1.300000 Total energy: -263.093077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.093077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.429409 (E_RNA) where: Base-Base interactions energy: -185.669 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.013 local terms energy: -77.747791 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -24.889 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -261.986190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.986190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.000717 (E_RNA) where: Base-Base interactions energy: -189.283 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.021 local terms energy: -72.696398 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -27.212 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: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -301.029794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.029794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.193055 (E_RNA) where: Base-Base interactions energy: -209.821 where: short stacking energy: -87.021 Base-Backbone interact. energy: -0.247 local terms energy: -91.124846 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -296.643944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.643944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.997654 (E_RNA) where: Base-Base interactions energy: -204.555 where: short stacking energy: -89.763 Base-Backbone interact. energy: -0.291 local terms energy: -92.151091 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -14.353 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -292.586480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.586480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.675040 (E_RNA) where: Base-Base interactions energy: -199.762 where: short stacking energy: -83.570 Base-Backbone interact. energy: -0.524 local terms energy: -92.389332 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -27.774 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -289.747075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.747075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.130588 (E_RNA) where: Base-Base interactions energy: -189.501 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.710 local terms energy: -99.920450 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -287.777819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.777819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.903491 (E_RNA) where: Base-Base interactions energy: -201.375 where: short stacking energy: -87.551 Base-Backbone interact. energy: 0.254 local terms energy: -86.782450 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -282.357684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.357684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.537401 (E_RNA) where: Base-Base interactions energy: -191.566 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.400 local terms energy: -90.571690 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -277.703651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.703651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.126988 (E_RNA) where: Base-Base interactions energy: -194.320 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.042 local terms energy: -83.764705 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -24.953 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: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -272.982537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.982537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.489441 (E_RNA) where: Base-Base interactions energy: -181.069 where: short stacking energy: -81.717 Base-Backbone interact. energy: -0.010 local terms energy: -92.409949 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -26.481 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: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -273.583446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.583446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.772696 (E_RNA) where: Base-Base interactions energy: -194.482 where: short stacking energy: -82.975 Base-Backbone interact. energy: -0.085 local terms energy: -79.205950 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -8.609 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -267.313286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.313286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.373159 (E_RNA) where: Base-Base interactions energy: -190.180 where: short stacking energy: -85.683 Base-Backbone interact. energy: -0.002 local terms energy: -77.191559 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -26.165 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: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -297.840142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.840142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.856389 (E_RNA) where: Base-Base interactions energy: -202.898 where: short stacking energy: -87.630 Base-Backbone interact. energy: -0.001 local terms energy: -94.957079 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -26.402 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: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -300.263476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.263476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.354262 (E_RNA) where: Base-Base interactions energy: -207.109 where: short stacking energy: -92.178 Base-Backbone interact. energy: -0.402 local terms energy: -92.843562 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -29.215 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -294.415287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.415287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.583139 (E_RNA) where: Base-Base interactions energy: -207.467 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.008 local terms energy: -87.107741 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -291.335748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.335748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.377346 (E_RNA) where: Base-Base interactions energy: -200.052 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.006 local terms energy: -91.319060 where: bonds (distance) C4'-P energy: -17.463 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -284.038084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.038084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.150390 (E_RNA) where: Base-Base interactions energy: -192.463 where: short stacking energy: -79.842 Base-Backbone interact. energy: -0.001 local terms energy: -91.685556 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -283.030134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.030134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.069256 (E_RNA) where: Base-Base interactions energy: -191.843 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.093 local terms energy: -91.133015 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -27.085 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -280.937270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.937270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.079038 (E_RNA) where: Base-Base interactions energy: -193.167 where: short stacking energy: -81.448 Base-Backbone interact. energy: -0.037 local terms energy: -87.874448 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -22.000 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -274.444942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.444942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.141478 (E_RNA) where: Base-Base interactions energy: -192.407 where: short stacking energy: -82.464 Base-Backbone interact. energy: -0.831 local terms energy: -81.903303 where: bonds (distance) C4'-P energy: -11.424 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -25.207 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -268.329553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.329553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.722565 (E_RNA) where: Base-Base interactions energy: -177.106 where: short stacking energy: -74.531 Base-Backbone interact. energy: -0.004 local terms energy: -91.612675 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -24.198 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: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -241.719824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.719824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.549297 (E_RNA) where: Base-Base interactions energy: -163.671 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.540 local terms energy: -81.338525 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -24.561 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -300.644902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.644902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.696858 (E_RNA) where: Base-Base interactions energy: -207.287 where: short stacking energy: -85.364 Base-Backbone interact. energy: -0.004 local terms energy: -93.405558 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -27.484 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: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -299.340413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.340413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428424 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -90.171 Base-Backbone interact. energy: -0.083 local terms energy: -92.939794 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -26.903 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -293.500206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.500206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.589765 (E_RNA) where: Base-Base interactions energy: -208.052 where: short stacking energy: -88.295 Base-Backbone interact. energy: -0.001 local terms energy: -85.536809 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -21.668 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -297.040497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.040497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.164630 (E_RNA) where: Base-Base interactions energy: -207.393 where: short stacking energy: -90.211 Base-Backbone interact. energy: -0.001 local terms energy: -89.770605 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -285.840501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.840501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.974866 (E_RNA) where: Base-Base interactions energy: -198.686 where: short stacking energy: -79.835 Base-Backbone interact. energy: -0.003 local terms energy: -87.285957 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -25.799 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -281.822018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.822018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.981065 (E_RNA) where: Base-Base interactions energy: -193.405 where: short stacking energy: -81.927 Base-Backbone interact. energy: -0.050 local terms energy: -88.526066 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -274.722212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.722212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.747772 (E_RNA) where: Base-Base interactions energy: -186.784 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.400 local terms energy: -87.564277 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -26.673 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: 10 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -277.625685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.625685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.990866 (E_RNA) where: Base-Base interactions energy: -191.558 where: short stacking energy: -84.100 Base-Backbone interact. energy: -0.052 local terms energy: -86.380932 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -27.989 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -278.699900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.699900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.916373 (E_RNA) where: Base-Base interactions energy: -190.000 where: short stacking energy: -82.284 Base-Backbone interact. energy: -0.101 local terms energy: -88.815393 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -8.809 tors. eta vs tors. theta energy: -28.863 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -240.051043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.051043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.244423 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -65.956 Base-Backbone interact. energy: -0.014 local terms energy: -81.417949 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -307.507035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.507035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.521549 (E_RNA) where: Base-Base interactions energy: -207.925 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.367 local terms energy: -99.229277 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -29.483 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: 6 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -299.643107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.643107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.676641 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -87.451 Base-Backbone interact. energy: 0.758 local terms energy: -98.223656 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -27.963 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -293.753356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.753356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.939728 (E_RNA) where: Base-Base interactions energy: -196.590 where: short stacking energy: -88.571 Base-Backbone interact. energy: -0.016 local terms energy: -97.334247 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -27.176 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: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -286.832969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.832969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.862131 (E_RNA) where: Base-Base interactions energy: -198.532 where: short stacking energy: -88.492 Base-Backbone interact. energy: -0.128 local terms energy: -88.202606 where: bonds (distance) C4'-P energy: -18.514 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -287.254828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.254828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.447676 (E_RNA) where: Base-Base interactions energy: -199.495 where: short stacking energy: -85.678 Base-Backbone interact. energy: -0.002 local terms energy: -87.950307 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -26.997 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: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -280.593993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.593993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.647530 (E_RNA) where: Base-Base interactions energy: -198.393 where: short stacking energy: -82.139 Base-Backbone interact. energy: -0.581 local terms energy: -81.673975 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -24.918 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: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -271.776519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.776519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.921395 (E_RNA) where: Base-Base interactions energy: -184.683 where: short stacking energy: -82.362 Base-Backbone interact. energy: -0.618 local terms energy: -86.620079 where: bonds (distance) C4'-P energy: -18.075 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -21.681 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: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -273.508407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.508407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.563082 (E_RNA) where: Base-Base interactions energy: -192.401 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.003 local terms energy: -81.158747 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -9.065 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -27.418 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: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -272.906517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.906517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.532837 (E_RNA) where: Base-Base interactions energy: -181.045 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.104 local terms energy: -92.383617 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -24.890 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: 10, replica: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -263.970281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.970281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.229397 (E_RNA) where: Base-Base interactions energy: -179.485 where: short stacking energy: -76.531 Base-Backbone interact. energy: -0.014 local terms energy: -84.730761 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -25.342 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: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -302.360956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.360956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.456847 (E_RNA) where: Base-Base interactions energy: -205.561 where: short stacking energy: -86.589 Base-Backbone interact. energy: -0.002 local terms energy: -96.894633 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -28.550 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -302.626671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.626671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.733989 (E_RNA) where: Base-Base interactions energy: -208.745 where: short stacking energy: -92.144 Base-Backbone interact. energy: -0.101 local terms energy: -93.888168 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -293.767501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.767501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.881575 (E_RNA) where: Base-Base interactions energy: -203.606 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.093 local terms energy: -90.182622 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -294.170802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.170802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.395887 (E_RNA) where: Base-Base interactions energy: -201.875 where: short stacking energy: -88.964 Base-Backbone interact. energy: -0.001 local terms energy: -92.519703 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -25.457 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: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -281.890843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.890843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.352327 (E_RNA) where: Base-Base interactions energy: -190.759 where: short stacking energy: -83.300 Base-Backbone interact. energy: -0.003 local terms energy: -91.589885 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -17.231 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -26.949 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: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -289.648295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.648295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676844 (E_RNA) where: Base-Base interactions energy: -199.739 where: short stacking energy: -81.915 Base-Backbone interact. energy: -0.086 local terms energy: -89.851559 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -29.320 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -278.052385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.052385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.242282 (E_RNA) where: Base-Base interactions energy: -198.745 where: short stacking energy: -88.004 Base-Backbone interact. energy: -0.127 local terms energy: -79.369709 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -26.919 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: 289 Temperature: 1.250000 Total energy: -287.034134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.034134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.122251 (E_RNA) where: Base-Base interactions energy: -201.319 where: short stacking energy: -85.311 Base-Backbone interact. energy: 0.881 local terms energy: -86.684270 where: bonds (distance) C4'-P energy: -11.956 bonds (distance) P-C4' energy: -18.334 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -22.888 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: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -272.205415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.205415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.493591 (E_RNA) where: Base-Base interactions energy: -179.691 where: short stacking energy: -76.437 Base-Backbone interact. energy: 0.494 local terms energy: -93.295895 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -24.686 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: 289 Temperature: 1.350000 Total energy: -259.218744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.218744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.518057 (E_RNA) where: Base-Base interactions energy: -181.727 where: short stacking energy: -70.224 Base-Backbone interact. energy: 0.345 local terms energy: -78.136067 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -302.454216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.454216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.551322 (E_RNA) where: Base-Base interactions energy: -205.648 where: short stacking energy: -88.524 Base-Backbone interact. energy: -0.654 local terms energy: -96.248933 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -28.699 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: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -295.477644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.477644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.608654 (E_RNA) where: Base-Base interactions energy: -204.631 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.014 local terms energy: -90.964098 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -300.507457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.507457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.711114 (E_RNA) where: Base-Base interactions energy: -207.593 where: short stacking energy: -86.019 Base-Backbone interact. energy: 0.093 local terms energy: -93.211895 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -26.967 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: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -292.628690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.628690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.683257 (E_RNA) where: Base-Base interactions energy: -199.613 where: short stacking energy: -88.390 Base-Backbone interact. energy: -0.006 local terms energy: -93.064253 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.742 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: 290 Temperature: 1.100000 Total energy: -281.398596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.398596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.468138 (E_RNA) where: Base-Base interactions energy: -191.090 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.404 local terms energy: -89.973823 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -24.858 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -283.844779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.844779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.126924 (E_RNA) where: Base-Base interactions energy: -191.614 where: short stacking energy: -79.795 Base-Backbone interact. energy: -1.200 local terms energy: -91.313379 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -26.061 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -283.328269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.328269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.761055 (E_RNA) where: Base-Base interactions energy: -192.857 where: short stacking energy: -86.586 Base-Backbone interact. energy: -0.004 local terms energy: -90.900369 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -28.467 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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -269.126453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.126453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.394640 (E_RNA) where: Base-Base interactions energy: -189.718 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.006 local terms energy: -79.670441 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -24.448 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -269.642431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.642431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.905608 (E_RNA) where: Base-Base interactions energy: -187.784 where: short stacking energy: -77.850 Base-Backbone interact. energy: -0.005 local terms energy: -82.116419 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.094 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -26.354 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -255.598669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.598669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.944850 (E_RNA) where: Base-Base interactions energy: -177.053 where: short stacking energy: -75.346 Base-Backbone interact. energy: -0.001 local terms energy: -78.890984 where: bonds (distance) C4'-P energy: -8.550 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -25.659 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -302.895854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.895854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.949818 (E_RNA) where: Base-Base interactions energy: -201.909 where: short stacking energy: -90.183 Base-Backbone interact. energy: -0.097 local terms energy: -100.944084 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -300.978885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.978885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.097511 (E_RNA) where: Base-Base interactions energy: -212.436 where: short stacking energy: -90.784 Base-Backbone interact. energy: -0.052 local terms energy: -88.609754 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -25.383 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: 291 Temperature: 1.000000 Total energy: -291.971880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.971880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.105061 (E_RNA) where: Base-Base interactions energy: -193.251 where: short stacking energy: -82.402 Base-Backbone interact. energy: -0.065 local terms energy: -98.788648 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -26.719 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: 291 Temperature: 1.050000 Total energy: -289.174322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.174322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.436005 (E_RNA) where: Base-Base interactions energy: -200.775 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.078 local terms energy: -88.583453 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -281.306369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.306369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.439069 (E_RNA) where: Base-Base interactions energy: -192.715 where: short stacking energy: -82.928 Base-Backbone interact. energy: -0.001 local terms energy: -88.722311 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -24.985 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -288.813392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.813392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.088498 (E_RNA) where: Base-Base interactions energy: -191.588 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.578 local terms energy: -96.922041 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -28.440 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -280.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.282769 (E_RNA) where: Base-Base interactions energy: -191.522 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.555 local terms energy: -89.205977 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -4.836 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -276.924348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.924348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.391767 (E_RNA) where: Base-Base interactions energy: -197.363 where: short stacking energy: -84.756 Base-Backbone interact. energy: -0.121 local terms energy: -79.907917 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -25.753 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -269.839309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.839309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.236234 (E_RNA) where: Base-Base interactions energy: -182.661 where: short stacking energy: -80.278 Base-Backbone interact. energy: -0.002 local terms energy: -87.572992 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -25.458 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: 291 Temperature: 1.350000 Total energy: -265.721645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.721645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.117820 (E_RNA) where: Base-Base interactions energy: -180.909 where: short stacking energy: -79.516 Base-Backbone interact. energy: -0.126 local terms energy: -85.082526 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -10.479 tors. eta vs tors. theta energy: -23.641 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: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -300.870614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.870614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.934678 (E_RNA) where: Base-Base interactions energy: -207.785 where: short stacking energy: -88.633 Base-Backbone interact. energy: 0.004 local terms energy: -93.154164 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -23.526 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -301.661757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.661757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.732770 (E_RNA) where: Base-Base interactions energy: -207.163 where: short stacking energy: -88.709 Base-Backbone interact. energy: -0.003 local terms energy: -94.566908 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -27.788 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -291.581336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.581336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.814021 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -88.362 Base-Backbone interact. energy: -0.780 local terms energy: -86.255886 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -294.263155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.263155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.545768 (E_RNA) where: Base-Base interactions energy: -203.899 where: short stacking energy: -89.909 Base-Backbone interact. energy: -0.105 local terms energy: -90.541755 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -18.785 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -28.000 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: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -286.300183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.300183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.439551 (E_RNA) where: Base-Base interactions energy: -190.425 where: short stacking energy: -85.188 Base-Backbone interact. energy: -0.082 local terms energy: -95.932476 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -28.394 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: 292 Temperature: 1.150000 Total energy: -282.165834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.165834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.548495 (E_RNA) where: Base-Base interactions energy: -194.583 where: short stacking energy: -79.779 Base-Backbone interact. energy: -0.070 local terms energy: -87.894942 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -287.551499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.551499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.129044 (E_RNA) where: Base-Base interactions energy: -194.751 where: short stacking energy: -86.640 Base-Backbone interact. energy: -0.034 local terms energy: -93.344200 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -28.011 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: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -270.204356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.204356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.236314 (E_RNA) where: Base-Base interactions energy: -186.907 where: short stacking energy: -78.838 Base-Backbone interact. energy: 0.171 local terms energy: -83.500650 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -13.345 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -25.929 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: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -262.289606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.289606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.580607 (E_RNA) where: Base-Base interactions energy: -192.735 where: short stacking energy: -81.469 Base-Backbone interact. energy: -0.035 local terms energy: -69.810582 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -6.003 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -261.049282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.049282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.093295 (E_RNA) where: Base-Base interactions energy: -184.973 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.004 local terms energy: -76.116040 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -12.041 flat angles C4'-P-C4' energy: -14.963 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -304.994351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.994351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.076043 (E_RNA) where: Base-Base interactions energy: -211.856 where: short stacking energy: -94.389 Base-Backbone interact. energy: -0.092 local terms energy: -93.128214 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -27.285 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -299.072097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.072097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.161526 (E_RNA) where: Base-Base interactions energy: -209.037 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.103 local terms energy: -90.021794 where: bonds (distance) C4'-P energy: -20.253 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -24.327 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: 293 Temperature: 1.000000 Total energy: -299.782595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.782595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.802161 (E_RNA) where: Base-Base interactions energy: -207.073 where: short stacking energy: -89.431 Base-Backbone interact. energy: -0.001 local terms energy: -92.728810 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -26.040 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: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -290.653110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.653110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.015404 (E_RNA) where: Base-Base interactions energy: -196.547 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.099 local terms energy: -94.369897 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -28.198 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -286.241579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.241579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.301945 (E_RNA) where: Base-Base interactions energy: -195.075 where: short stacking energy: -83.410 Base-Backbone interact. energy: -0.039 local terms energy: -91.187277 where: bonds (distance) C4'-P energy: -12.002 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -26.840 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: 293 Temperature: 1.150000 Total energy: -285.538779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.538779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.912639 (E_RNA) where: Base-Base interactions energy: -195.271 where: short stacking energy: -85.568 Base-Backbone interact. energy: -0.355 local terms energy: -90.286779 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -26.797 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: 293 Temperature: 1.200000 Total energy: -276.568267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.568267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.737960 (E_RNA) where: Base-Base interactions energy: -188.824 where: short stacking energy: -85.147 Base-Backbone interact. energy: -0.965 local terms energy: -86.949576 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -25.078 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: 7 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -276.611376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.611376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.808350 (E_RNA) where: Base-Base interactions energy: -191.220 where: short stacking energy: -79.197 Base-Backbone interact. energy: -0.031 local terms energy: -85.557259 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -26.269 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -275.144677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.144677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.364145 (E_RNA) where: Base-Base interactions energy: -189.133 where: short stacking energy: -81.182 Base-Backbone interact. energy: -0.019 local terms energy: -86.212098 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -13.962 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -226.453730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.453730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.914720 (E_RNA) where: Base-Base interactions energy: -146.935 where: short stacking energy: -62.921 Base-Backbone interact. energy: -0.763 local terms energy: -83.216354 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -19.645 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -16.011 Dist. restrs. and SS energy: 4.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -303.702608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.702608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.904140 (E_RNA) where: Base-Base interactions energy: -207.736 where: short stacking energy: -92.036 Base-Backbone interact. energy: -0.489 local terms energy: -95.678591 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -28.483 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: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -294.463826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.463826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.644593 (E_RNA) where: Base-Base interactions energy: -199.727 where: short stacking energy: -88.646 Base-Backbone interact. energy: -0.003 local terms energy: -94.914921 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -28.342 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: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -298.047708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.047708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.115644 (E_RNA) where: Base-Base interactions energy: -211.616 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.321 local terms energy: -86.178637 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -26.368 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: 5 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -288.535708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.535708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.880969 (E_RNA) where: Base-Base interactions energy: -196.273 where: short stacking energy: -84.643 Base-Backbone interact. energy: -0.199 local terms energy: -92.408951 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -28.570 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: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -284.067435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.067435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.130911 (E_RNA) where: Base-Base interactions energy: -198.376 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.048 local terms energy: -85.706407 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -278.841055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.841055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.363302 (E_RNA) where: Base-Base interactions energy: -186.200 where: short stacking energy: -80.634 Base-Backbone interact. energy: -0.004 local terms energy: -93.159630 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -24.907 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -271.617750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.617750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.918447 (E_RNA) where: Base-Base interactions energy: -182.517 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.032 local terms energy: -89.369538 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -25.916 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -273.839952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.839952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.374794 (E_RNA) where: Base-Base interactions energy: -183.532 where: short stacking energy: -76.728 Base-Backbone interact. energy: -0.024 local terms energy: -90.818181 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -269.054716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.054716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.524573 (E_RNA) where: Base-Base interactions energy: -184.385 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.124 local terms energy: -85.015733 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -24.426 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: 10, replica: 10 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -234.455248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.455248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.636630 (E_RNA) where: Base-Base interactions energy: -150.989 where: short stacking energy: -62.353 Base-Backbone interact. energy: -0.050 local terms energy: -86.598363 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 3.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -303.552518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.552518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.644557 (E_RNA) where: Base-Base interactions energy: -206.200 where: short stacking energy: -90.702 Base-Backbone interact. energy: -0.133 local terms energy: -97.312099 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -26.089 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: 295 Temperature: 0.950000 Total energy: -298.732074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.732074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.913875 (E_RNA) where: Base-Base interactions energy: -203.256 where: short stacking energy: -91.739 Base-Backbone interact. energy: -0.005 local terms energy: -95.652551 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -28.547 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: 295 Temperature: 1.000000 Total energy: -303.628252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.628252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879229 (E_RNA) where: Base-Base interactions energy: -209.499 where: short stacking energy: -89.304 Base-Backbone interact. energy: -0.102 local terms energy: -94.278813 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -28.160 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: 295 Temperature: 1.050000 Total energy: -295.638448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.638448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.768329 (E_RNA) where: Base-Base interactions energy: -205.624 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.402 local terms energy: -89.742969 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: -24.364 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: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -295.110484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.110484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.406115 (E_RNA) where: Base-Base interactions energy: -201.548 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.029 local terms energy: -93.829086 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -277.050965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.050965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.174197 (E_RNA) where: Base-Base interactions energy: -194.456 where: short stacking energy: -83.260 Base-Backbone interact. energy: -0.004 local terms energy: -82.714403 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -13.555 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -21.899 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: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -279.551767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.551767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.660436 (E_RNA) where: Base-Base interactions energy: -188.179 where: short stacking energy: -84.543 Base-Backbone interact. energy: -0.589 local terms energy: -90.892460 where: bonds (distance) C4'-P energy: -16.315 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -27.420 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: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -280.903610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.903610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.016953 (E_RNA) where: Base-Base interactions energy: -197.066 where: short stacking energy: -79.070 Base-Backbone interact. energy: -0.081 local terms energy: -83.870020 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -26.289 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: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -263.964721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.964721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.369092 (E_RNA) where: Base-Base interactions energy: -184.180 where: short stacking energy: -76.665 Base-Backbone interact. energy: 0.428 local terms energy: -80.616492 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -255.576032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.576032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.586470 (E_RNA) where: Base-Base interactions energy: -171.742 where: short stacking energy: -85.322 Base-Backbone interact. energy: -0.009 local terms energy: -84.835052 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -8.235 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -28.161 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -300.296733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.296733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.507434 (E_RNA) where: Base-Base interactions energy: -206.964 where: short stacking energy: -91.262 Base-Backbone interact. energy: -0.076 local terms energy: -93.467959 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -26.866 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: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -302.438252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.438252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.527818 (E_RNA) where: Base-Base interactions energy: -206.156 where: short stacking energy: -80.856 Base-Backbone interact. energy: -0.001 local terms energy: -96.371318 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -24.489 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: 296 Temperature: 1.000000 Total energy: -287.731578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.731578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.810236 (E_RNA) where: Base-Base interactions energy: -200.090 where: short stacking energy: -83.886 Base-Backbone interact. energy: -0.002 local terms energy: -87.718295 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -289.608651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.608651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.097248 (E_RNA) where: Base-Base interactions energy: -201.432 where: short stacking energy: -84.930 Base-Backbone interact. energy: -0.005 local terms energy: -88.660032 where: bonds (distance) C4'-P energy: -18.278 bonds (distance) P-C4' energy: -11.522 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -25.473 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: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -287.839321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.839321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.064884 (E_RNA) where: Base-Base interactions energy: -198.433 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.200 local terms energy: -89.432016 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -26.446 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: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -281.975433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.975433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.104923 (E_RNA) where: Base-Base interactions energy: -192.774 where: short stacking energy: -76.632 Base-Backbone interact. energy: -0.005 local terms energy: -89.325571 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -24.072 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: 296 Temperature: 1.200000 Total energy: -275.166879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.166879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.761992 (E_RNA) where: Base-Base interactions energy: -194.022 where: short stacking energy: -85.215 Base-Backbone interact. energy: -0.005 local terms energy: -81.735645 where: bonds (distance) C4'-P energy: -11.824 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -24.646 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: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -279.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.172975 (E_RNA) where: Base-Base interactions energy: -196.865 where: short stacking energy: -84.476 Base-Backbone interact. energy: -0.006 local terms energy: -83.302095 where: bonds (distance) C4'-P energy: -8.813 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -27.616 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -258.729998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.729998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.900411 (E_RNA) where: Base-Base interactions energy: -178.862 where: short stacking energy: -70.856 Base-Backbone interact. energy: -0.322 local terms energy: -79.715951 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -20.703 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -277.489140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.489140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.527630 (E_RNA) where: Base-Base interactions energy: -190.250 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.005 local terms energy: -87.272753 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -15.383 tors. eta vs tors. theta energy: -22.626 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: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -302.407083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.407083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.411257 (E_RNA) where: Base-Base interactions energy: -203.125 where: short stacking energy: -91.730 Base-Backbone interact. energy: -0.004 local terms energy: -99.282984 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -28.952 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: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -299.530220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.530220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.641882 (E_RNA) where: Base-Base interactions energy: -201.388 where: short stacking energy: -84.691 Base-Backbone interact. energy: -0.001 local terms energy: -98.253255 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -26.123 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -291.926689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.926689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.003284 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -87.468 Base-Backbone interact. energy: 0.942 local terms energy: -90.864326 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -290.466414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.466414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.651646 (E_RNA) where: Base-Base interactions energy: -204.196 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.085 local terms energy: -86.370225 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -25.505 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -288.732026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.732026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.883959 (E_RNA) where: Base-Base interactions energy: -197.287 where: short stacking energy: -85.064 Base-Backbone interact. energy: -0.003 local terms energy: -91.593752 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -12.970 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -29.270 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: 297 Temperature: 1.150000 Total energy: -284.101835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.101835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.161915 (E_RNA) where: Base-Base interactions energy: -191.648 where: short stacking energy: -79.728 Base-Backbone interact. energy: -0.001 local terms energy: -92.513398 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -25.633 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: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -281.969581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.969581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.127020 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.270 local terms energy: -84.728509 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -270.925810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.925810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.736284 (E_RNA) where: Base-Base interactions energy: -185.080 where: short stacking energy: -83.174 Base-Backbone interact. energy: -0.244 local terms energy: -86.411970 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -23.502 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: 9, replica: 10 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -268.264603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.264603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.401303 (E_RNA) where: Base-Base interactions energy: -195.117 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.023 local terms energy: -73.261732 where: bonds (distance) C4'-P energy: -9.624 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -5.346 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -264.015962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.015962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.181161 (E_RNA) where: Base-Base interactions energy: -180.403 where: short stacking energy: -69.189 Base-Backbone interact. energy: -0.156 local terms energy: -83.621983 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -22.483 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: 298 Temperature: 0.900000 Total energy: -304.939056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.939056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.116807 (E_RNA) where: Base-Base interactions energy: -205.684 where: short stacking energy: -89.231 Base-Backbone interact. energy: -0.082 local terms energy: -99.350062 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -27.117 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -296.764023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.764023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.847158 (E_RNA) where: Base-Base interactions energy: -206.478 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.156 local terms energy: -90.212809 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -26.573 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -297.144200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.144200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.209533 (E_RNA) where: Base-Base interactions energy: -201.722 where: short stacking energy: -92.954 Base-Backbone interact. energy: -0.096 local terms energy: -95.391458 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -26.719 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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -284.148498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.148498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.297311 (E_RNA) where: Base-Base interactions energy: -195.434 where: short stacking energy: -85.427 Base-Backbone interact. energy: -0.240 local terms energy: -88.622613 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -27.886 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: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -284.204414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.204414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.431939 (E_RNA) where: Base-Base interactions energy: -204.273 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.141 local terms energy: -80.017843 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -24.739 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: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -279.746935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.746935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.161217 (E_RNA) where: Base-Base interactions energy: -191.966 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.002 local terms energy: -88.193882 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.573 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -24.167 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -286.052564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.052564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.156340 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.172 local terms energy: -84.207326 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -28.949 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -276.981353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.981353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.021329 (E_RNA) where: Base-Base interactions energy: -182.016 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.045 local terms energy: -94.960114 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -26.311 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: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -275.090401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.090401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.453467 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -73.547 Base-Backbone interact. energy: -0.237 local terms energy: -90.068486 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -26.152 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -259.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.452252 (E_RNA) where: Base-Base interactions energy: -184.084 where: short stacking energy: -81.891 Base-Backbone interact. energy: -0.125 local terms energy: -76.243166 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -11.267 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -23.317 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -303.953709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.953709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.026539 (E_RNA) where: Base-Base interactions energy: -212.544 where: short stacking energy: -92.835 Base-Backbone interact. energy: -0.094 local terms energy: -91.387819 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -18.796 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -302.153047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.153047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.260525 (E_RNA) where: Base-Base interactions energy: -207.081 where: short stacking energy: -93.223 Base-Backbone interact. energy: -0.010 local terms energy: -95.169523 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -30.009 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: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -299.469543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.469543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.777831 (E_RNA) where: Base-Base interactions energy: -202.667 where: short stacking energy: -84.768 Base-Backbone interact. energy: -0.388 local terms energy: -96.722692 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -292.964407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.964407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.984931 (E_RNA) where: Base-Base interactions energy: -198.445 where: short stacking energy: -86.900 Base-Backbone interact. energy: -0.432 local terms energy: -94.108140 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -26.428 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: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -284.312734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.312734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.690546 (E_RNA) where: Base-Base interactions energy: -192.394 where: short stacking energy: -81.959 Base-Backbone interact. energy: -0.001 local terms energy: -92.295165 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -25.370 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: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -275.224340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.224340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.508957 (E_RNA) where: Base-Base interactions energy: -188.949 where: short stacking energy: -84.129 Base-Backbone interact. energy: 0.255 local terms energy: -86.814014 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -276.537675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.537675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.672310 (E_RNA) where: Base-Base interactions energy: -189.981 where: short stacking energy: -74.852 Base-Backbone interact. energy: -0.573 local terms energy: -86.119061 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -274.993992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.107734 (E_RNA) where: Base-Base interactions energy: -194.308 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.008 local terms energy: -80.791232 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -26.588 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: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -270.624781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.624781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.001259 (E_RNA) where: Base-Base interactions energy: -186.882 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.240 local terms energy: -83.879402 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -25.642 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -284.585296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.585296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.647511 (E_RNA) where: Base-Base interactions energy: -197.229 where: short stacking energy: -85.435 Base-Backbone interact. energy: 0.694 local terms energy: -88.112727 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -306.812013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.812013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.877743 (E_RNA) where: Base-Base interactions energy: -208.163 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.010 local terms energy: -98.705328 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -26.291 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: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -298.208955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.208955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.295766 (E_RNA) where: Base-Base interactions energy: -203.595 where: short stacking energy: -93.326 Base-Backbone interact. energy: -0.018 local terms energy: -94.683143 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -24.869 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -285.485648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.485648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.524145 (E_RNA) where: Base-Base interactions energy: -197.094 where: short stacking energy: -88.186 Base-Backbone interact. energy: -0.119 local terms energy: -88.311178 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -24.043 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: 8 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -297.100882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.100882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.232792 (E_RNA) where: Base-Base interactions energy: -200.628 where: short stacking energy: -88.950 Base-Backbone interact. energy: 0.226 local terms energy: -96.830732 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: -25.044 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -287.306659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.306659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.765386 (E_RNA) where: Base-Base interactions energy: -199.197 where: short stacking energy: -79.603 Base-Backbone interact. energy: -0.008 local terms energy: -88.560007 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -281.892975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.892975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.038550 (E_RNA) where: Base-Base interactions energy: -200.335 where: short stacking energy: -84.295 Base-Backbone interact. energy: -0.001 local terms energy: -81.703273 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -25.729 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: 300 Temperature: 1.200000 Total energy: -277.767328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.767328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.908960 (E_RNA) where: Base-Base interactions energy: -189.436 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.120 local terms energy: -88.352432 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -269.978879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.978879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.058608 (E_RNA) where: Base-Base interactions energy: -194.323 where: short stacking energy: -79.387 Base-Backbone interact. energy: -0.102 local terms energy: -75.633100 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -7.099 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -24.855 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: 300 Temperature: 1.300000 Total energy: -273.908721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.908721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.122629 (E_RNA) where: Base-Base interactions energy: -194.376 where: short stacking energy: -84.322 Base-Backbone interact. energy: -0.313 local terms energy: -79.433057 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -10.953 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -268.621909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.621909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.843190 (E_RNA) where: Base-Base interactions energy: -186.275 where: short stacking energy: -80.659 Base-Backbone interact. energy: -0.104 local terms energy: -82.464354 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -23.280 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: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -302.777819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.777819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.864421 (E_RNA) where: Base-Base interactions energy: -209.349 where: short stacking energy: -89.216 Base-Backbone interact. energy: -0.290 local terms energy: -93.226014 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -293.313073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.313073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.648503 (E_RNA) where: Base-Base interactions energy: -199.076 where: short stacking energy: -83.831 Base-Backbone interact. energy: -0.494 local terms energy: -94.079102 where: bonds (distance) C4'-P energy: -10.790 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -28.038 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: 301 Temperature: 1.000000 Total energy: -294.825123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.825123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.899460 (E_RNA) where: Base-Base interactions energy: -195.626 where: short stacking energy: -86.513 Base-Backbone interact. energy: -0.790 local terms energy: -98.483734 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -28.535 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -291.390955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.390955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.458375 (E_RNA) where: Base-Base interactions energy: -203.924 where: short stacking energy: -88.013 Base-Backbone interact. energy: -0.010 local terms energy: -87.524529 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -25.477 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -292.764108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.764108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.855388 (E_RNA) where: Base-Base interactions energy: -208.825 where: short stacking energy: -89.262 Base-Backbone interact. energy: -0.001 local terms energy: -84.029077 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -281.979894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.979894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.035323 (E_RNA) where: Base-Base interactions energy: -193.959 where: short stacking energy: -85.489 Base-Backbone interact. energy: -0.000 local terms energy: -88.076013 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -284.826776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.826776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.005077 (E_RNA) where: Base-Base interactions energy: -196.345 where: short stacking energy: -85.160 Base-Backbone interact. energy: -0.015 local terms energy: -88.644368 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -26.395 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -274.312758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.312758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.249909 (E_RNA) where: Base-Base interactions energy: -185.514 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.336 local terms energy: -89.399962 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -24.284 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: 6 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -274.786641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.786641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.272125 (E_RNA) where: Base-Base interactions energy: -192.058 where: short stacking energy: -78.963 Base-Backbone interact. energy: -0.004 local terms energy: -83.210111 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -25.481 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -262.356860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.356860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.358439 (E_RNA) where: Base-Base interactions energy: -188.332 where: short stacking energy: -76.827 Base-Backbone interact. energy: -0.045 local terms energy: -73.981011 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -21.416 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -307.807573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.807573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.880684 (E_RNA) where: Base-Base interactions energy: -214.021 where: short stacking energy: -93.776 Base-Backbone interact. energy: -0.004 local terms energy: -93.855859 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -26.791 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -298.266914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.266914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.616451 (E_RNA) where: Base-Base interactions energy: -202.121 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.013 local terms energy: -96.482382 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -25.177 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: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -291.609065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.609065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.885477 (E_RNA) where: Base-Base interactions energy: -196.489 where: short stacking energy: -83.176 Base-Backbone interact. energy: -0.651 local terms energy: -94.745511 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -27.332 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: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -288.415638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.415638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.438768 (E_RNA) where: Base-Base interactions energy: -200.275 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.619 local terms energy: -87.543970 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -24.429 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: 302 Temperature: 1.100000 Total energy: -289.523487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.523487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.772359 (E_RNA) where: Base-Base interactions energy: -204.052 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.006 local terms energy: -85.714486 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -26.317 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -278.129643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.129643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.609443 (E_RNA) where: Base-Base interactions energy: -200.018 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.001 local terms energy: -78.590274 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -15.496 flat angles P-C4'-P energy: -6.916 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -283.070250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.070250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.329807 (E_RNA) where: Base-Base interactions energy: -201.349 where: short stacking energy: -88.960 Base-Backbone interact. energy: -0.004 local terms energy: -81.977306 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -27.531 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -274.201129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.201129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.574863 (E_RNA) where: Base-Base interactions energy: -187.627 where: short stacking energy: -78.284 Base-Backbone interact. energy: -0.090 local terms energy: -86.858204 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -25.344 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: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -269.572281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.572281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.847800 (E_RNA) where: Base-Base interactions energy: -175.193 where: short stacking energy: -71.819 Base-Backbone interact. energy: -0.030 local terms energy: -94.624139 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -25.852 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -264.192450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.192450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.017995 (E_RNA) where: Base-Base interactions energy: -183.816 where: short stacking energy: -83.094 Base-Backbone interact. energy: -0.376 local terms energy: -80.825574 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -301.681851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.681851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.823498 (E_RNA) where: Base-Base interactions energy: -202.482 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.280 local terms energy: -99.062292 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -27.140 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -298.809245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.809245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.826059 (E_RNA) where: Base-Base interactions energy: -210.088 where: short stacking energy: -94.625 Base-Backbone interact. energy: -0.003 local terms energy: -88.735073 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -29.322 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: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -293.131952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.131952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.316238 (E_RNA) where: Base-Base interactions energy: -200.405 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.089 local terms energy: -92.821934 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -27.772 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: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -294.447725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.447725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.547231 (E_RNA) where: Base-Base interactions energy: -201.363 where: short stacking energy: -81.596 Base-Backbone interact. energy: -0.135 local terms energy: -93.049216 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -287.032182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.032182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.177600 (E_RNA) where: Base-Base interactions energy: -202.582 where: short stacking energy: -86.649 Base-Backbone interact. energy: -0.003 local terms energy: -84.591793 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -277.990715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.990715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.388974 (E_RNA) where: Base-Base interactions energy: -188.855 where: short stacking energy: -79.987 Base-Backbone interact. energy: -0.033 local terms energy: -89.501123 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -24.901 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: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -275.467473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.467473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.677740 (E_RNA) where: Base-Base interactions energy: -191.559 where: short stacking energy: -82.305 Base-Backbone interact. energy: -0.217 local terms energy: -83.901361 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -11.186 flat angles C4'-P-C4' energy: -19.163 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -26.878 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -282.138838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.138838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.280127 (E_RNA) where: Base-Base interactions energy: -197.808 where: short stacking energy: -84.024 Base-Backbone interact. energy: -0.661 local terms energy: -83.811749 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -266.605870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.605870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.686720 (E_RNA) where: Base-Base interactions energy: -175.684 where: short stacking energy: -77.402 Base-Backbone interact. energy: 0.047 local terms energy: -92.049713 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -26.563 Dist. restrs. and SS energy: 1.081 (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: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -273.861700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.861700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.149426 (E_RNA) where: Base-Base interactions energy: -187.788 where: short stacking energy: -78.667 Base-Backbone interact. energy: -0.587 local terms energy: -85.774337 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -24.728 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -300.068060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.068060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.201070 (E_RNA) where: Base-Base interactions energy: -211.971 where: short stacking energy: -89.186 Base-Backbone interact. energy: -0.000 local terms energy: -88.230262 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -25.596 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: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -301.868234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.868234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.952373 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.118 local terms energy: -97.169135 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -301.046230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.046230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.046725 (E_RNA) where: Base-Base interactions energy: -207.442 where: short stacking energy: -86.013 Base-Backbone interact. energy: -0.494 local terms energy: -93.111104 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -27.925 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: 304 Temperature: 1.050000 Total energy: -291.318220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.318220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.567043 (E_RNA) where: Base-Base interactions energy: -205.774 where: short stacking energy: -90.004 Base-Backbone interact. energy: -1.054 local terms energy: -84.739136 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -285.959326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.959326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.991185 (E_RNA) where: Base-Base interactions energy: -200.303 where: short stacking energy: -82.088 Base-Backbone interact. energy: -0.590 local terms energy: -85.097324 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -5.062 tors. eta vs tors. theta energy: -26.938 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: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -286.303088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.303088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.417098 (E_RNA) where: Base-Base interactions energy: -198.705 where: short stacking energy: -87.793 Base-Backbone interact. energy: -0.193 local terms energy: -87.518857 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -279.761426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.761426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.123322 (E_RNA) where: Base-Base interactions energy: -185.547 where: short stacking energy: -80.554 Base-Backbone interact. energy: -0.015 local terms energy: -94.561501 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -26.380 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: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -275.517052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.517052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.056542 (E_RNA) where: Base-Base interactions energy: -180.405 where: short stacking energy: -79.639 Base-Backbone interact. energy: -0.311 local terms energy: -95.340188 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -24.742 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -264.958264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.958264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.086876 (E_RNA) where: Base-Base interactions energy: -191.304 where: short stacking energy: -78.212 Base-Backbone interact. energy: -0.154 local terms energy: -73.629213 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -12.870 flat angles P-C4'-P energy: -3.958 tors. eta vs tors. theta energy: -25.853 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -261.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.266630 (E_RNA) where: Base-Base interactions energy: -179.777 where: short stacking energy: -75.128 Base-Backbone interact. energy: -0.627 local terms energy: -80.862397 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -23.982 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -297.689269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.689269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.849457 (E_RNA) where: Base-Base interactions energy: -201.815 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.243 local terms energy: -95.791519 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -26.212 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: 305 Temperature: 0.950000 Total energy: -296.943191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.943191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.056444 (E_RNA) where: Base-Base interactions energy: -202.928 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.003 local terms energy: -94.126065 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -27.137 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: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -295.913658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.913658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.966816 (E_RNA) where: Base-Base interactions energy: -205.650 where: short stacking energy: -90.365 Base-Backbone interact. energy: -0.240 local terms energy: -90.076515 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -27.259 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -291.440843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.440843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.572020 (E_RNA) where: Base-Base interactions energy: -200.597 where: short stacking energy: -82.554 Base-Backbone interact. energy: -0.003 local terms energy: -90.972255 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -12.769 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -290.763719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.763719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.954979 (E_RNA) where: Base-Base interactions energy: -198.928 where: short stacking energy: -80.665 Base-Backbone interact. energy: -0.000 local terms energy: -92.027270 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -26.841 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -282.784175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.784175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.934882 (E_RNA) where: Base-Base interactions energy: -195.981 where: short stacking energy: -83.786 Base-Backbone interact. energy: -0.024 local terms energy: -86.930285 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -276.662858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.662858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.273681 (E_RNA) where: Base-Base interactions energy: -186.159 where: short stacking energy: -82.982 Base-Backbone interact. energy: -0.046 local terms energy: -91.069383 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -27.737 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: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -276.242158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.242158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.535998 (E_RNA) where: Base-Base interactions energy: -189.452 where: short stacking energy: -80.320 Base-Backbone interact. energy: -0.049 local terms energy: -87.035541 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -25.433 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -266.215719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.215719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.319668 (E_RNA) where: Base-Base interactions energy: -184.288 where: short stacking energy: -78.056 Base-Backbone interact. energy: 0.634 local terms energy: -82.664946 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -14.055 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -26.217 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -268.334045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.334045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.467495 (E_RNA) where: Base-Base interactions energy: -183.753 where: short stacking energy: -75.958 Base-Backbone interact. energy: -0.030 local terms energy: -84.684075 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -26.387 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -294.338091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.338091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.479474 (E_RNA) where: Base-Base interactions energy: -203.795 where: short stacking energy: -85.909 Base-Backbone interact. energy: -0.000 local terms energy: -90.684337 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -298.867232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.867232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.003840 (E_RNA) where: Base-Base interactions energy: -204.566 where: short stacking energy: -84.578 Base-Backbone interact. energy: -0.123 local terms energy: -94.314863 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -28.945 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -291.035871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.035871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.315492 (E_RNA) where: Base-Base interactions energy: -203.478 where: short stacking energy: -86.589 Base-Backbone interact. energy: -0.263 local terms energy: -87.574333 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -291.276737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.276737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.416550 (E_RNA) where: Base-Base interactions energy: -207.956 where: short stacking energy: -91.938 Base-Backbone interact. energy: -0.000 local terms energy: -83.460272 where: bonds (distance) C4'-P energy: -17.790 bonds (distance) P-C4' energy: -10.095 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -282.907729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.907729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.265803 (E_RNA) where: Base-Base interactions energy: -194.525 where: short stacking energy: -86.184 Base-Backbone interact. energy: -0.018 local terms energy: -88.722749 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -278.910205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.910205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.071808 (E_RNA) where: Base-Base interactions energy: -196.181 where: short stacking energy: -88.007 Base-Backbone interact. energy: -0.100 local terms energy: -82.790843 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -27.906 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -278.058007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.058007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.328461 (E_RNA) where: Base-Base interactions energy: -194.148 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.128 local terms energy: -84.053061 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -3.286 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -271.019538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.019538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.180258 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -84.337 Base-Backbone interact. energy: -0.001 local terms energy: -81.593579 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -13.498 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -25.507 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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -264.865467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.865467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.035022 (E_RNA) where: Base-Base interactions energy: -182.248 where: short stacking energy: -81.810 Base-Backbone interact. energy: 0.314 local terms energy: -83.101493 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -270.137644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.008031 (E_RNA) where: Base-Base interactions energy: -191.872 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.080 local terms energy: -79.056026 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -23.083 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: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -297.960751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.960751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.069401 (E_RNA) where: Base-Base interactions energy: -200.418 where: short stacking energy: -89.749 Base-Backbone interact. energy: -0.001 local terms energy: -97.650909 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -20.769 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -26.969 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: 307 Temperature: 0.950000 Total energy: -297.299948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.299948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.405215 (E_RNA) where: Base-Base interactions energy: -207.665 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.635 local terms energy: -89.104603 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -297.911378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.911378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.035794 (E_RNA) where: Base-Base interactions energy: -202.472 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.008 local terms energy: -95.555075 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -24.869 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -292.415431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.415431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.625992 (E_RNA) where: Base-Base interactions energy: -198.067 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.338 local terms energy: -94.220409 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -290.521772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.521772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.783189 (E_RNA) where: Base-Base interactions energy: -201.501 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.050 local terms energy: -89.232391 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -27.743 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: 5 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -277.242322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.242322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.544792 (E_RNA) where: Base-Base interactions energy: -189.490 where: short stacking energy: -82.051 Base-Backbone interact. energy: -0.092 local terms energy: -87.962781 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -284.571867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.571867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.767979 (E_RNA) where: Base-Base interactions energy: -198.732 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.296 local terms energy: -85.740817 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -25.829 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -271.330508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.330508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.739930 (E_RNA) where: Base-Base interactions energy: -192.126 where: short stacking energy: -79.379 Base-Backbone interact. energy: -0.004 local terms energy: -79.609954 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -9.824 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -267.841880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.841880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.010607 (E_RNA) where: Base-Base interactions energy: -184.179 where: short stacking energy: -73.067 Base-Backbone interact. energy: -0.009 local terms energy: -83.822312 where: bonds (distance) C4'-P energy: -10.592 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -25.445 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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -266.590950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.590950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.748523 (E_RNA) where: Base-Base interactions energy: -186.029 where: short stacking energy: -80.761 Base-Backbone interact. energy: -0.005 local terms energy: -80.714857 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -19.015 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -22.036 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -300.248112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.248112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.355676 (E_RNA) where: Base-Base interactions energy: -213.627 where: short stacking energy: -95.513 Base-Backbone interact. energy: -0.001 local terms energy: -86.728173 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -25.103 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -304.031016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.031016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.167178 (E_RNA) where: Base-Base interactions energy: -209.492 where: short stacking energy: -90.645 Base-Backbone interact. energy: -0.001 local terms energy: -94.674104 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -295.745930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.745930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.105633 (E_RNA) where: Base-Base interactions energy: -201.992 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.093 local terms energy: -94.021546 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -288.438923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.438923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.795706 (E_RNA) where: Base-Base interactions energy: -197.514 where: short stacking energy: -85.295 Base-Backbone interact. energy: -0.008 local terms energy: -91.273294 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -25.005 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: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -295.101031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.101031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.370015 (E_RNA) where: Base-Base interactions energy: -199.556 where: short stacking energy: -85.184 Base-Backbone interact. energy: -0.125 local terms energy: -95.689049 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -24.966 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -270.718827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.718827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.523041 (E_RNA) where: Base-Base interactions energy: -187.363 where: short stacking energy: -82.486 Base-Backbone interact. energy: -0.339 local terms energy: -83.821895 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -23.459 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -280.436053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.436053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.730173 (E_RNA) where: Base-Base interactions energy: -192.721 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.010 local terms energy: -87.999398 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -268.795302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.795302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.614638 (E_RNA) where: Base-Base interactions energy: -184.353 where: short stacking energy: -80.319 Base-Backbone interact. energy: -1.814 local terms energy: -84.447641 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 1.819 (S_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: 308 Temperature: 1.300000 Total energy: -275.153523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.153523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.226630 (E_RNA) where: Base-Base interactions energy: -190.653 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.646 local terms energy: -83.927995 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -278.302805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.302805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.552428 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -84.760 Base-Backbone interact. energy: -0.286 local terms energy: -89.804644 where: bonds (distance) C4'-P energy: -18.295 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -24.612 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: 309 Temperature: 0.900000 Total energy: -299.434292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.434292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.720382 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -94.170 Base-Backbone interact. energy: -0.640 local terms energy: -91.319550 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -300.356239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.356239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.457402 (E_RNA) where: Base-Base interactions energy: -202.962 where: short stacking energy: -88.778 Base-Backbone interact. energy: -0.251 local terms energy: -97.244373 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -296.472219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.578925 (E_RNA) where: Base-Base interactions energy: -202.407 where: short stacking energy: -91.655 Base-Backbone interact. energy: -0.000 local terms energy: -94.171345 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -27.956 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: 309 Temperature: 1.050000 Total energy: -290.685121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.685121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.928892 (E_RNA) where: Base-Base interactions energy: -207.281 where: short stacking energy: -89.814 Base-Backbone interact. energy: -0.124 local terms energy: -83.523403 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -286.928656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.928656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.929871 (E_RNA) where: Base-Base interactions energy: -200.328 where: short stacking energy: -86.680 Base-Backbone interact. energy: -0.002 local terms energy: -86.600168 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -26.051 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: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -283.239415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.239415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.492187 (E_RNA) where: Base-Base interactions energy: -197.384 where: short stacking energy: -87.758 Base-Backbone interact. energy: -0.436 local terms energy: -85.672754 where: bonds (distance) C4'-P energy: -18.142 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -278.924351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.924351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.185517 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -82.450 Base-Backbone interact. energy: 0.297 local terms energy: -88.576244 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -26.040 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: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -272.771566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.771566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.463504 (E_RNA) where: Base-Base interactions energy: -188.126 where: short stacking energy: -83.710 Base-Backbone interact. energy: 2.027 local terms energy: -87.364292 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -272.963089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.963089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.855747 (E_RNA) where: Base-Base interactions energy: -181.015 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.517 local terms energy: -92.323738 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -255.320082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.320082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.045784 (E_RNA) where: Base-Base interactions energy: -181.138 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.041 local terms energy: -74.866997 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -303.803021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.803021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.923128 (E_RNA) where: Base-Base interactions energy: -210.374 where: short stacking energy: -91.206 Base-Backbone interact. energy: -0.003 local terms energy: -93.545893 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -25.064 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -299.406250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.406250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.532926 (E_RNA) where: Base-Base interactions energy: -204.424 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.734 local terms energy: -94.375091 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -25.780 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: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -292.661018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.661018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.706420 (E_RNA) where: Base-Base interactions energy: -202.146 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.050 local terms energy: -90.510339 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -29.446 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: 310 Temperature: 1.050000 Total energy: -293.978338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.978338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.258420 (E_RNA) where: Base-Base interactions energy: -200.174 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.000 local terms energy: -94.083969 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -24.093 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: 310 Temperature: 1.100000 Total energy: -284.115740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.115740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.423889 (E_RNA) where: Base-Base interactions energy: -190.495 where: short stacking energy: -83.056 Base-Backbone interact. energy: -0.310 local terms energy: -93.619075 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -283.416800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.416800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.595082 (E_RNA) where: Base-Base interactions energy: -191.689 where: short stacking energy: -83.261 Base-Backbone interact. energy: 0.007 local terms energy: -91.913006 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -276.349673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.349673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.412776 (E_RNA) where: Base-Base interactions energy: -196.415 where: short stacking energy: -79.814 Base-Backbone interact. energy: -0.375 local terms energy: -79.622688 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -25.189 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -278.052539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.052539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.221639 (E_RNA) where: Base-Base interactions energy: -193.745 where: short stacking energy: -80.363 Base-Backbone interact. energy: -0.473 local terms energy: -84.003962 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -274.151838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.151838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.065243 (E_RNA) where: Base-Base interactions energy: -189.615 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.222 local terms energy: -85.227739 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -279.418948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.418948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.525299 (E_RNA) where: Base-Base interactions energy: -199.683 where: short stacking energy: -87.611 Base-Backbone interact. energy: -0.079 local terms energy: -79.763115 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -11.232 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -28.441 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: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -305.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.810810 (E_RNA) where: Base-Base interactions energy: -209.718 where: short stacking energy: -87.147 Base-Backbone interact. energy: -0.253 local terms energy: -95.839147 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -305.291687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.291687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.575176 (E_RNA) where: Base-Base interactions energy: -201.597 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.022 local terms energy: -103.956138 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -294.482955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.482955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.541485 (E_RNA) where: Base-Base interactions energy: -205.836 where: short stacking energy: -86.579 Base-Backbone interact. energy: 0.340 local terms energy: -89.046153 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -26.379 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: 1 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -293.359158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.359158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.434401 (E_RNA) where: Base-Base interactions energy: -203.077 where: short stacking energy: -85.704 Base-Backbone interact. energy: 0.108 local terms energy: -90.465927 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -26.077 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -282.496697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.496697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.613452 (E_RNA) where: Base-Base interactions energy: -197.880 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.597 local terms energy: -84.136215 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -27.012 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: 311 Temperature: 1.150000 Total energy: -282.376534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.376534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.704729 (E_RNA) where: Base-Base interactions energy: -194.424 where: short stacking energy: -85.555 Base-Backbone interact. energy: -0.008 local terms energy: -88.272828 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -25.366 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -279.054922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.054922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.305589 (E_RNA) where: Base-Base interactions energy: -190.815 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.101 local terms energy: -88.390230 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -267.557528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.557528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.142074 (E_RNA) where: Base-Base interactions energy: -183.011 where: short stacking energy: -78.379 Base-Backbone interact. energy: -0.196 local terms energy: -84.934748 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -25.274 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: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -279.027388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.027388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.319848 (E_RNA) where: Base-Base interactions energy: -194.764 where: short stacking energy: -85.933 Base-Backbone interact. energy: -0.003 local terms energy: -84.553525 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -24.009 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: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -241.590766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.590766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.054026 (E_RNA) where: Base-Base interactions energy: -171.449 where: short stacking energy: -70.866 Base-Backbone interact. energy: -0.047 local terms energy: -70.557579 where: bonds (distance) C4'-P energy: -14.051 bonds (distance) P-C4' energy: -9.816 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -24.027 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: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -308.744148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.744148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.795620 (E_RNA) where: Base-Base interactions energy: -212.531 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.085 local terms energy: -96.179692 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -27.173 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -297.094935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.094935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.269490 (E_RNA) where: Base-Base interactions energy: -209.738 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.001 local terms energy: -87.530605 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -27.070 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: 312 Temperature: 1.000000 Total energy: -290.198841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.198841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.466986 (E_RNA) where: Base-Base interactions energy: -199.554 where: short stacking energy: -89.500 Base-Backbone interact. energy: -0.350 local terms energy: -90.562754 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -26.578 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: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -291.605443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.605443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.705370 (E_RNA) where: Base-Base interactions energy: -197.824 where: short stacking energy: -86.666 Base-Backbone interact. energy: -0.085 local terms energy: -93.796594 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -28.913 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: 312 Temperature: 1.100000 Total energy: -288.456747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.456747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.627831 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -82.595 Base-Backbone interact. energy: -0.355 local terms energy: -92.010994 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -11.051 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -27.998 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: 312 Temperature: 1.150000 Total energy: -283.200040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.200040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.463140 (E_RNA) where: Base-Base interactions energy: -194.003 where: short stacking energy: -79.673 Base-Backbone interact. energy: -0.005 local terms energy: -89.454680 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -11.576 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -26.272 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: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -276.730647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.730647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.798808 (E_RNA) where: Base-Base interactions energy: -196.412 where: short stacking energy: -85.724 Base-Backbone interact. energy: 2.239 local terms energy: -82.625907 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -275.207666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.207666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.543906 (E_RNA) where: Base-Base interactions energy: -197.992 where: short stacking energy: -87.443 Base-Backbone interact. energy: -0.159 local terms energy: -77.393029 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -21.789 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: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -220.197895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.197895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.911303 (E_RNA) where: Base-Base interactions energy: -144.315 where: short stacking energy: -59.628 Base-Backbone interact. energy: -0.218 local terms energy: -79.377533 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -15.767 Dist. restrs. and SS energy: 3.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -259.462324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.462324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.844594 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -75.058 Base-Backbone interact. energy: -0.080 local terms energy: -79.583879 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -14.962 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -24.844 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: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -308.896419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.896419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.996468 (E_RNA) where: Base-Base interactions energy: -213.005 where: short stacking energy: -91.017 Base-Backbone interact. energy: -0.589 local terms energy: -95.402525 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -25.790 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: 313 Temperature: 0.950000 Total energy: -294.868528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.868528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.881200 (E_RNA) where: Base-Base interactions energy: -204.757 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.142 local terms energy: -89.982242 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -27.871 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -292.343614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.343614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.362469 (E_RNA) where: Base-Base interactions energy: -204.961 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.333 local terms energy: -87.068325 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -293.933450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.933450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.271622 (E_RNA) where: Base-Base interactions energy: -199.633 where: short stacking energy: -89.647 Base-Backbone interact. energy: -0.014 local terms energy: -94.624703 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -28.127 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: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -292.597871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.597871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.737117 (E_RNA) where: Base-Base interactions energy: -197.712 where: short stacking energy: -83.845 Base-Backbone interact. energy: -0.048 local terms energy: -94.976656 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -26.041 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: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -274.097449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.097449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.432083 (E_RNA) where: Base-Base interactions energy: -189.804 where: short stacking energy: -78.185 Base-Backbone interact. energy: 1.220 local terms energy: -85.848131 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -281.044144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.044144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.140918 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -81.943 Base-Backbone interact. energy: -0.525 local terms energy: -88.937829 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -27.075 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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -276.287813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.287813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.565857 (E_RNA) where: Base-Base interactions energy: -185.639 where: short stacking energy: -75.033 Base-Backbone interact. energy: -0.662 local terms energy: -90.265165 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -225.565792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.565792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.655597 (E_RNA) where: Base-Base interactions energy: -147.153 where: short stacking energy: -54.466 Base-Backbone interact. energy: -0.694 local terms energy: -80.808586 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -19.518 Dist. restrs. and SS energy: 3.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -267.250462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.250462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.575934 (E_RNA) where: Base-Base interactions energy: -179.770 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.176 local terms energy: -87.630668 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -26.215 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -305.803711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.803711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.055589 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -93.154 Base-Backbone interact. energy: -0.010 local terms energy: -91.824019 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -310.124344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.124344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.740881 (E_RNA) where: Base-Base interactions energy: -214.119 where: short stacking energy: -92.110 Base-Backbone interact. energy: 0.260 local terms energy: -96.881690 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -29.332 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: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -302.188696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.188696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.274070 (E_RNA) where: Base-Base interactions energy: -201.461 where: short stacking energy: -86.609 Base-Backbone interact. energy: -0.093 local terms energy: -100.719274 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -19.584 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -293.747884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.747884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.248620 (E_RNA) where: Base-Base interactions energy: -203.869 where: short stacking energy: -85.512 Base-Backbone interact. energy: -0.608 local terms energy: -89.772411 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -291.628900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.628900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.690449 (E_RNA) where: Base-Base interactions energy: -208.302 where: short stacking energy: -91.366 Base-Backbone interact. energy: 1.255 local terms energy: -84.643400 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -24.961 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: 314 Temperature: 1.150000 Total energy: -288.554243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.554243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.623011 (E_RNA) where: Base-Base interactions energy: -194.233 where: short stacking energy: -78.250 Base-Backbone interact. energy: -0.013 local terms energy: -94.376884 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -25.902 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -287.225888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.225888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.523690 (E_RNA) where: Base-Base interactions energy: -192.719 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.015 local terms energy: -94.789514 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -26.157 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -271.652403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.652403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.746171 (E_RNA) where: Base-Base interactions energy: -191.343 where: short stacking energy: -80.000 Base-Backbone interact. energy: -0.174 local terms energy: -80.228357 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -7.338 tors. eta vs tors. theta energy: -24.189 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: 314 Temperature: 1.300000 Total energy: -269.906351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.906351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.986310 (E_RNA) where: Base-Base interactions energy: -191.846 where: short stacking energy: -83.285 Base-Backbone interact. energy: -0.002 local terms energy: -78.138655 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -22.274 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: 314 Temperature: 1.350000 Total energy: -272.513836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.513836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.918915 (E_RNA) where: Base-Base interactions energy: -197.372 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.004 local terms energy: -75.542979 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -22.182 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: 4 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -300.488885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.488885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.978814 (E_RNA) where: Base-Base interactions energy: -207.852 where: short stacking energy: -86.818 Base-Backbone interact. energy: -0.047 local terms energy: -93.080421 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -24.503 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -296.327530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.327530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.750300 (E_RNA) where: Base-Base interactions energy: -202.571 where: short stacking energy: -86.280 Base-Backbone interact. energy: -0.047 local terms energy: -94.131484 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -287.602964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.602964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.651062 (E_RNA) where: Base-Base interactions energy: -202.782 where: short stacking energy: -82.675 Base-Backbone interact. energy: -0.020 local terms energy: -84.848643 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -8.139 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -289.803630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.803630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.929837 (E_RNA) where: Base-Base interactions energy: -193.951 where: short stacking energy: -85.389 Base-Backbone interact. energy: 0.934 local terms energy: -96.913429 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -286.882336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.882336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.027741 (E_RNA) where: Base-Base interactions energy: -195.284 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.001 local terms energy: -91.743126 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -286.512897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.512897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.750463 (E_RNA) where: Base-Base interactions energy: -196.717 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.548 local terms energy: -89.484832 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -27.702 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: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -279.575092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.575092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.773591 (E_RNA) where: Base-Base interactions energy: -194.452 where: short stacking energy: -81.890 Base-Backbone interact. energy: -0.107 local terms energy: -85.214339 where: bonds (distance) C4'-P energy: -12.491 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -17.826 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -277.009130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.009130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.043806 (E_RNA) where: Base-Base interactions energy: -188.591 where: short stacking energy: -80.836 Base-Backbone interact. energy: -0.160 local terms energy: -88.292764 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -23.724 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -265.842650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.842650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.692040 (E_RNA) where: Base-Base interactions energy: -182.415 where: short stacking energy: -82.790 Base-Backbone interact. energy: -0.096 local terms energy: -84.180925 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -4.526 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -268.493668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.493668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.600481 (E_RNA) where: Base-Base interactions energy: -183.145 where: short stacking energy: -76.983 Base-Backbone interact. energy: -0.106 local terms energy: -85.349325 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -15.517 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -26.246 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: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -301.363946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.363946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.376625 (E_RNA) where: Base-Base interactions energy: -214.609 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.042 local terms energy: -86.725729 where: bonds (distance) C4'-P energy: -10.446 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -27.670 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: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -302.557486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.557486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.659644 (E_RNA) where: Base-Base interactions energy: -207.964 where: short stacking energy: -89.025 Base-Backbone interact. energy: -0.578 local terms energy: -94.117721 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -27.170 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -292.522424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.522424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.634698 (E_RNA) where: Base-Base interactions energy: -201.683 where: short stacking energy: -90.820 Base-Backbone interact. energy: 1.049 local terms energy: -92.001270 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -14.282 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -24.715 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: 316 Temperature: 1.050000 Total energy: -286.721738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.721738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.933037 (E_RNA) where: Base-Base interactions energy: -192.662 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.422 local terms energy: -93.849164 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -25.511 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -291.106989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.106989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.539398 (E_RNA) where: Base-Base interactions energy: -200.935 where: short stacking energy: -85.038 Base-Backbone interact. energy: -0.171 local terms energy: -90.434049 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -283.606014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.606014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.648079 (E_RNA) where: Base-Base interactions energy: -195.578 where: short stacking energy: -83.177 Base-Backbone interact. energy: 0.287 local terms energy: -88.356358 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -27.850 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -277.624670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.624670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.992645 (E_RNA) where: Base-Base interactions energy: -194.241 where: short stacking energy: -86.505 Base-Backbone interact. energy: -0.108 local terms energy: -83.644261 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -4.184 tors. eta vs tors. theta energy: -27.632 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: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -280.065289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.065289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.741639 (E_RNA) where: Base-Base interactions energy: -185.798 where: short stacking energy: -78.373 Base-Backbone interact. energy: -0.170 local terms energy: -94.773705 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -24.558 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: 6 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -268.527001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.527001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.767774 (E_RNA) where: Base-Base interactions energy: -185.201 where: short stacking energy: -72.078 Base-Backbone interact. energy: -0.764 local terms energy: -82.802856 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -24.731 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -260.176597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.176597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.472052 (E_RNA) where: Base-Base interactions energy: -177.263 where: short stacking energy: -75.026 Base-Backbone interact. energy: -0.090 local terms energy: -83.118843 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -14.292 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -297.759465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.759465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.031383 (E_RNA) where: Base-Base interactions energy: -203.248 where: short stacking energy: -91.391 Base-Backbone interact. energy: -0.044 local terms energy: -94.739588 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -297.775249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.775249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.817249 (E_RNA) where: Base-Base interactions energy: -203.456 where: short stacking energy: -88.031 Base-Backbone interact. energy: 0.952 local terms energy: -95.313115 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -24.507 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: 4 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -298.908690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.908690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.996062 (E_RNA) where: Base-Base interactions energy: -210.334 where: short stacking energy: -94.222 Base-Backbone interact. energy: -0.125 local terms energy: -88.537143 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -26.321 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -291.632975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.632975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.775619 (E_RNA) where: Base-Base interactions energy: -195.610 where: short stacking energy: -80.183 Base-Backbone interact. energy: -0.070 local terms energy: -96.095760 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -23.926 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: 317 Temperature: 1.100000 Total energy: -283.631051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.631051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.777476 (E_RNA) where: Base-Base interactions energy: -188.691 where: short stacking energy: -80.450 Base-Backbone interact. energy: -0.129 local terms energy: -94.957679 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -26.806 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -280.211280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.211280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.370035 (E_RNA) where: Base-Base interactions energy: -197.900 where: short stacking energy: -84.061 Base-Backbone interact. energy: -0.181 local terms energy: -82.289238 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -279.784843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.784843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.983005 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.213 local terms energy: -84.454988 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -276.574600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.574600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.658311 (E_RNA) where: Base-Base interactions energy: -193.284 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.467 local terms energy: -82.907017 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -25.679 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: 317 Temperature: 1.300000 Total energy: -261.683356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.683356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.926864 (E_RNA) where: Base-Base interactions energy: -185.842 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.036 local terms energy: -76.048768 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -25.708 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: 10, replica: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -255.736222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.736222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.361369 (E_RNA) where: Base-Base interactions energy: -181.848 where: short stacking energy: -73.397 Base-Backbone interact. energy: -0.006 local terms energy: -74.507129 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -21.060 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: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -306.954615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.954615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.981878 (E_RNA) where: Base-Base interactions energy: -215.609 where: short stacking energy: -93.329 Base-Backbone interact. energy: -0.399 local terms energy: -90.974684 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -26.374 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -297.202432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.202432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.574862 (E_RNA) where: Base-Base interactions energy: -204.235 where: short stacking energy: -92.196 Base-Backbone interact. energy: 1.424 local terms energy: -94.763931 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -23.822 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: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -292.000964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.000964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.723703 (E_RNA) where: Base-Base interactions energy: -204.372 where: short stacking energy: -85.462 Base-Backbone interact. energy: -0.134 local terms energy: -88.217195 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -283.673981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.673981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.848963 (E_RNA) where: Base-Base interactions energy: -193.664 where: short stacking energy: -77.732 Base-Backbone interact. energy: -0.208 local terms energy: -89.977455 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -287.027290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.027290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.118354 (E_RNA) where: Base-Base interactions energy: -203.457 where: short stacking energy: -89.403 Base-Backbone interact. energy: -0.241 local terms energy: -83.420386 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -23.884 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: 2 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -280.228042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.228042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.397199 (E_RNA) where: Base-Base interactions energy: -195.769 where: short stacking energy: -80.957 Base-Backbone interact. energy: -0.012 local terms energy: -84.616727 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -27.340 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: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -280.889219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.889219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.998786 (E_RNA) where: Base-Base interactions energy: -198.801 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.072 local terms energy: -82.125727 where: bonds (distance) C4'-P energy: -13.362 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -24.043 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: 318 Temperature: 1.250000 Total energy: -271.875637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.875637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.205139 (E_RNA) where: Base-Base interactions energy: -185.751 where: short stacking energy: -76.982 Base-Backbone interact. energy: -0.107 local terms energy: -86.347087 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -271.171580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.171580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.329060 (E_RNA) where: Base-Base interactions energy: -185.600 where: short stacking energy: -79.349 Base-Backbone interact. energy: -0.070 local terms energy: -85.659783 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -22.812 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: 318 Temperature: 1.350000 Total energy: -256.590814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.590814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.230097 (E_RNA) where: Base-Base interactions energy: -180.475 where: short stacking energy: -80.314 Base-Backbone interact. energy: -0.163 local terms energy: -76.592910 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -8.459 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -23.986 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -303.837463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.837463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.025824 (E_RNA) where: Base-Base interactions energy: -207.369 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.056 local terms energy: -96.601058 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -26.089 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -296.343617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.343617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.779400 (E_RNA) where: Base-Base interactions energy: -204.928 where: short stacking energy: -91.133 Base-Backbone interact. energy: -0.721 local terms energy: -91.130566 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -25.984 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: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -296.136252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.136252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.247043 (E_RNA) where: Base-Base interactions energy: -199.459 where: short stacking energy: -86.447 Base-Backbone interact. energy: -0.239 local terms energy: -96.549053 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -25.012 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: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -289.926541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.005983 (E_RNA) where: Base-Base interactions energy: -208.598 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.001 local terms energy: -81.407471 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -27.321 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -284.444070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.444070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.476436 (E_RNA) where: Base-Base interactions energy: -192.025 where: short stacking energy: -83.213 Base-Backbone interact. energy: -0.189 local terms energy: -92.263319 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -27.354 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: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -284.082044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.082044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.141747 (E_RNA) where: Base-Base interactions energy: -199.036 where: short stacking energy: -79.962 Base-Backbone interact. energy: -0.409 local terms energy: -84.696743 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -26.332 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: 7, replica: 2 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -275.559048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.559048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.605255 (E_RNA) where: Base-Base interactions energy: -193.793 where: short stacking energy: -77.380 Base-Backbone interact. energy: -0.279 local terms energy: -81.533207 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -276.481245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.481245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.630699 (E_RNA) where: Base-Base interactions energy: -184.904 where: short stacking energy: -77.594 Base-Backbone interact. energy: -0.149 local terms energy: -91.578261 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -267.178829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.178829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.802065 (E_RNA) where: Base-Base interactions energy: -182.434 where: short stacking energy: -76.067 Base-Backbone interact. energy: -0.006 local terms energy: -85.362081 where: bonds (distance) C4'-P energy: -9.373 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -25.672 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -262.944967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.944967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.040851 (E_RNA) where: Base-Base interactions energy: -184.908 where: short stacking energy: -78.737 Base-Backbone interact. energy: -0.051 local terms energy: -78.081922 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -21.363 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: 1, replica: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -297.920397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.920397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.044495 (E_RNA) where: Base-Base interactions energy: -203.489 where: short stacking energy: -85.654 Base-Backbone interact. energy: -0.636 local terms energy: -93.919765 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -23.948 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: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -300.186937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.186937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.264701 (E_RNA) where: Base-Base interactions energy: -211.421 where: short stacking energy: -90.279 Base-Backbone interact. energy: -0.436 local terms energy: -88.407536 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -28.350 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -291.106484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.106484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.400618 (E_RNA) where: Base-Base interactions energy: -202.996 where: short stacking energy: -86.873 Base-Backbone interact. energy: 1.271 local terms energy: -89.675478 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -21.978 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -292.043384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.043384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.096177 (E_RNA) where: Base-Base interactions energy: -200.101 where: short stacking energy: -85.454 Base-Backbone interact. energy: -0.007 local terms energy: -91.988234 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -26.138 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: 320 Temperature: 1.100000 Total energy: -285.057191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.057191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.621149 (E_RNA) where: Base-Base interactions energy: -195.447 where: short stacking energy: -86.925 Base-Backbone interact. energy: -0.046 local terms energy: -90.127327 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -18.894 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -288.163884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.163884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.248812 (E_RNA) where: Base-Base interactions energy: -200.835 where: short stacking energy: -84.771 Base-Backbone interact. energy: -0.438 local terms energy: -86.975788 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -285.896156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.896156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.164181 (E_RNA) where: Base-Base interactions energy: -196.486 where: short stacking energy: -83.456 Base-Backbone interact. energy: -0.002 local terms energy: -89.675538 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -270.273517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.273517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.724264 (E_RNA) where: Base-Base interactions energy: -186.121 where: short stacking energy: -79.449 Base-Backbone interact. energy: -0.003 local terms energy: -84.600211 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -24.352 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -285.067236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.067236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.251642 (E_RNA) where: Base-Base interactions energy: -200.776 where: short stacking energy: -88.288 Base-Backbone interact. energy: -0.280 local terms energy: -84.195849 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -26.779 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -261.989284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.989284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.591356 (E_RNA) where: Base-Base interactions energy: -176.922 where: short stacking energy: -72.688 Base-Backbone interact. energy: -0.542 local terms energy: -85.127392 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -26.444 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: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -304.839041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.839041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.122712 (E_RNA) where: Base-Base interactions energy: -209.849 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.390 local terms energy: -94.883199 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -28.344 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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -299.128885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.128885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.296092 (E_RNA) where: Base-Base interactions energy: -212.550 where: short stacking energy: -91.426 Base-Backbone interact. energy: 0.188 local terms energy: -86.934354 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -9.259 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -294.186473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.186473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.333547 (E_RNA) where: Base-Base interactions energy: -205.715 where: short stacking energy: -87.031 Base-Backbone interact. energy: 1.269 local terms energy: -89.887875 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -26.341 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: 321 Temperature: 1.050000 Total energy: -288.396611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.396611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.625815 (E_RNA) where: Base-Base interactions energy: -195.237 where: short stacking energy: -85.269 Base-Backbone interact. energy: -0.261 local terms energy: -93.128067 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -26.353 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: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -285.067193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.067193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.240505 (E_RNA) where: Base-Base interactions energy: -200.886 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.008 local terms energy: -84.346977 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -25.556 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -283.295823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.295823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.528034 (E_RNA) where: Base-Base interactions energy: -199.092 where: short stacking energy: -90.263 Base-Backbone interact. energy: -0.295 local terms energy: -84.141381 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -25.876 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: 321 Temperature: 1.200000 Total energy: -280.420673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.420673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.464896 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -76.684 Base-Backbone interact. energy: -0.162 local terms energy: -93.886831 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -275.363026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.363026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.680459 (E_RNA) where: Base-Base interactions energy: -194.067 where: short stacking energy: -87.004 Base-Backbone interact. energy: -0.002 local terms energy: -81.612177 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -24.146 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -265.669892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.669892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.033520 (E_RNA) where: Base-Base interactions energy: -180.896 where: short stacking energy: -78.790 Base-Backbone interact. energy: -0.086 local terms energy: -85.051465 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -26.373 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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -268.734915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.734915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.871072 (E_RNA) where: Base-Base interactions energy: -190.998 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.026 local terms energy: -77.847650 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -12.351 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -24.223 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: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -301.249738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.249738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.320721 (E_RNA) where: Base-Base interactions energy: -204.565 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.110 local terms energy: -96.646037 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -294.292712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.292712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.303763 (E_RNA) where: Base-Base interactions energy: -201.469 where: short stacking energy: -84.470 Base-Backbone interact. energy: 1.166 local terms energy: -94.000101 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -23.971 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: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -298.074217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.074217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.185033 (E_RNA) where: Base-Base interactions energy: -207.966 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.494 local terms energy: -89.725391 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -26.512 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: 322 Temperature: 1.050000 Total energy: -290.532066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.532066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.965834 (E_RNA) where: Base-Base interactions energy: -199.539 where: short stacking energy: -89.943 Base-Backbone interact. energy: 0.221 local terms energy: -91.648467 where: bonds (distance) C4'-P energy: -14.101 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -16.487 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -284.969505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.969505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.044209 (E_RNA) where: Base-Base interactions energy: -195.161 where: short stacking energy: -79.409 Base-Backbone interact. energy: -0.301 local terms energy: -89.581761 where: bonds (distance) C4'-P energy: -15.509 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -24.254 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -281.244841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.244841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.436173 (E_RNA) where: Base-Base interactions energy: -191.199 where: short stacking energy: -79.121 Base-Backbone interact. energy: -0.594 local terms energy: -89.643294 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -24.676 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: 2 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -278.382101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.382101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.541263 (E_RNA) where: Base-Base interactions energy: -197.556 where: short stacking energy: -85.836 Base-Backbone interact. energy: -0.279 local terms energy: -80.706795 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -25.359 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: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -284.234935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.234935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.375791 (E_RNA) where: Base-Base interactions energy: -195.657 where: short stacking energy: -81.086 Base-Backbone interact. energy: -0.818 local terms energy: -87.899949 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -27.457 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -267.548031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.548031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.664252 (E_RNA) where: Base-Base interactions energy: -194.679 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.095 local terms energy: -72.890933 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -23.708 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: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -258.560775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.560775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.608907 (E_RNA) where: Base-Base interactions energy: -181.940 where: short stacking energy: -73.660 Base-Backbone interact. energy: -0.202 local terms energy: -76.467084 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -16.025 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -22.211 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -305.913101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.913101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.962769 (E_RNA) where: Base-Base interactions energy: -211.647 where: short stacking energy: -92.167 Base-Backbone interact. energy: -0.002 local terms energy: -94.314006 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -26.253 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: 323 Temperature: 0.950000 Total energy: -300.703526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.703526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.882778 (E_RNA) where: Base-Base interactions energy: -206.376 where: short stacking energy: -92.529 Base-Backbone interact. energy: -0.084 local terms energy: -94.423081 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -27.905 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -290.223137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.223137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.352392 (E_RNA) where: Base-Base interactions energy: -200.394 where: short stacking energy: -88.559 Base-Backbone interact. energy: 0.890 local terms energy: -90.847713 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -291.278001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.278001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.475408 (E_RNA) where: Base-Base interactions energy: -202.154 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.006 local terms energy: -89.315416 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -29.023 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -285.024723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.024723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.229351 (E_RNA) where: Base-Base interactions energy: -198.095 where: short stacking energy: -86.984 Base-Backbone interact. energy: 0.599 local terms energy: -87.734088 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -273.863098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.863098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.219951 (E_RNA) where: Base-Base interactions energy: -191.288 where: short stacking energy: -78.924 Base-Backbone interact. energy: 0.168 local terms energy: -83.100156 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -20.385 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -276.084011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.084011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.386632 (E_RNA) where: Base-Base interactions energy: -188.956 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.308 local terms energy: -87.123163 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -26.239 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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -276.860286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.860286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.043030 (E_RNA) where: Base-Base interactions energy: -200.069 where: short stacking energy: -83.802 Base-Backbone interact. energy: -0.351 local terms energy: -76.622889 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -12.110 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -25.802 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: 4 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -273.339706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.339706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.410262 (E_RNA) where: Base-Base interactions energy: -189.879 where: short stacking energy: -77.367 Base-Backbone interact. energy: 0.196 local terms energy: -83.727658 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -20.527 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: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -217.787501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.787501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.518145 (E_RNA) where: Base-Base interactions energy: -154.556 where: short stacking energy: -73.161 Base-Backbone interact. energy: -0.086 local terms energy: -67.876612 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -8.302 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 4.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -303.685244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.685244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.862138 (E_RNA) where: Base-Base interactions energy: -204.459 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.050 local terms energy: -99.352762 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -293.265940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.265940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.460906 (E_RNA) where: Base-Base interactions energy: -204.965 where: short stacking energy: -81.623 Base-Backbone interact. energy: -0.301 local terms energy: -88.195545 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -22.413 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -292.801344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.801344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.224898 (E_RNA) where: Base-Base interactions energy: -195.651 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.283 local terms energy: -97.290840 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -26.997 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -288.065352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.065352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.174233 (E_RNA) where: Base-Base interactions energy: -198.278 where: short stacking energy: -84.411 Base-Backbone interact. energy: 1.420 local terms energy: -91.315896 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -14.482 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -287.857950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.857950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.860809 (E_RNA) where: Base-Base interactions energy: -195.508 where: short stacking energy: -83.557 Base-Backbone interact. energy: -0.601 local terms energy: -91.752060 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -26.290 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: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -280.083741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.083741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.325970 (E_RNA) where: Base-Base interactions energy: -192.326 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.052 local terms energy: -87.948106 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -27.326 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -272.477180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.477180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.706637 (E_RNA) where: Base-Base interactions energy: -188.794 where: short stacking energy: -81.315 Base-Backbone interact. energy: -0.007 local terms energy: -83.905614 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -252.809371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.809371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.052299 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -69.067 Base-Backbone interact. energy: 0.560 local terms energy: -71.906784 where: bonds (distance) C4'-P energy: -11.276 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -273.026315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.026315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.352110 (E_RNA) where: Base-Base interactions energy: -193.060 where: short stacking energy: -84.713 Base-Backbone interact. energy: 0.339 local terms energy: -80.631372 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -27.754 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -220.212206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.212206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.677428 (E_RNA) where: Base-Base interactions energy: -148.355 where: short stacking energy: -57.935 Base-Backbone interact. energy: -0.211 local terms energy: -76.111139 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -10.547 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -19.545 Dist. restrs. and SS energy: 4.465 (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: 325 Temperature: 0.900000 Total energy: -302.512132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.512132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.943850 (E_RNA) where: Base-Base interactions energy: -204.521 where: short stacking energy: -90.081 Base-Backbone interact. energy: -0.087 local terms energy: -98.335646 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -27.606 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -293.571250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.571250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.654377 (E_RNA) where: Base-Base interactions energy: -200.505 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.000 local terms energy: -93.149259 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -20.615 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -23.011 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -289.015260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.015260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.344207 (E_RNA) where: Base-Base interactions energy: -199.551 where: short stacking energy: -91.195 Base-Backbone interact. energy: -0.003 local terms energy: -89.790454 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -22.531 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -292.015663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.015663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.050883 (E_RNA) where: Base-Base interactions energy: -203.559 where: short stacking energy: -87.738 Base-Backbone interact. energy: -0.005 local terms energy: -88.486485 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -24.073 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: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -286.325926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.325926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.533941 (E_RNA) where: Base-Base interactions energy: -196.856 where: short stacking energy: -80.023 Base-Backbone interact. energy: 0.679 local terms energy: -90.356915 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -286.784802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.784802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.874793 (E_RNA) where: Base-Base interactions energy: -193.924 where: short stacking energy: -79.716 Base-Backbone interact. energy: -0.487 local terms energy: -92.463116 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -25.095 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: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -280.608218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.608218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.755768 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -86.096 Base-Backbone interact. energy: 0.887 local terms energy: -85.562420 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -26.508 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: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -274.545644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.545644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.619674 (E_RNA) where: Base-Base interactions energy: -189.680 where: short stacking energy: -75.814 Base-Backbone interact. energy: -1.254 local terms energy: -83.685812 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -21.947 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: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -269.714455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.714455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.750469 (E_RNA) where: Base-Base interactions energy: -187.398 where: short stacking energy: -77.906 Base-Backbone interact. energy: -0.001 local terms energy: -82.351474 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -24.889 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -266.544420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.544420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.765226 (E_RNA) where: Base-Base interactions energy: -190.739 where: short stacking energy: -80.674 Base-Backbone interact. energy: -0.634 local terms energy: -75.392387 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -304.002167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.002167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.049205 (E_RNA) where: Base-Base interactions energy: -207.604 where: short stacking energy: -92.873 Base-Backbone interact. energy: -0.087 local terms energy: -96.358653 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -27.858 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: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -299.998245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.998245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.063359 (E_RNA) where: Base-Base interactions energy: -202.072 where: short stacking energy: -83.780 Base-Backbone interact. energy: -0.305 local terms energy: -97.687109 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -25.265 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: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -296.531315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.531315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.717091 (E_RNA) where: Base-Base interactions energy: -196.295 where: short stacking energy: -73.354 Base-Backbone interact. energy: -0.000 local terms energy: -100.421507 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -25.043 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: 1 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -285.565854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.565854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.627586 (E_RNA) where: Base-Base interactions energy: -195.681 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.113 local terms energy: -89.833382 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -287.575391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.575391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.761801 (E_RNA) where: Base-Base interactions energy: -195.777 where: short stacking energy: -81.108 Base-Backbone interact. energy: 1.312 local terms energy: -93.296522 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -286.588883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.588883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.620675 (E_RNA) where: Base-Base interactions energy: -200.202 where: short stacking energy: -84.859 Base-Backbone interact. energy: -0.000 local terms energy: -86.418896 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -6.620 tors. eta vs tors. theta energy: -27.810 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: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -280.711234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.711234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.757443 (E_RNA) where: Base-Base interactions energy: -192.614 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.003 local terms energy: -88.139937 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -25.434 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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -266.290326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.290326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.648092 (E_RNA) where: Base-Base interactions energy: -187.863 where: short stacking energy: -84.751 Base-Backbone interact. energy: 0.075 local terms energy: -78.860649 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -6.549 tors. eta vs tors. theta energy: -22.952 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -273.191916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.191916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.451410 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.293 local terms energy: -88.946082 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -258.816252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.816252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.175312 (E_RNA) where: Base-Base interactions energy: -179.575 where: short stacking energy: -79.453 Base-Backbone interact. energy: -0.135 local terms energy: -79.465071 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -22.840 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -295.811708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.811708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.819372 (E_RNA) where: Base-Base interactions energy: -200.641 where: short stacking energy: -86.344 Base-Backbone interact. energy: -0.630 local terms energy: -94.548147 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -24.152 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: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -295.571902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.571902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.790431 (E_RNA) where: Base-Base interactions energy: -208.061 where: short stacking energy: -93.409 Base-Backbone interact. energy: -0.024 local terms energy: -87.705235 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -8.737 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -294.926875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.926875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.168167 (E_RNA) where: Base-Base interactions energy: -197.948 where: short stacking energy: -91.068 Base-Backbone interact. energy: -0.002 local terms energy: -97.218474 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -25.174 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -288.709420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.709420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.889843 (E_RNA) where: Base-Base interactions energy: -198.322 where: short stacking energy: -85.882 Base-Backbone interact. energy: 1.854 local terms energy: -92.421543 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -286.357606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.357606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.614987 (E_RNA) where: Base-Base interactions energy: -195.570 where: short stacking energy: -85.032 Base-Backbone interact. energy: -0.822 local terms energy: -90.223081 where: bonds (distance) C4'-P energy: -14.880 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -27.267 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: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -283.365308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.365308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.934048 (E_RNA) where: Base-Base interactions energy: -197.897 where: short stacking energy: -86.444 Base-Backbone interact. energy: -0.002 local terms energy: -86.034867 where: bonds (distance) C4'-P energy: -10.281 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -27.577 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -280.149502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.149502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.153855 (E_RNA) where: Base-Base interactions energy: -203.097 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.005 local terms energy: -77.051460 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -9.366 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -27.105 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: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -272.533990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.533990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.772287 (E_RNA) where: Base-Base interactions energy: -186.186 where: short stacking energy: -83.411 Base-Backbone interact. energy: -0.004 local terms energy: -86.582547 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -265.516504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.516504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.835382 (E_RNA) where: Base-Base interactions energy: -187.454 where: short stacking energy: -79.369 Base-Backbone interact. energy: -0.069 local terms energy: -78.312362 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -24.790 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: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -257.138538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.138538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.310440 (E_RNA) where: Base-Base interactions energy: -179.062 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.006 local terms energy: -78.242511 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -24.401 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -300.261485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.261485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.275889 (E_RNA) where: Base-Base interactions energy: -201.543 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.442 local terms energy: -98.290873 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -25.809 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -296.903072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.903072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.084228 (E_RNA) where: Base-Base interactions energy: -198.653 where: short stacking energy: -87.680 Base-Backbone interact. energy: -0.083 local terms energy: -98.348915 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -27.842 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: 328 Temperature: 1.000000 Total energy: -297.778020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.778020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.981495 (E_RNA) where: Base-Base interactions energy: -209.853 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.007 local terms energy: -88.121435 where: bonds (distance) C4'-P energy: -14.722 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -293.242258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.242258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.410935 (E_RNA) where: Base-Base interactions energy: -203.120 where: short stacking energy: -86.203 Base-Backbone interact. energy: 0.879 local terms energy: -91.169488 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -24.710 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: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -288.459025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.459025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.668773 (E_RNA) where: Base-Base interactions energy: -202.215 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.102 local terms energy: -86.352123 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -25.123 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: 1 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -282.064830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.064830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.257523 (E_RNA) where: Base-Base interactions energy: -194.378 where: short stacking energy: -85.664 Base-Backbone interact. energy: 0.418 local terms energy: -88.297451 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -279.228335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.228335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440376 (E_RNA) where: Base-Base interactions energy: -198.593 where: short stacking energy: -85.786 Base-Backbone interact. energy: -0.146 local terms energy: -80.701883 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -275.367343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.367343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.559734 (E_RNA) where: Base-Base interactions energy: -191.195 where: short stacking energy: -86.282 Base-Backbone interact. energy: -0.582 local terms energy: -83.783625 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -25.430 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: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -277.928939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.928939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.187280 (E_RNA) where: Base-Base interactions energy: -193.615 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.015 local terms energy: -84.557223 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -25.933 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: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -263.319048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.319048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.852069 (E_RNA) where: Base-Base interactions energy: -188.682 where: short stacking energy: -80.325 Base-Backbone interact. energy: -0.552 local terms energy: -74.617823 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -22.383 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: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -297.549761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.549761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.596901 (E_RNA) where: Base-Base interactions energy: -204.118 where: short stacking energy: -86.621 Base-Backbone interact. energy: -0.003 local terms energy: -93.475765 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -24.942 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: 329 Temperature: 0.950000 Total energy: -294.253327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.253327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.426998 (E_RNA) where: Base-Base interactions energy: -199.116 where: short stacking energy: -87.390 Base-Backbone interact. energy: 0.955 local terms energy: -96.265526 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -27.452 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: 329 Temperature: 1.000000 Total energy: -296.106651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.106651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.547718 (E_RNA) where: Base-Base interactions energy: -199.474 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.304 local terms energy: -96.769856 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -25.099 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -286.773044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.773044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.986924 (E_RNA) where: Base-Base interactions energy: -197.979 where: short stacking energy: -82.957 Base-Backbone interact. energy: -0.053 local terms energy: -88.955581 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -28.293 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -285.631923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.631923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.799190 (E_RNA) where: Base-Base interactions energy: -196.097 where: short stacking energy: -85.834 Base-Backbone interact. energy: 1.102 local terms energy: -90.804424 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -24.680 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: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -278.951004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.951004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.323165 (E_RNA) where: Base-Base interactions energy: -191.120 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.009 local terms energy: -88.194094 where: bonds (distance) C4'-P energy: -15.131 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -24.789 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: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -281.385856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.385856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.414270 (E_RNA) where: Base-Base interactions energy: -194.617 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.313 local terms energy: -86.483616 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -22.708 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: 329 Temperature: 1.250000 Total energy: -274.559241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.559241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.648577 (E_RNA) where: Base-Base interactions energy: -194.023 where: short stacking energy: -82.551 Base-Backbone interact. energy: -0.022 local terms energy: -80.604044 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -24.036 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: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -257.377183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.377183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.866047 (E_RNA) where: Base-Base interactions energy: -177.647 where: short stacking energy: -80.535 Base-Backbone interact. energy: 0.383 local terms energy: -80.601986 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -26.758 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -263.293970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.293970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.675429 (E_RNA) where: Base-Base interactions energy: -179.052 where: short stacking energy: -76.976 Base-Backbone interact. energy: -0.089 local terms energy: -84.534637 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -306.035640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.035640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.226185 (E_RNA) where: Base-Base interactions energy: -209.182 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.592 local terms energy: -96.451914 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -29.516 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -296.005616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.005616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.037553 (E_RNA) where: Base-Base interactions energy: -203.786 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.002 local terms energy: -92.249485 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -28.775 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: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -292.254987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.254987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.957434 (E_RNA) where: Base-Base interactions energy: -198.545 where: short stacking energy: -94.415 Base-Backbone interact. energy: -0.005 local terms energy: -94.407554 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -27.821 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: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -289.623632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.623632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.664782 (E_RNA) where: Base-Base interactions energy: -198.173 where: short stacking energy: -86.310 Base-Backbone interact. energy: -0.180 local terms energy: -91.311306 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -28.498 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -282.683926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.683926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.025888 (E_RNA) where: Base-Base interactions energy: -199.684 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.103 local terms energy: -83.239294 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -9.626 tors. eta vs tors. theta energy: -25.837 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: 330 Temperature: 1.150000 Total energy: -284.080890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.080890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.232857 (E_RNA) where: Base-Base interactions energy: -197.284 where: short stacking energy: -84.511 Base-Backbone interact. energy: 1.327 local terms energy: -88.275660 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -23.225 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: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -275.266136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.266136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.449971 (E_RNA) where: Base-Base interactions energy: -185.103 where: short stacking energy: -79.494 Base-Backbone interact. energy: -0.001 local terms energy: -90.346166 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -25.833 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: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -271.105848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.105848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.670360 (E_RNA) where: Base-Base interactions energy: -177.878 where: short stacking energy: -75.783 Base-Backbone interact. energy: -0.501 local terms energy: -93.291649 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -25.623 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: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -263.551598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.551598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.696792 (E_RNA) where: Base-Base interactions energy: -180.773 where: short stacking energy: -73.386 Base-Backbone interact. energy: -0.316 local terms energy: -82.608028 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -18.029 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -24.029 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -274.725807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.725807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.987953 (E_RNA) where: Base-Base interactions energy: -190.053 where: short stacking energy: -79.552 Base-Backbone interact. energy: -0.695 local terms energy: -84.239714 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -9.651 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -26.087 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: 331 Temperature: 0.900000 Total energy: -299.764836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.764836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.828630 (E_RNA) where: Base-Base interactions energy: -204.863 where: short stacking energy: -86.940 Base-Backbone interact. energy: -0.730 local terms energy: -94.235434 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -297.861006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.861006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.146361 (E_RNA) where: Base-Base interactions energy: -206.072 where: short stacking energy: -88.942 Base-Backbone interact. energy: -0.003 local terms energy: -92.071416 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -26.176 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -296.751913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.751913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.771686 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -83.549 Base-Backbone interact. energy: -0.018 local terms energy: -95.645725 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -28.228 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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -287.599201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.599201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.773780 (E_RNA) where: Base-Base interactions energy: -204.871 where: short stacking energy: -91.248 Base-Backbone interact. energy: -0.003 local terms energy: -82.899936 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: -27.503 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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -293.443456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.611104 (E_RNA) where: Base-Base interactions energy: -200.019 where: short stacking energy: -88.879 Base-Backbone interact. energy: 0.107 local terms energy: -93.698564 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -26.255 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: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -283.895454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.895454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.960801 (E_RNA) where: Base-Base interactions energy: -203.779 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.003 local terms energy: -80.178961 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -25.078 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: 1 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -281.804889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.804889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099065 (E_RNA) where: Base-Base interactions energy: -197.966 where: short stacking energy: -85.739 Base-Backbone interact. energy: -0.240 local terms energy: -83.892661 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -269.091891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.091891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.395310 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -77.497 Base-Backbone interact. energy: -0.007 local terms energy: -81.974297 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -269.352111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.352111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.804762 (E_RNA) where: Base-Base interactions energy: -180.306 where: short stacking energy: -78.748 Base-Backbone interact. energy: -0.519 local terms energy: -88.979988 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -26.282 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -277.925796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.925796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.990232 (E_RNA) where: Base-Base interactions energy: -193.856 where: short stacking energy: -83.894 Base-Backbone interact. energy: -0.197 local terms energy: -83.937268 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -27.157 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: 332 Temperature: 0.900000 Total energy: -300.790763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.790763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.953118 (E_RNA) where: Base-Base interactions energy: -200.652 where: short stacking energy: -86.048 Base-Backbone interact. energy: 0.106 local terms energy: -100.407077 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -300.766682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.766682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.989231 (E_RNA) where: Base-Base interactions energy: -212.710 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.004 local terms energy: -88.275737 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -298.100140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.100140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.155627 (E_RNA) where: Base-Base interactions energy: -203.643 where: short stacking energy: -90.223 Base-Backbone interact. energy: 0.004 local terms energy: -94.516970 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -27.082 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: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -296.512358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.512358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.646321 (E_RNA) where: Base-Base interactions energy: -200.438 where: short stacking energy: -89.097 Base-Backbone interact. energy: -0.419 local terms energy: -95.788587 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -288.299390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.299390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.135087 (E_RNA) where: Base-Base interactions energy: -198.713 where: short stacking energy: -86.903 Base-Backbone interact. energy: -0.438 local terms energy: -89.983509 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -279.570854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.570854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.917123 (E_RNA) where: Base-Base interactions energy: -200.017 where: short stacking energy: -84.517 Base-Backbone interact. energy: -0.012 local terms energy: -79.888435 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -25.100 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: 332 Temperature: 1.200000 Total energy: -286.203791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.203791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.412318 (E_RNA) where: Base-Base interactions energy: -193.283 where: short stacking energy: -84.487 Base-Backbone interact. energy: -0.004 local terms energy: -93.125427 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -10.849 tors. eta vs tors. theta energy: -23.767 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: 1 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -277.183522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.183522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.492749 (E_RNA) where: Base-Base interactions energy: -185.479 where: short stacking energy: -79.486 Base-Backbone interact. energy: -0.463 local terms energy: -91.551516 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -27.710 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: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -268.926289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.926289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.103074 (E_RNA) where: Base-Base interactions energy: -184.746 where: short stacking energy: -73.118 Base-Backbone interact. energy: -0.100 local terms energy: -84.257442 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -16.585 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -22.563 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: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -272.186557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.186557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.673851 (E_RNA) where: Base-Base interactions energy: -185.883 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.311 local terms energy: -86.479386 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -24.318 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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -299.990828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.990828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.022218 (E_RNA) where: Base-Base interactions energy: -202.283 where: short stacking energy: -86.051 Base-Backbone interact. energy: -0.005 local terms energy: -97.734140 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -27.154 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: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -296.236420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.236420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.548917 (E_RNA) where: Base-Base interactions energy: -207.938 where: short stacking energy: -93.497 Base-Backbone interact. energy: -0.126 local terms energy: -88.485413 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -294.944090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.944090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.991175 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -81.683 Base-Backbone interact. energy: -1.351 local terms energy: -94.133207 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -293.300503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.300503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.337776 (E_RNA) where: Base-Base interactions energy: -201.838 where: short stacking energy: -80.890 Base-Backbone interact. energy: -0.086 local terms energy: -91.413690 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -26.404 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: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -285.233303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.233303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.322226 (E_RNA) where: Base-Base interactions energy: -194.130 where: short stacking energy: -82.075 Base-Backbone interact. energy: 0.374 local terms energy: -91.565861 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -25.550 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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -284.101937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.101937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.427766 (E_RNA) where: Base-Base interactions energy: -190.533 where: short stacking energy: -78.859 Base-Backbone interact. energy: -0.854 local terms energy: -93.040165 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -24.280 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -277.062226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.062226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.658697 (E_RNA) where: Base-Base interactions energy: -191.453 where: short stacking energy: -81.494 Base-Backbone interact. energy: -0.005 local terms energy: -86.200838 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -19.011 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -25.861 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -276.344601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.344601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.875342 (E_RNA) where: Base-Base interactions energy: -192.743 where: short stacking energy: -86.182 Base-Backbone interact. energy: -0.111 local terms energy: -84.021179 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -265.954375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.954375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.195695 (E_RNA) where: Base-Base interactions energy: -178.889 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.001 local terms energy: -87.306163 where: bonds (distance) C4'-P energy: -16.146 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -27.259 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -257.309407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.309407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.444463 (E_RNA) where: Base-Base interactions energy: -181.204 where: short stacking energy: -73.659 Base-Backbone interact. energy: -1.102 local terms energy: -75.138840 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -13.427 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -20.266 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: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -303.712013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.712013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.824353 (E_RNA) where: Base-Base interactions energy: -208.590 where: short stacking energy: -91.464 Base-Backbone interact. energy: -0.002 local terms energy: -95.232436 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -26.478 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: 334 Temperature: 0.950000 Total energy: -299.463946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.463946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.611026 (E_RNA) where: Base-Base interactions energy: -202.226 where: short stacking energy: -90.238 Base-Backbone interact. energy: -0.000 local terms energy: -97.384979 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -292.671263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.671263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.724105 (E_RNA) where: Base-Base interactions energy: -203.491 where: short stacking energy: -91.697 Base-Backbone interact. energy: -0.005 local terms energy: -89.228106 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -292.058746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.058746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.383489 (E_RNA) where: Base-Base interactions energy: -197.374 where: short stacking energy: -85.151 Base-Backbone interact. energy: -0.193 local terms energy: -94.815960 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -281.427188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.427188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.741041 (E_RNA) where: Base-Base interactions energy: -195.156 where: short stacking energy: -82.681 Base-Backbone interact. energy: -0.067 local terms energy: -86.517748 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -19.073 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -26.547 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: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -286.459987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.459987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.466902 (E_RNA) where: Base-Base interactions energy: -196.569 where: short stacking energy: -82.388 Base-Backbone interact. energy: -0.000 local terms energy: -89.897163 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -20.617 flat angles P-C4'-P energy: -8.995 tors. eta vs tors. theta energy: -26.634 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: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -272.520147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.520147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.674527 (E_RNA) where: Base-Base interactions energy: -189.306 where: short stacking energy: -84.596 Base-Backbone interact. energy: -0.001 local terms energy: -83.366956 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -25.056 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: 4 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -270.243082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.243082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.313213 (E_RNA) where: Base-Base interactions energy: -190.070 where: short stacking energy: -76.472 Base-Backbone interact. energy: 0.803 local terms energy: -81.046905 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -26.352 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -266.413385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.413385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.565781 (E_RNA) where: Base-Base interactions energy: -189.570 where: short stacking energy: -74.747 Base-Backbone interact. energy: 1.599 local terms energy: -78.595309 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -25.014 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: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -261.518226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.518226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.700809 (E_RNA) where: Base-Base interactions energy: -178.171 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.026 local terms energy: -83.503300 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -2.352 tors. eta vs tors. theta energy: -27.732 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: 335 Temperature: 0.900000 Total energy: -305.056592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.056592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.177138 (E_RNA) where: Base-Base interactions energy: -213.320 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.546 local terms energy: -91.310947 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -27.476 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: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -295.976432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.976432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.025537 (E_RNA) where: Base-Base interactions energy: -203.738 where: short stacking energy: -89.660 Base-Backbone interact. energy: -0.032 local terms energy: -92.254963 where: bonds (distance) C4'-P energy: -17.583 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -17.525 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -25.939 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: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -298.709936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.709936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.004585 (E_RNA) where: Base-Base interactions energy: -200.248 where: short stacking energy: -91.148 Base-Backbone interact. energy: -0.069 local terms energy: -98.687371 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -281.167044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.167044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.364097 (E_RNA) where: Base-Base interactions energy: -200.108 where: short stacking energy: -83.799 Base-Backbone interact. energy: -0.012 local terms energy: -81.244231 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -12.670 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -26.514 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -291.836841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.836841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.955460 (E_RNA) where: Base-Base interactions energy: -197.366 where: short stacking energy: -82.568 Base-Backbone interact. energy: -0.266 local terms energy: -94.323404 where: bonds (distance) C4'-P energy: -19.716 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -268.753906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.753906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.884888 (E_RNA) where: Base-Base interactions energy: -186.972 where: short stacking energy: -74.147 Base-Backbone interact. energy: -0.098 local terms energy: -81.814121 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -22.850 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: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -277.562196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.562196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.804242 (E_RNA) where: Base-Base interactions energy: -181.706 where: short stacking energy: -76.221 Base-Backbone interact. energy: -0.004 local terms energy: -96.093963 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -26.558 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: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -285.102568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.102568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.115451 (E_RNA) where: Base-Base interactions energy: -195.508 where: short stacking energy: -81.648 Base-Backbone interact. energy: -0.106 local terms energy: -89.501985 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -268.449383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.449383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.915660 (E_RNA) where: Base-Base interactions energy: -192.308 where: short stacking energy: -82.688 Base-Backbone interact. energy: -0.102 local terms energy: -76.505878 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -270.739580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.739580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.786346 (E_RNA) where: Base-Base interactions energy: -193.042 where: short stacking energy: -79.262 Base-Backbone interact. energy: -0.494 local terms energy: -77.249969 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -23.766 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: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -296.466410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.466410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636336 (E_RNA) where: Base-Base interactions energy: -207.181 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.002 local terms energy: -89.453627 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -25.796 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -296.625080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.625080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.848608 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -91.744 Base-Backbone interact. energy: -0.306 local terms energy: -87.556914 where: bonds (distance) C4'-P energy: -14.561 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.640 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -27.266 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -291.754262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.754262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.868227 (E_RNA) where: Base-Base interactions energy: -196.514 where: short stacking energy: -87.002 Base-Backbone interact. energy: -0.289 local terms energy: -95.064847 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -295.561185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.561185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.967894 (E_RNA) where: Base-Base interactions energy: -201.057 where: short stacking energy: -84.810 Base-Backbone interact. energy: -0.002 local terms energy: -94.908755 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -284.448528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.448528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.604567 (E_RNA) where: Base-Base interactions energy: -197.177 where: short stacking energy: -81.012 Base-Backbone interact. energy: -0.478 local terms energy: -86.949873 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -23.211 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: 7 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -282.786584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.786584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.793303 (E_RNA) where: Base-Base interactions energy: -195.038 where: short stacking energy: -85.962 Base-Backbone interact. energy: -0.005 local terms energy: -87.750489 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -25.151 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: 4 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -282.967146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.967146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.022631 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -85.434 Base-Backbone interact. energy: -0.009 local terms energy: -87.351468 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -28.503 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: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -270.282147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.282147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.371831 (E_RNA) where: Base-Base interactions energy: -188.596 where: short stacking energy: -81.429 Base-Backbone interact. energy: -0.006 local terms energy: -81.769694 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -9.155 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -26.934 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: 336 Temperature: 1.300000 Total energy: -267.851919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.851919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.353488 (E_RNA) where: Base-Base interactions energy: -179.854 where: short stacking energy: -72.555 Base-Backbone interact. energy: -0.631 local terms energy: -87.868490 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -21.872 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: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -242.817988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.817988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.112899 (E_RNA) where: Base-Base interactions energy: -169.797 where: short stacking energy: -67.358 Base-Backbone interact. energy: -0.379 local terms energy: -72.936841 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -13.440 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -19.537 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -310.988984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.988984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.423394 (E_RNA) where: Base-Base interactions energy: -207.147 where: short stacking energy: -89.960 Base-Backbone interact. energy: -0.071 local terms energy: -104.205550 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -293.553250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.553250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.592743 (E_RNA) where: Base-Base interactions energy: -203.732 where: short stacking energy: -87.730 Base-Backbone interact. energy: -0.000 local terms energy: -89.860720 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -25.304 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: 337 Temperature: 1.000000 Total energy: -298.871667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.871667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.095606 (E_RNA) where: Base-Base interactions energy: -205.866 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.011 local terms energy: -93.218786 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -27.448 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: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -286.498157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.498157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.782488 (E_RNA) where: Base-Base interactions energy: -194.747 where: short stacking energy: -84.238 Base-Backbone interact. energy: -0.043 local terms energy: -91.992155 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -25.432 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -290.215247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.215247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.473615 (E_RNA) where: Base-Base interactions energy: -195.736 where: short stacking energy: -89.028 Base-Backbone interact. energy: 0.170 local terms energy: -94.907703 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -281.182464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.182464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.383114 (E_RNA) where: Base-Base interactions energy: -196.824 where: short stacking energy: -82.961 Base-Backbone interact. energy: -0.005 local terms energy: -84.553933 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -25.941 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -275.525983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.848150 (E_RNA) where: Base-Base interactions energy: -191.940 where: short stacking energy: -82.836 Base-Backbone interact. energy: -0.602 local terms energy: -83.306749 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -25.761 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: 337 Temperature: 1.250000 Total energy: -255.496784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.496784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.918869 (E_RNA) where: Base-Base interactions energy: -180.070 where: short stacking energy: -75.572 Base-Backbone interact. energy: -0.165 local terms energy: -75.684269 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -257.501666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.501666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.778504 (E_RNA) where: Base-Base interactions energy: -176.319 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.417 local terms energy: -81.042614 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -265.056230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.056230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.194138 (E_RNA) where: Base-Base interactions energy: -177.643 where: short stacking energy: -73.329 Base-Backbone interact. energy: -0.048 local terms energy: -87.502699 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -21.660 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: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -298.972117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.972117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.025268 (E_RNA) where: Base-Base interactions energy: -204.734 where: short stacking energy: -90.945 Base-Backbone interact. energy: -0.015 local terms energy: -94.276273 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -294.048334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.048334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.508227 (E_RNA) where: Base-Base interactions energy: -199.604 where: short stacking energy: -85.535 Base-Backbone interact. energy: -0.080 local terms energy: -94.824070 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -294.625003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.625003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.710624 (E_RNA) where: Base-Base interactions energy: -203.699 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.331 local terms energy: -90.680851 where: bonds (distance) C4'-P energy: -15.315 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -28.362 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -288.914914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.914914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.966268 (E_RNA) where: Base-Base interactions energy: -197.705 where: short stacking energy: -82.763 Base-Backbone interact. energy: -0.000 local terms energy: -91.261149 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -25.406 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -286.701664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.701664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.981454 (E_RNA) where: Base-Base interactions energy: -192.858 where: short stacking energy: -79.978 Base-Backbone interact. energy: 0.422 local terms energy: -94.545596 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -25.519 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -283.582626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.582626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.869500 (E_RNA) where: Base-Base interactions energy: -195.444 where: short stacking energy: -89.913 Base-Backbone interact. energy: -0.101 local terms energy: -88.324126 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -259.052965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.052965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.188162 (E_RNA) where: Base-Base interactions energy: -182.563 where: short stacking energy: -72.290 Base-Backbone interact. energy: -0.049 local terms energy: -76.576276 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -13.730 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -272.640578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.640578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.005415 (E_RNA) where: Base-Base interactions energy: -190.381 where: short stacking energy: -82.078 Base-Backbone interact. energy: -0.086 local terms energy: -82.538483 where: bonds (distance) C4'-P energy: -9.930 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -274.731376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.731376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.913576 (E_RNA) where: Base-Base interactions energy: -188.416 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.053 local terms energy: -86.445240 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -27.563 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -261.112479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.112479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.410899 (E_RNA) where: Base-Base interactions energy: -181.800 where: short stacking energy: -75.177 Base-Backbone interact. energy: -1.219 local terms energy: -78.392596 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -300.303347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.303347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.326582 (E_RNA) where: Base-Base interactions energy: -207.269 where: short stacking energy: -90.910 Base-Backbone interact. energy: -0.004 local terms energy: -93.053397 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -29.019 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -302.255351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.255351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.259456 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -88.021 Base-Backbone interact. energy: -0.001 local terms energy: -93.516663 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -28.462 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: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -296.097177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.097177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.305205 (E_RNA) where: Base-Base interactions energy: -197.209 where: short stacking energy: -87.156 Base-Backbone interact. energy: -0.005 local terms energy: -99.091080 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -25.435 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -288.934342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.934342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.971993 (E_RNA) where: Base-Base interactions energy: -199.520 where: short stacking energy: -82.291 Base-Backbone interact. energy: -0.040 local terms energy: -89.412383 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -26.298 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: 339 Temperature: 1.100000 Total energy: -287.547256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.547256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.547256 (E_RNA) where: Base-Base interactions energy: -201.403 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.003 local terms energy: -86.141905 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -26.939 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: 339 Temperature: 1.150000 Total energy: -284.022505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.022505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.136831 (E_RNA) where: Base-Base interactions energy: -193.646 where: short stacking energy: -81.990 Base-Backbone interact. energy: -0.176 local terms energy: -90.314651 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -25.859 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -277.066188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.066188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.530025 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -82.815 Base-Backbone interact. energy: -0.633 local terms energy: -91.755382 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -26.969 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: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -266.998525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.998525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.053167 (E_RNA) where: Base-Base interactions energy: -182.887 where: short stacking energy: -75.908 Base-Backbone interact. energy: -0.014 local terms energy: -84.152439 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -25.933 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: 7 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -278.899950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.899950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.228015 (E_RNA) where: Base-Base interactions energy: -192.488 where: short stacking energy: -80.693 Base-Backbone interact. energy: -0.013 local terms energy: -86.726168 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -26.270 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -264.101329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.101329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.649463 (E_RNA) where: Base-Base interactions energy: -183.613 where: short stacking energy: -80.384 Base-Backbone interact. energy: -0.009 local terms energy: -81.027623 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -23.779 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: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -300.936012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.936012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.943069 (E_RNA) where: Base-Base interactions energy: -208.885 where: short stacking energy: -87.241 Base-Backbone interact. energy: -0.587 local terms energy: -91.471651 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -26.554 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -299.967330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.967330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.079092 (E_RNA) where: Base-Base interactions energy: -198.440 where: short stacking energy: -84.760 Base-Backbone interact. energy: -0.000 local terms energy: -101.638892 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -27.270 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: 340 Temperature: 1.000000 Total energy: -286.648016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.648016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.847432 (E_RNA) where: Base-Base interactions energy: -202.411 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.478 local terms energy: -83.958864 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -20.133 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -290.686374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.686374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.859299 (E_RNA) where: Base-Base interactions energy: -203.778 where: short stacking energy: -94.738 Base-Backbone interact. energy: -0.019 local terms energy: -87.061929 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -288.456716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.456716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.682312 (E_RNA) where: Base-Base interactions energy: -199.695 where: short stacking energy: -85.418 Base-Backbone interact. energy: -0.056 local terms energy: -88.931276 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -280.708683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.708683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.020291 (E_RNA) where: Base-Base interactions energy: -191.685 where: short stacking energy: -82.006 Base-Backbone interact. energy: -0.342 local terms energy: -88.993421 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -21.069 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: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -271.135367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.135367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.600184 (E_RNA) where: Base-Base interactions energy: -181.869 where: short stacking energy: -82.193 Base-Backbone interact. energy: -0.152 local terms energy: -89.580004 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -18.916 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -267.060065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.060065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.191135 (E_RNA) where: Base-Base interactions energy: -185.132 where: short stacking energy: -76.338 Base-Backbone interact. energy: -0.651 local terms energy: -81.407435 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -24.837 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: 10 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -270.125391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.125391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.356033 (E_RNA) where: Base-Base interactions energy: -189.994 where: short stacking energy: -82.475 Base-Backbone interact. energy: -0.013 local terms energy: -80.348706 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -24.126 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -268.770108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.770108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.988100 (E_RNA) where: Base-Base interactions energy: -186.787 where: short stacking energy: -79.600 Base-Backbone interact. energy: -0.740 local terms energy: -81.461105 where: bonds (distance) C4'-P energy: -9.279 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -24.508 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: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -299.586203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.586203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.628070 (E_RNA) where: Base-Base interactions energy: -203.067 where: short stacking energy: -87.976 Base-Backbone interact. energy: -0.004 local terms energy: -96.557095 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -24.109 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -302.187497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.187497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.293881 (E_RNA) where: Base-Base interactions energy: -207.199 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.404 local terms energy: -94.690411 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -28.626 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -283.976416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.976416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.291335 (E_RNA) where: Base-Base interactions energy: -192.936 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.017 local terms energy: -91.339157 where: bonds (distance) C4'-P energy: -15.823 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -24.818 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -294.146756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.146756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.265851 (E_RNA) where: Base-Base interactions energy: -203.752 where: short stacking energy: -90.285 Base-Backbone interact. energy: -0.008 local terms energy: -90.505918 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -26.865 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: 341 Temperature: 1.100000 Total energy: -287.141137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.141137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.433654 (E_RNA) where: Base-Base interactions energy: -193.073 where: short stacking energy: -86.820 Base-Backbone interact. energy: -0.041 local terms energy: -94.319748 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -27.926 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -280.663315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.663315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.816586 (E_RNA) where: Base-Base interactions energy: -192.551 where: short stacking energy: -80.960 Base-Backbone interact. energy: -0.013 local terms energy: -88.251960 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -24.330 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: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -280.660746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.660746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.022387 (E_RNA) where: Base-Base interactions energy: -194.042 where: short stacking energy: -80.126 Base-Backbone interact. energy: -0.386 local terms energy: -86.594001 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -23.331 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: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -285.333039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.333039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.793656 (E_RNA) where: Base-Base interactions energy: -189.492 where: short stacking energy: -86.686 Base-Backbone interact. energy: -0.053 local terms energy: -96.248241 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -29.589 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -250.666226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.666226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.966238 (E_RNA) where: Base-Base interactions energy: -182.415 where: short stacking energy: -78.503 Base-Backbone interact. energy: -0.040 local terms energy: -68.510589 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -7.507 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -259.556274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.556274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.717793 (E_RNA) where: Base-Base interactions energy: -184.444 where: short stacking energy: -78.849 Base-Backbone interact. energy: 1.966 local terms energy: -77.240123 where: bonds (distance) C4'-P energy: -12.039 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -20.756 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -304.624940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.624940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.886537 (E_RNA) where: Base-Base interactions energy: -207.622 where: short stacking energy: -92.794 Base-Backbone interact. energy: -0.100 local terms energy: -97.164850 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -27.851 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: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -298.952187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.952187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.058663 (E_RNA) where: Base-Base interactions energy: -204.275 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.100 local terms energy: -94.683265 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -291.497584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.497584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.771056 (E_RNA) where: Base-Base interactions energy: -199.713 where: short stacking energy: -88.821 Base-Backbone interact. energy: -0.476 local terms energy: -91.582291 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -27.895 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -285.692233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.692233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.933722 (E_RNA) where: Base-Base interactions energy: -199.893 where: short stacking energy: -86.086 Base-Backbone interact. energy: -0.085 local terms energy: -85.955961 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -292.912048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.912048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.233939 (E_RNA) where: Base-Base interactions energy: -208.912 where: short stacking energy: -87.895 Base-Backbone interact. energy: -0.393 local terms energy: -83.928489 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -285.323564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.323564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.430529 (E_RNA) where: Base-Base interactions energy: -197.198 where: short stacking energy: -84.759 Base-Backbone interact. energy: -0.070 local terms energy: -88.161877 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -25.638 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -286.639228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.639228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.782956 (E_RNA) where: Base-Base interactions energy: -195.634 where: short stacking energy: -86.514 Base-Backbone interact. energy: -0.000 local terms energy: -91.148624 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -274.398696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.398696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.108512 (E_RNA) where: Base-Base interactions energy: -187.733 where: short stacking energy: -81.044 Base-Backbone interact. energy: -0.350 local terms energy: -87.025484 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -277.882513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.882513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.020744 (E_RNA) where: Base-Base interactions energy: -191.541 where: short stacking energy: -86.730 Base-Backbone interact. energy: -0.001 local terms energy: -86.479227 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -26.632 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -253.945193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.945193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.331957 (E_RNA) where: Base-Base interactions energy: -176.420 where: short stacking energy: -70.573 Base-Backbone interact. energy: 0.668 local terms energy: -78.580138 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -23.881 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -302.970932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.970932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.972202 (E_RNA) where: Base-Base interactions energy: -207.102 where: short stacking energy: -89.380 Base-Backbone interact. energy: -0.239 local terms energy: -95.631998 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -27.632 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: 343 Temperature: 0.950000 Total energy: -294.284639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.284639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.291654 (E_RNA) where: Base-Base interactions energy: -200.272 where: short stacking energy: -87.167 Base-Backbone interact. energy: -0.002 local terms energy: -94.017287 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -25.678 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: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -293.534010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.534010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.623931 (E_RNA) where: Base-Base interactions energy: -206.721 where: short stacking energy: -81.443 Base-Backbone interact. energy: -0.006 local terms energy: -86.897133 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -28.133 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -290.844773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.844773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.969616 (E_RNA) where: Base-Base interactions energy: -202.352 where: short stacking energy: -86.001 Base-Backbone interact. energy: -0.131 local terms energy: -88.486077 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -26.803 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -282.937130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.937130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.221336 (E_RNA) where: Base-Base interactions energy: -203.602 where: short stacking energy: -81.379 Base-Backbone interact. energy: -0.092 local terms energy: -79.527742 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -24.383 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: 10 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -288.972021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.972021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.161192 (E_RNA) where: Base-Base interactions energy: -198.270 where: short stacking energy: -83.069 Base-Backbone interact. energy: -0.102 local terms energy: -90.789284 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -282.853530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.853530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.885289 (E_RNA) where: Base-Base interactions energy: -198.602 where: short stacking energy: -83.812 Base-Backbone interact. energy: -0.001 local terms energy: -84.282304 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -283.721803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.721803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.930893 (E_RNA) where: Base-Base interactions energy: -195.746 where: short stacking energy: -85.852 Base-Backbone interact. energy: -0.292 local terms energy: -87.892320 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -25.130 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: 343 Temperature: 1.300000 Total energy: -260.268046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.268046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.126394 (E_RNA) where: Base-Base interactions energy: -184.495 where: short stacking energy: -76.945 Base-Backbone interact. energy: -0.064 local terms energy: -76.567288 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -22.376 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: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -246.854114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.854114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.006380 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -66.157 Base-Backbone interact. energy: 0.922 local terms energy: -77.769056 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -297.752722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.752722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.899386 (E_RNA) where: Base-Base interactions energy: -200.513 where: short stacking energy: -85.734 Base-Backbone interact. energy: -0.001 local terms energy: -97.385361 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -24.775 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: 344 Temperature: 0.950000 Total energy: -300.004288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.004288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.311901 (E_RNA) where: Base-Base interactions energy: -202.595 where: short stacking energy: -87.896 Base-Backbone interact. energy: -0.001 local terms energy: -97.716166 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -295.738360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.738360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.834873 (E_RNA) where: Base-Base interactions energy: -203.342 where: short stacking energy: -91.286 Base-Backbone interact. energy: -0.603 local terms energy: -91.890713 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -21.145 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -27.954 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: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -288.130766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.130766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.145961 (E_RNA) where: Base-Base interactions energy: -200.999 where: short stacking energy: -85.360 Base-Backbone interact. energy: -0.003 local terms energy: -87.144292 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.395 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: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -283.889334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.889334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.216491 (E_RNA) where: Base-Base interactions energy: -195.316 where: short stacking energy: -78.302 Base-Backbone interact. energy: -0.957 local terms energy: -87.943720 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -289.860394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.860394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.205983 (E_RNA) where: Base-Base interactions energy: -200.145 where: short stacking energy: -88.505 Base-Backbone interact. energy: -0.089 local terms energy: -89.971601 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -27.729 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: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -282.240405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.240405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.368171 (E_RNA) where: Base-Base interactions energy: -194.743 where: short stacking energy: -81.664 Base-Backbone interact. energy: -0.372 local terms energy: -87.253343 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.454 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -264.874879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.874879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.298068 (E_RNA) where: Base-Base interactions energy: -177.987 where: short stacking energy: -73.008 Base-Backbone interact. energy: -0.781 local terms energy: -86.529687 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -270.472004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.472004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.182634 (E_RNA) where: Base-Base interactions energy: -188.549 where: short stacking energy: -78.077 Base-Backbone interact. energy: -0.034 local terms energy: -82.599795 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.558 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -22.810 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: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -255.220068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.220068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.449839 (E_RNA) where: Base-Base interactions energy: -170.942 where: short stacking energy: -68.887 Base-Backbone interact. energy: -0.026 local terms energy: -84.481572 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -13.573 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -21.820 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: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -302.801955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.801955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.895012 (E_RNA) where: Base-Base interactions energy: -205.930 where: short stacking energy: -89.194 Base-Backbone interact. energy: -0.002 local terms energy: -96.963127 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -28.284 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: 345 Temperature: 0.950000 Total energy: -297.344688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.344688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.530581 (E_RNA) where: Base-Base interactions energy: -206.653 where: short stacking energy: -93.141 Base-Backbone interact. energy: -0.001 local terms energy: -90.876897 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -24.608 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: 345 Temperature: 1.000000 Total energy: -297.149867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.149867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.489809 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -80.175 Base-Backbone interact. energy: -0.009 local terms energy: -99.965804 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -13.039 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -299.960419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.960419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968089 (E_RNA) where: Base-Base interactions energy: -205.393 where: short stacking energy: -91.028 Base-Backbone interact. energy: -0.187 local terms energy: -94.388463 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -27.378 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: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -281.942762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.942762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.173117 (E_RNA) where: Base-Base interactions energy: -188.884 where: short stacking energy: -79.937 Base-Backbone interact. energy: -0.706 local terms energy: -92.583153 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -24.664 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: 7 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -276.020171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.020171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.208609 (E_RNA) where: Base-Base interactions energy: -191.943 where: short stacking energy: -84.082 Base-Backbone interact. energy: -0.004 local terms energy: -84.261738 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -283.023563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.023563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.193289 (E_RNA) where: Base-Base interactions energy: -192.695 where: short stacking energy: -84.641 Base-Backbone interact. energy: -0.255 local terms energy: -90.243471 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -25.822 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: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -276.210355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.210355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.346888 (E_RNA) where: Base-Base interactions energy: -192.005 where: short stacking energy: -79.133 Base-Backbone interact. energy: -0.757 local terms energy: -83.585254 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -22.914 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: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -282.216970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.216970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.529486 (E_RNA) where: Base-Base interactions energy: -198.476 where: short stacking energy: -84.131 Base-Backbone interact. energy: 0.546 local terms energy: -84.599373 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -265.666835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.666835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.000573 (E_RNA) where: Base-Base interactions energy: -192.478 where: short stacking energy: -85.755 Base-Backbone interact. energy: -0.007 local terms energy: -73.515219 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -10.512 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -25.447 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: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -299.649734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.649734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.067428 (E_RNA) where: Base-Base interactions energy: -198.815 where: short stacking energy: -79.141 Base-Backbone interact. energy: -0.699 local terms energy: -100.553347 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -300.125455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.125455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.176095 (E_RNA) where: Base-Base interactions energy: -201.053 where: short stacking energy: -83.262 Base-Backbone interact. energy: -0.023 local terms energy: -99.100203 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -288.792676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.792676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.800092 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -82.159 Base-Backbone interact. energy: 1.286 local terms energy: -94.614000 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -27.182 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -282.898009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.898009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.012623 (E_RNA) where: Base-Base interactions energy: -196.704 where: short stacking energy: -84.319 Base-Backbone interact. energy: -0.114 local terms energy: -86.195170 where: bonds (distance) C4'-P energy: -15.894 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -20.619 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -22.587 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: 346 Temperature: 1.100000 Total energy: -280.724199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.056476 (E_RNA) where: Base-Base interactions energy: -198.390 where: short stacking energy: -82.174 Base-Backbone interact. energy: -0.134 local terms energy: -82.532812 where: bonds (distance) C4'-P energy: -10.065 bonds (distance) P-C4' energy: -15.242 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -27.806 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: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -281.720932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.720932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.116556 (E_RNA) where: Base-Base interactions energy: -195.798 where: short stacking energy: -84.353 Base-Backbone interact. energy: -0.002 local terms energy: -86.317375 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -276.363363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.363363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.586148 (E_RNA) where: Base-Base interactions energy: -189.923 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.011 local terms energy: -86.652444 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -25.524 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -271.385854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.385854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.549147 (E_RNA) where: Base-Base interactions energy: -185.236 where: short stacking energy: -80.163 Base-Backbone interact. energy: -0.003 local terms energy: -86.310823 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -22.263 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -278.944718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.944718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.054162 (E_RNA) where: Base-Base interactions energy: -197.188 where: short stacking energy: -82.611 Base-Backbone interact. energy: -0.343 local terms energy: -81.523646 where: bonds (distance) C4'-P energy: -7.842 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -279.436208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.436208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.671632 (E_RNA) where: Base-Base interactions energy: -188.760 where: short stacking energy: -86.205 Base-Backbone interact. energy: -0.090 local terms energy: -90.821802 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -25.851 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: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -301.633047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.633047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.707582 (E_RNA) where: Base-Base interactions energy: -205.814 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.631 local terms energy: -95.262612 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -26.732 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: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -294.579755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.579755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.722517 (E_RNA) where: Base-Base interactions energy: -203.807 where: short stacking energy: -88.413 Base-Backbone interact. energy: -0.043 local terms energy: -90.872412 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -293.699977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.699977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.830923 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -86.460 Base-Backbone interact. energy: -0.001 local terms energy: -93.522991 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -26.855 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -289.656135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.656135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.704402 (E_RNA) where: Base-Base interactions energy: -203.121 where: short stacking energy: -85.201 Base-Backbone interact. energy: -0.010 local terms energy: -86.574015 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -26.790 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: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -284.858179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.858179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.901594 (E_RNA) where: Base-Base interactions energy: -197.369 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.543 local terms energy: -86.989661 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -27.389 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: 347 Temperature: 1.150000 Total energy: -281.879258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.879258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.536674 (E_RNA) where: Base-Base interactions energy: -190.897 where: short stacking energy: -82.999 Base-Backbone interact. energy: 1.258 local terms energy: -92.898235 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -24.078 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: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -277.450645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.450645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.619618 (E_RNA) where: Base-Base interactions energy: -195.475 where: short stacking energy: -85.405 Base-Backbone interact. energy: -0.003 local terms energy: -82.141085 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -8.542 tors. eta vs tors. theta energy: -24.258 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: 347 Temperature: 1.250000 Total energy: -276.643385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.750565 (E_RNA) where: Base-Base interactions energy: -195.088 where: short stacking energy: -82.942 Base-Backbone interact. energy: -0.007 local terms energy: -81.656134 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -24.871 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -269.933662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.933662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.015776 (E_RNA) where: Base-Base interactions energy: -186.292 where: short stacking energy: -74.717 Base-Backbone interact. energy: -0.153 local terms energy: -83.570713 where: bonds (distance) C4'-P energy: -12.970 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -22.750 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: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -268.540029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.540029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.809542 (E_RNA) where: Base-Base interactions energy: -191.534 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.029 local terms energy: -77.246275 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -25.893 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -307.679471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.679471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.772092 (E_RNA) where: Base-Base interactions energy: -211.282 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.003 local terms energy: -96.487742 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -26.875 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: 348 Temperature: 0.950000 Total energy: -294.267095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.267095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.365561 (E_RNA) where: Base-Base interactions energy: -204.752 where: short stacking energy: -91.581 Base-Backbone interact. energy: -0.000 local terms energy: -89.613034 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -293.642277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.642277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.695737 (E_RNA) where: Base-Base interactions energy: -199.955 where: short stacking energy: -88.131 Base-Backbone interact. energy: -0.001 local terms energy: -93.740409 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -10.936 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -289.796209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.796209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.006873 (E_RNA) where: Base-Base interactions energy: -201.148 where: short stacking energy: -90.497 Base-Backbone interact. energy: -0.072 local terms energy: -88.786799 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -287.009890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.009890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.161767 (E_RNA) where: Base-Base interactions energy: -193.651 where: short stacking energy: -81.661 Base-Backbone interact. energy: -0.004 local terms energy: -93.506592 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -283.684705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.684705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.840651 (E_RNA) where: Base-Base interactions energy: -191.636 where: short stacking energy: -82.877 Base-Backbone interact. energy: -0.002 local terms energy: -92.203316 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -289.411153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.411153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.473238 (E_RNA) where: Base-Base interactions energy: -198.611 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.039 local terms energy: -90.823079 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -5.315 tors. eta vs tors. theta energy: -26.602 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -270.341838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.341838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.480279 (E_RNA) where: Base-Base interactions energy: -189.362 where: short stacking energy: -77.903 Base-Backbone interact. energy: -0.011 local terms energy: -81.106847 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -6.246 tors. eta vs tors. theta energy: -25.417 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -268.104825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.104825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.121994 (E_RNA) where: Base-Base interactions energy: -186.190 where: short stacking energy: -71.861 Base-Backbone interact. energy: 1.004 local terms energy: -82.936325 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -12.164 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -21.940 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: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -213.780844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.780844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.437898 (E_RNA) where: Base-Base interactions energy: -150.521 where: short stacking energy: -65.133 Base-Backbone interact. energy: -0.942 local terms energy: -70.975081 where: bonds (distance) C4'-P energy: -8.748 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -12.643 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 8.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -297.965297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.965297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.101602 (E_RNA) where: Base-Base interactions energy: -205.737 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.005 local terms energy: -92.360154 where: bonds (distance) C4'-P energy: -18.088 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -294.742410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.742410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.806381 (E_RNA) where: Base-Base interactions energy: -199.185 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.033 local terms energy: -95.588514 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -26.703 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -295.941839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.941839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.390998 (E_RNA) where: Base-Base interactions energy: -208.098 where: short stacking energy: -90.795 Base-Backbone interact. energy: -0.007 local terms energy: -88.285838 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -294.744809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.744809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.871511 (E_RNA) where: Base-Base interactions energy: -201.908 where: short stacking energy: -87.293 Base-Backbone interact. energy: -0.000 local terms energy: -92.962675 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -26.334 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -291.009497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.009497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.118073 (E_RNA) where: Base-Base interactions energy: -202.496 where: short stacking energy: -87.871 Base-Backbone interact. energy: -0.006 local terms energy: -88.615691 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -27.586 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: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -280.829370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.829370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.488909 (E_RNA) where: Base-Base interactions energy: -198.178 where: short stacking energy: -87.233 Base-Backbone interact. energy: -1.310 local terms energy: -82.000338 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -26.449 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -273.612785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.612785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.735438 (E_RNA) where: Base-Base interactions energy: -187.013 where: short stacking energy: -84.218 Base-Backbone interact. energy: -0.126 local terms energy: -86.596818 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -261.530525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.530525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.641816 (E_RNA) where: Base-Base interactions energy: -185.568 where: short stacking energy: -81.783 Base-Backbone interact. energy: -0.027 local terms energy: -76.046523 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -13.376 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -275.120739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.120739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.214650 (E_RNA) where: Base-Base interactions energy: -193.077 where: short stacking energy: -82.684 Base-Backbone interact. energy: -0.154 local terms energy: -81.983999 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -14.374 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -26.472 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: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -245.297854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.297854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.533632 (E_RNA) where: Base-Base interactions energy: -170.197 where: short stacking energy: -69.888 Base-Backbone interact. energy: -0.007 local terms energy: -76.330428 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -7.767 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -21.101 Dist. restrs. and SS energy: 1.236 (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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -301.572094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.572094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.616269 (E_RNA) where: Base-Base interactions energy: -212.756 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.001 local terms energy: -88.859170 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -27.264 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: 350 Temperature: 0.950000 Total energy: -298.875625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.875625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.890577 (E_RNA) where: Base-Base interactions energy: -201.314 where: short stacking energy: -87.367 Base-Backbone interact. energy: -0.094 local terms energy: -97.482705 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -11.298 tors. eta vs tors. theta energy: -28.531 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: 350 Temperature: 1.000000 Total energy: -298.885642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.885642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.985684 (E_RNA) where: Base-Base interactions energy: -208.233 where: short stacking energy: -89.426 Base-Backbone interact. energy: -1.001 local terms energy: -89.751377 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -27.414 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: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -288.092594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.092594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.145713 (E_RNA) where: Base-Base interactions energy: -200.422 where: short stacking energy: -83.718 Base-Backbone interact. energy: -0.124 local terms energy: -87.599337 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -26.339 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: 350 Temperature: 1.100000 Total energy: -284.314724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.314724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.624490 (E_RNA) where: Base-Base interactions energy: -197.416 where: short stacking energy: -83.739 Base-Backbone interact. energy: -0.157 local terms energy: -87.051768 where: bonds (distance) C4'-P energy: -10.637 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -25.731 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: 6, replica: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -281.598376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.598376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.691905 (E_RNA) where: Base-Base interactions energy: -200.986 where: short stacking energy: -82.121 Base-Backbone interact. energy: -0.111 local terms energy: -80.594748 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -24.943 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: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -275.944207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.944207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.089409 (E_RNA) where: Base-Base interactions energy: -196.200 where: short stacking energy: -85.618 Base-Backbone interact. energy: -0.667 local terms energy: -79.221578 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -272.408826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.408826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.849590 (E_RNA) where: Base-Base interactions energy: -189.054 where: short stacking energy: -80.850 Base-Backbone interact. energy: 0.033 local terms energy: -83.829401 where: bonds (distance) C4'-P energy: -16.511 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -271.643964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.643964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.829028 (E_RNA) where: Base-Base interactions energy: -188.535 where: short stacking energy: -77.685 Base-Backbone interact. energy: -0.247 local terms energy: -83.047567 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -7.890 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -26.936 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -268.137204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.137204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.615853 (E_RNA) where: Base-Base interactions energy: -181.808 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.044 local terms energy: -86.764706 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -24.201 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: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -302.995885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.995885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.172665 (E_RNA) where: Base-Base interactions energy: -207.545 where: short stacking energy: -89.821 Base-Backbone interact. energy: -0.211 local terms energy: -95.417087 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -297.618975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.618975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.879284 (E_RNA) where: Base-Base interactions energy: -202.050 where: short stacking energy: -88.673 Base-Backbone interact. energy: -0.042 local terms energy: -95.788103 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -293.399787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.399787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.410075 (E_RNA) where: Base-Base interactions energy: -204.713 where: short stacking energy: -89.810 Base-Backbone interact. energy: -0.110 local terms energy: -88.587269 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -25.747 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: 351 Temperature: 1.050000 Total energy: -290.671006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.671006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.672652 (E_RNA) where: Base-Base interactions energy: -197.935 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.077 local terms energy: -92.660143 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -27.071 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: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -289.728703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.728703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.915987 (E_RNA) where: Base-Base interactions energy: -202.052 where: short stacking energy: -87.324 Base-Backbone interact. energy: -0.054 local terms energy: -87.809876 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -26.148 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: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -278.098859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.098859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.425938 (E_RNA) where: Base-Base interactions energy: -194.538 where: short stacking energy: -83.562 Base-Backbone interact. energy: -0.005 local terms energy: -83.883062 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -12.780 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -22.674 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -269.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.614561 (E_RNA) where: Base-Base interactions energy: -193.296 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.008 local terms energy: -76.310195 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -10.348 flat angles C4'-P-C4' energy: -14.851 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -24.584 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -272.323723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.323723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.839651 (E_RNA) where: Base-Base interactions energy: -196.319 where: short stacking energy: -81.733 Base-Backbone interact. energy: -0.089 local terms energy: -76.432248 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -24.597 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: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -276.308503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.308503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.691821 (E_RNA) where: Base-Base interactions energy: -197.628 where: short stacking energy: -81.809 Base-Backbone interact. energy: -0.378 local terms energy: -78.685827 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -24.855 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: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -268.199377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.199377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.331503 (E_RNA) where: Base-Base interactions energy: -193.438 where: short stacking energy: -80.898 Base-Backbone interact. energy: 0.843 local terms energy: -75.736860 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -11.188 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -29.096 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -301.544287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.544287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626501 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -91.191 Base-Backbone interact. energy: -0.290 local terms energy: -92.947501 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -27.120 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: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -294.784675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.784675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.793094 (E_RNA) where: Base-Base interactions energy: -208.200 where: short stacking energy: -90.972 Base-Backbone interact. energy: -0.127 local terms energy: -86.465625 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -11.211 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -28.806 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: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -295.617151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.617151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.982083 (E_RNA) where: Base-Base interactions energy: -204.449 where: short stacking energy: -86.852 Base-Backbone interact. energy: -0.000 local terms energy: -91.532678 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -288.280414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.280414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.504130 (E_RNA) where: Base-Base interactions energy: -202.999 where: short stacking energy: -86.062 Base-Backbone interact. energy: -0.014 local terms energy: -85.490939 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.158 tors. eta vs tors. theta energy: -25.284 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -280.402754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.402754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.569806 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.144 local terms energy: -77.353954 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -8.191 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -23.128 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -282.063495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.063495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.134829 (E_RNA) where: Base-Base interactions energy: -189.531 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.276 local terms energy: -92.328205 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -24.818 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: 7 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -281.577797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.577797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.048126 (E_RNA) where: Base-Base interactions energy: -193.678 where: short stacking energy: -80.800 Base-Backbone interact. energy: 1.078 local terms energy: -89.448345 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -28.186 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -277.334735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.334735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.503891 (E_RNA) where: Base-Base interactions energy: -193.419 where: short stacking energy: -80.768 Base-Backbone interact. energy: -0.002 local terms energy: -84.082182 where: bonds (distance) C4'-P energy: -14.717 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -25.734 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -265.155185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.155185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.417096 (E_RNA) where: Base-Base interactions energy: -183.643 where: short stacking energy: -76.397 Base-Backbone interact. energy: -0.079 local terms energy: -81.695799 where: bonds (distance) C4'-P energy: -11.755 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -23.449 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: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -265.003116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.003116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.111448 (E_RNA) where: Base-Base interactions energy: -191.177 where: short stacking energy: -73.059 Base-Backbone interact. energy: -0.303 local terms energy: -73.631131 where: bonds (distance) C4'-P energy: -7.105 bonds (distance) P-C4' energy: -11.919 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -25.090 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: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -305.898133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.898133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.992346 (E_RNA) where: Base-Base interactions energy: -209.708 where: short stacking energy: -93.306 Base-Backbone interact. energy: -0.001 local terms energy: -96.282827 where: bonds (distance) C4'-P energy: -20.254 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -20.211 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -28.419 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -301.751704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.751704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.925308 (E_RNA) where: Base-Base interactions energy: -209.570 where: short stacking energy: -90.415 Base-Backbone interact. energy: -0.472 local terms energy: -91.883178 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -303.482739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.482739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.715936 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -88.351 Base-Backbone interact. energy: -0.296 local terms energy: -96.610707 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -297.452040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.452040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.766779 (E_RNA) where: Base-Base interactions energy: -200.062 where: short stacking energy: -87.365 Base-Backbone interact. energy: -0.001 local terms energy: -97.703746 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -26.050 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -290.384418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.384418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.522484 (E_RNA) where: Base-Base interactions energy: -197.467 where: short stacking energy: -87.386 Base-Backbone interact. energy: -0.157 local terms energy: -92.898439 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -26.120 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: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -285.116004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.116004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.325583 (E_RNA) where: Base-Base interactions energy: -203.859 where: short stacking energy: -89.119 Base-Backbone interact. energy: -0.117 local terms energy: -81.350472 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -26.104 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: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -280.514215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.514215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.676317 (E_RNA) where: Base-Base interactions energy: -199.341 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.006 local terms energy: -81.329091 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -24.240 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -275.852687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.852687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.129276 (E_RNA) where: Base-Base interactions energy: -189.946 where: short stacking energy: -83.283 Base-Backbone interact. energy: -0.075 local terms energy: -86.108483 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -9.592 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -25.277 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -269.280381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.280381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.771349 (E_RNA) where: Base-Base interactions energy: -185.022 where: short stacking energy: -75.623 Base-Backbone interact. energy: -0.177 local terms energy: -84.572676 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -11.205 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -274.809396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.809396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.948184 (E_RNA) where: Base-Base interactions energy: -193.118 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.004 local terms energy: -81.825847 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -301.834976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.834976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.916056 (E_RNA) where: Base-Base interactions energy: -202.417 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.259 local terms energy: -99.239602 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -29.728 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -296.845944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.845944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.026031 (E_RNA) where: Base-Base interactions energy: -205.807 where: short stacking energy: -93.702 Base-Backbone interact. energy: -0.600 local terms energy: -90.618747 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -293.057016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.057016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.481233 (E_RNA) where: Base-Base interactions energy: -203.866 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.011 local terms energy: -89.603908 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -17.894 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -25.583 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: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -290.368532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.368532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.376088 (E_RNA) where: Base-Base interactions energy: -196.282 where: short stacking energy: -83.194 Base-Backbone interact. energy: -0.053 local terms energy: -94.041373 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -29.257 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: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -283.653317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.653317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.893818 (E_RNA) where: Base-Base interactions energy: -192.886 where: short stacking energy: -86.846 Base-Backbone interact. energy: -0.148 local terms energy: -90.860015 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -279.530401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.530401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.766204 (E_RNA) where: Base-Base interactions energy: -197.208 where: short stacking energy: -82.254 Base-Backbone interact. energy: -0.035 local terms energy: -82.522359 where: bonds (distance) C4'-P energy: -9.009 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -26.114 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -276.952770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.952770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.427374 (E_RNA) where: Base-Base interactions energy: -187.560 where: short stacking energy: -86.419 Base-Backbone interact. energy: -0.000 local terms energy: -89.866647 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -277.156084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.156084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.219193 (E_RNA) where: Base-Base interactions energy: -192.339 where: short stacking energy: -81.991 Base-Backbone interact. energy: -0.009 local terms energy: -84.870864 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -23.788 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: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -271.752595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.752595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.258703 (E_RNA) where: Base-Base interactions energy: -189.888 where: short stacking energy: -83.346 Base-Backbone interact. energy: -0.126 local terms energy: -82.244992 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -10.430 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -260.470880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.470880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.505792 (E_RNA) where: Base-Base interactions energy: -192.335 where: short stacking energy: -80.815 Base-Backbone interact. energy: -0.021 local terms energy: -68.149464 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -8.276 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -6.135 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -297.940161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.940161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.980389 (E_RNA) where: Base-Base interactions energy: -201.559 where: short stacking energy: -88.153 Base-Backbone interact. energy: -0.312 local terms energy: -96.109372 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -28.191 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: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -298.507310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.507310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631009 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -91.213 Base-Backbone interact. energy: -0.085 local terms energy: -90.322355 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -27.126 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -292.279085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.279085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.684473 (E_RNA) where: Base-Base interactions energy: -198.475 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.004 local terms energy: -94.205708 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -284.551759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.551759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.632843 (E_RNA) where: Base-Base interactions energy: -193.650 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.166 local terms energy: -90.817311 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -290.402292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.402292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.536265 (E_RNA) where: Base-Base interactions energy: -200.316 where: short stacking energy: -90.808 Base-Backbone interact. energy: -0.018 local terms energy: -90.202273 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -25.831 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -279.643606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.643606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.896859 (E_RNA) where: Base-Base interactions energy: -195.406 where: short stacking energy: -88.158 Base-Backbone interact. energy: -0.072 local terms energy: -84.418946 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -25.776 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -274.145304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.145304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.772998 (E_RNA) where: Base-Base interactions energy: -186.475 where: short stacking energy: -82.704 Base-Backbone interact. energy: -0.002 local terms energy: -88.296474 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -27.121 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: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -278.145062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.145062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.253414 (E_RNA) where: Base-Base interactions energy: -203.974 where: short stacking energy: -88.981 Base-Backbone interact. energy: -0.002 local terms energy: -74.277700 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -24.919 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: 355 Temperature: 1.300000 Total energy: -233.181253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.181253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.187404 (E_RNA) where: Base-Base interactions energy: -152.686 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.000 local terms energy: -82.501494 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 2.006 (S_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: -256.104364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.104364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.217753 (E_RNA) where: Base-Base interactions energy: -174.349 where: short stacking energy: -72.454 Base-Backbone interact. energy: -0.004 local terms energy: -81.864515 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -20.561 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: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -301.942820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.942820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.115957 (E_RNA) where: Base-Base interactions energy: -209.272 where: short stacking energy: -89.278 Base-Backbone interact. energy: 0.095 local terms energy: -92.938778 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -301.542082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.542082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.559520 (E_RNA) where: Base-Base interactions energy: -207.063 where: short stacking energy: -89.526 Base-Backbone interact. energy: -0.207 local terms energy: -94.289830 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -26.899 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: 356 Temperature: 1.000000 Total energy: -288.892110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.892110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.017158 (E_RNA) where: Base-Base interactions energy: -194.753 where: short stacking energy: -80.953 Base-Backbone interact. energy: -0.000 local terms energy: -94.263342 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -298.067222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.100741 (E_RNA) where: Base-Base interactions energy: -204.046 where: short stacking energy: -85.881 Base-Backbone interact. energy: -0.242 local terms energy: -93.812124 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -25.237 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: 356 Temperature: 1.100000 Total energy: -291.111169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.111169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.222470 (E_RNA) where: Base-Base interactions energy: -198.567 where: short stacking energy: -87.474 Base-Backbone interact. energy: -0.101 local terms energy: -92.554550 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -283.920570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.920570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.151651 (E_RNA) where: Base-Base interactions energy: -193.074 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.008 local terms energy: -91.070065 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -277.514985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.514985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.630456 (E_RNA) where: Base-Base interactions energy: -185.843 where: short stacking energy: -83.062 Base-Backbone interact. energy: -0.002 local terms energy: -91.784914 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -26.922 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: 1 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -271.174130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.174130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.292294 (E_RNA) where: Base-Base interactions energy: -188.971 where: short stacking energy: -79.593 Base-Backbone interact. energy: -0.006 local terms energy: -82.315294 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -25.605 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -261.318821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.318821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.403065 (E_RNA) where: Base-Base interactions energy: -179.475 where: short stacking energy: -74.553 Base-Backbone interact. energy: -0.030 local terms energy: -81.897922 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -24.369 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: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -254.648522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.648522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.920509 (E_RNA) where: Base-Base interactions energy: -190.641 where: short stacking energy: -80.120 Base-Backbone interact. energy: -0.042 local terms energy: -64.237799 where: bonds (distance) C4'-P energy: -6.613 bonds (distance) P-C4' energy: -5.565 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -25.115 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: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -300.576491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.576491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.885806 (E_RNA) where: Base-Base interactions energy: -207.079 where: short stacking energy: -91.333 Base-Backbone interact. energy: 0.517 local terms energy: -94.323536 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -26.036 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: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -295.958742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.958742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.000139 (E_RNA) where: Base-Base interactions energy: -204.529 where: short stacking energy: -86.518 Base-Backbone interact. energy: -0.027 local terms energy: -91.444946 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -25.221 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: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -293.306351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.306351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.377450 (E_RNA) where: Base-Base interactions energy: -198.872 where: short stacking energy: -82.479 Base-Backbone interact. energy: -0.303 local terms energy: -94.202124 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -26.635 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: 5 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -288.191247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.191247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.246387 (E_RNA) where: Base-Base interactions energy: -200.524 where: short stacking energy: -84.356 Base-Backbone interact. energy: -0.073 local terms energy: -87.649348 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -26.331 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -284.705577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.705577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.904486 (E_RNA) where: Base-Base interactions energy: -195.178 where: short stacking energy: -78.764 Base-Backbone interact. energy: -0.014 local terms energy: -89.712299 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -23.166 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: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -281.196454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.196454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.337069 (E_RNA) where: Base-Base interactions energy: -196.189 where: short stacking energy: -88.140 Base-Backbone interact. energy: -0.004 local terms energy: -85.144117 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -284.546058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.546058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.689628 (E_RNA) where: Base-Base interactions energy: -195.055 where: short stacking energy: -85.037 Base-Backbone interact. energy: -0.000 local terms energy: -89.634579 where: bonds (distance) C4'-P energy: -11.375 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -279.481706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.481706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.585569 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -88.488 Base-Backbone interact. energy: -0.138 local terms energy: -81.494018 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -12.058 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -25.870 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: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -266.949556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.949556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.438655 (E_RNA) where: Base-Base interactions energy: -181.117 where: short stacking energy: -76.445 Base-Backbone interact. energy: 2.729 local terms energy: -89.050121 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -25.013 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -259.304071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.304071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.426193 (E_RNA) where: Base-Base interactions energy: -182.602 where: short stacking energy: -78.039 Base-Backbone interact. energy: 1.105 local terms energy: -77.929004 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -22.589 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: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -306.949055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.949055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.057388 (E_RNA) where: Base-Base interactions energy: -209.563 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.001 local terms energy: -97.492797 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -22.116 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -27.539 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: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -298.172567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.172567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.252024 (E_RNA) where: Base-Base interactions energy: -208.596 where: short stacking energy: -87.506 Base-Backbone interact. energy: -0.028 local terms energy: -89.628564 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -24.620 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: 358 Temperature: 1.000000 Total energy: -296.634005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.634005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718249 (E_RNA) where: Base-Base interactions energy: -206.174 where: short stacking energy: -89.112 Base-Backbone interact. energy: 0.741 local terms energy: -91.285942 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -287.840635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.840635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.139188 (E_RNA) where: Base-Base interactions energy: -197.898 where: short stacking energy: -89.121 Base-Backbone interact. energy: -0.012 local terms energy: -90.228876 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -288.259069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.259069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.579431 (E_RNA) where: Base-Base interactions energy: -199.132 where: short stacking energy: -85.784 Base-Backbone interact. energy: -0.590 local terms energy: -88.857192 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -6.915 tors. eta vs tors. theta energy: -28.942 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -270.967126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.967126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.024828 (E_RNA) where: Base-Base interactions energy: -182.634 where: short stacking energy: -78.640 Base-Backbone interact. energy: -0.219 local terms energy: -88.172607 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -24.471 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -275.948339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.948339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.206277 (E_RNA) where: Base-Base interactions energy: -185.543 where: short stacking energy: -79.196 Base-Backbone interact. energy: -0.599 local terms energy: -90.063435 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -22.618 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: 358 Temperature: 1.250000 Total energy: -275.522008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.522008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.565244 (E_RNA) where: Base-Base interactions energy: -195.070 where: short stacking energy: -74.725 Base-Backbone interact. energy: -0.408 local terms energy: -80.086704 where: bonds (distance) C4'-P energy: -11.568 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -10.154 tors. eta vs tors. theta energy: -24.234 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: 7 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -263.720754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.720754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.987225 (E_RNA) where: Base-Base interactions energy: -177.544 where: short stacking energy: -79.190 Base-Backbone interact. energy: -0.008 local terms energy: -86.435010 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -25.102 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -259.745235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.745235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.919179 (E_RNA) where: Base-Base interactions energy: -187.810 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.095 local terms energy: -72.014266 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -5.392 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -303.091207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.091207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.153694 (E_RNA) where: Base-Base interactions energy: -210.310 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.001 local terms energy: -92.842212 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -25.125 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: 359 Temperature: 0.950000 Total energy: -300.950819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.950819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.048601 (E_RNA) where: Base-Base interactions energy: -210.843 where: short stacking energy: -90.363 Base-Backbone interact. energy: -0.224 local terms energy: -89.980829 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -27.399 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -295.012138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.012138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.133531 (E_RNA) where: Base-Base interactions energy: -203.693 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.538 local terms energy: -90.901955 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -25.373 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: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -289.105933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.105933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.217284 (E_RNA) where: Base-Base interactions energy: -200.230 where: short stacking energy: -86.499 Base-Backbone interact. energy: -0.138 local terms energy: -88.848848 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -6.370 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -292.780703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.780703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.852306 (E_RNA) where: Base-Base interactions energy: -195.501 where: short stacking energy: -78.872 Base-Backbone interact. energy: -0.520 local terms energy: -96.831556 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -26.780 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -276.785906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.785906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.897407 (E_RNA) where: Base-Base interactions energy: -192.107 where: short stacking energy: -86.922 Base-Backbone interact. energy: -0.287 local terms energy: -84.503144 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -272.699486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.699486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.777477 (E_RNA) where: Base-Base interactions energy: -191.246 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.019 local terms energy: -81.512443 where: bonds (distance) C4'-P energy: -12.661 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -24.832 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -275.898611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.898611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.060232 (E_RNA) where: Base-Base interactions energy: -193.463 where: short stacking energy: -78.826 Base-Backbone interact. energy: -0.387 local terms energy: -82.210146 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -24.094 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -264.907332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.907332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.095328 (E_RNA) where: Base-Base interactions energy: -179.570 where: short stacking energy: -79.107 Base-Backbone interact. energy: -0.084 local terms energy: -85.441444 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -6.302 tors. eta vs tors. theta energy: -23.807 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -256.543300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.543300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.143469 (E_RNA) where: Base-Base interactions energy: -174.822 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.002 local terms energy: -82.318993 where: bonds (distance) C4'-P energy: -6.718 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -300.664034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.664034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.760635 (E_RNA) where: Base-Base interactions energy: -209.823 where: short stacking energy: -85.463 Base-Backbone interact. energy: -0.372 local terms energy: -90.565813 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -299.367348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.367348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.655927 (E_RNA) where: Base-Base interactions energy: -209.243 where: short stacking energy: -89.267 Base-Backbone interact. energy: -0.005 local terms energy: -90.407824 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -26.441 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -292.719388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.719388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.869390 (E_RNA) where: Base-Base interactions energy: -198.827 where: short stacking energy: -84.666 Base-Backbone interact. energy: -0.001 local terms energy: -94.041330 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -291.991159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.991159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.268329 (E_RNA) where: Base-Base interactions energy: -196.493 where: short stacking energy: -85.676 Base-Backbone interact. energy: -0.001 local terms energy: -95.774350 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -27.641 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: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -278.780757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.780757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.818034 (E_RNA) where: Base-Base interactions energy: -191.671 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.027 local terms energy: -87.119226 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -25.817 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -284.020330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.020330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.472833 (E_RNA) where: Base-Base interactions energy: -191.722 where: short stacking energy: -82.316 Base-Backbone interact. energy: -0.002 local terms energy: -92.748460 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -26.015 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -283.442422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.442422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.809811 (E_RNA) where: Base-Base interactions energy: -201.953 where: short stacking energy: -84.336 Base-Backbone interact. energy: 1.449 local terms energy: -83.305838 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -27.876 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -279.119866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.119866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.166344 (E_RNA) where: Base-Base interactions energy: -189.061 where: short stacking energy: -82.347 Base-Backbone interact. energy: -0.073 local terms energy: -90.032498 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -18.163 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -29.061 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -275.832648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.832648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.124179 (E_RNA) where: Base-Base interactions energy: -186.529 where: short stacking energy: -76.194 Base-Backbone interact. energy: -0.072 local terms energy: -89.522791 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -25.943 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -262.672008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.672008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.079411 (E_RNA) where: Base-Base interactions energy: -185.120 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.002 local terms energy: -77.957237 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -307.593012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.593012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.747487 (E_RNA) where: Base-Base interactions energy: -212.483 where: short stacking energy: -92.149 Base-Backbone interact. energy: -0.145 local terms energy: -95.119271 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -28.231 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: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -294.354774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.354774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.687300 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -85.674 Base-Backbone interact. energy: -0.315 local terms energy: -89.836330 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -292.883704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.883704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.985271 (E_RNA) where: Base-Base interactions energy: -197.902 where: short stacking energy: -85.904 Base-Backbone interact. energy: -0.011 local terms energy: -95.072334 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -26.480 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: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -289.754941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.754941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.953293 (E_RNA) where: Base-Base interactions energy: -201.940 where: short stacking energy: -83.860 Base-Backbone interact. energy: -0.001 local terms energy: -88.012398 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -287.684505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.684505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.823220 (E_RNA) where: Base-Base interactions energy: -197.075 where: short stacking energy: -83.629 Base-Backbone interact. energy: -0.002 local terms energy: -90.746096 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -27.856 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -282.921967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.921967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.051323 (E_RNA) where: Base-Base interactions energy: -198.201 where: short stacking energy: -83.830 Base-Backbone interact. energy: -0.194 local terms energy: -84.656774 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -289.951314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.951314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.045517 (E_RNA) where: Base-Base interactions energy: -205.407 where: short stacking energy: -92.781 Base-Backbone interact. energy: -0.051 local terms energy: -84.587156 where: bonds (distance) C4'-P energy: -9.613 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -27.978 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: 4 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -270.588654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.588654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.640796 (E_RNA) where: Base-Base interactions energy: -187.783 where: short stacking energy: -80.188 Base-Backbone interact. energy: -0.003 local terms energy: -82.854493 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -22.998 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: 6 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -263.713335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.713335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.838091 (E_RNA) where: Base-Base interactions energy: -178.938 where: short stacking energy: -75.500 Base-Backbone interact. energy: -0.025 local terms energy: -84.874748 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -24.172 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -262.517027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.517027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.757048 (E_RNA) where: Base-Base interactions energy: -191.002 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.003 local terms energy: -71.751990 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -10.369 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -23.415 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: 1, replica: 9 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -299.070055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.070055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.170813 (E_RNA) where: Base-Base interactions energy: -208.845 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.014 local terms energy: -90.311862 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -27.180 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -301.981944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.981944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.447371 (E_RNA) where: Base-Base interactions energy: -205.597 where: short stacking energy: -88.588 Base-Backbone interact. energy: -0.001 local terms energy: -96.849361 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -28.184 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: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -291.543870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.543870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.736311 (E_RNA) where: Base-Base interactions energy: -206.303 where: short stacking energy: -87.731 Base-Backbone interact. energy: -0.006 local terms energy: -85.428044 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -23.840 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: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -287.943976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.943976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.023566 (E_RNA) where: Base-Base interactions energy: -198.757 where: short stacking energy: -82.074 Base-Backbone interact. energy: -0.045 local terms energy: -89.221337 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.840 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -285.944380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.944380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.944380 (E_RNA) where: Base-Base interactions energy: -197.577 where: short stacking energy: -80.250 Base-Backbone interact. energy: -0.005 local terms energy: -88.363033 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -25.857 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: 362 Temperature: 1.150000 Total energy: -281.657814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.657814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.901528 (E_RNA) where: Base-Base interactions energy: -193.431 where: short stacking energy: -80.815 Base-Backbone interact. energy: 1.390 local terms energy: -89.861092 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -274.469324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.469324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.519300 (E_RNA) where: Base-Base interactions energy: -189.688 where: short stacking energy: -80.724 Base-Backbone interact. energy: -0.002 local terms energy: -84.829171 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -25.530 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: 4 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -279.145390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.145390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.261020 (E_RNA) where: Base-Base interactions energy: -188.079 where: short stacking energy: -77.438 Base-Backbone interact. energy: -0.045 local terms energy: -91.137279 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -18.646 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -24.740 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: 362 Temperature: 1.300000 Total energy: -271.886826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.886826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.487303 (E_RNA) where: Base-Base interactions energy: -185.564 where: short stacking energy: -81.887 Base-Backbone interact. energy: -0.237 local terms energy: -86.686874 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -13.826 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -235.904242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.904242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.776876 (E_RNA) where: Base-Base interactions energy: -169.238 where: short stacking energy: -70.399 Base-Backbone interact. energy: -0.547 local terms energy: -68.991715 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -8.133 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 2.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -297.408886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.408886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.487507 (E_RNA) where: Base-Base interactions energy: -200.465 where: short stacking energy: -83.023 Base-Backbone interact. energy: -1.098 local terms energy: -95.924288 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -24.995 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: 8 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -299.540414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.540414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.717680 (E_RNA) where: Base-Base interactions energy: -203.169 where: short stacking energy: -84.362 Base-Backbone interact. energy: -0.083 local terms energy: -96.466204 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -27.346 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -295.812922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.812922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.812922 (E_RNA) where: Base-Base interactions energy: -200.221 where: short stacking energy: -83.905 Base-Backbone interact. energy: -0.001 local terms energy: -95.590418 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -28.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -287.453857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.453857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.533358 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -83.225 Base-Backbone interact. energy: -0.172 local terms energy: -91.889356 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -286.355204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.355204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.435826 (E_RNA) where: Base-Base interactions energy: -197.882 where: short stacking energy: -88.423 Base-Backbone interact. energy: 1.330 local terms energy: -89.884403 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -287.102457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.102457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.401705 (E_RNA) where: Base-Base interactions energy: -199.772 where: short stacking energy: -85.309 Base-Backbone interact. energy: -0.020 local terms energy: -87.609138 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -26.942 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -274.786669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.786669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.159629 (E_RNA) where: Base-Base interactions energy: -186.397 where: short stacking energy: -78.267 Base-Backbone interact. energy: -0.138 local terms energy: -88.624731 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -27.322 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: 4 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -274.320529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.320529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.874265 (E_RNA) where: Base-Base interactions energy: -191.609 where: short stacking energy: -84.967 Base-Backbone interact. energy: -0.002 local terms energy: -83.263719 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -4.549 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -256.078969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.078969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.781979 (E_RNA) where: Base-Base interactions energy: -166.833 where: short stacking energy: -72.362 Base-Backbone interact. energy: 0.588 local terms energy: -90.536563 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -256.603745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.603745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.826484 (E_RNA) where: Base-Base interactions energy: -194.749 where: short stacking energy: -80.920 Base-Backbone interact. energy: -0.007 local terms energy: -62.070092 where: bonds (distance) C4'-P energy: -4.969 bonds (distance) P-C4' energy: -7.193 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -299.124835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.124835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.226327 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -86.151 Base-Backbone interact. energy: -0.241 local terms energy: -90.404950 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -28.154 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: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -301.440118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.440118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.617136 (E_RNA) where: Base-Base interactions energy: -210.257 where: short stacking energy: -87.819 Base-Backbone interact. energy: -0.584 local terms energy: -90.776553 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -27.890 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: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -294.643703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.643703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.697458 (E_RNA) where: Base-Base interactions energy: -201.186 where: short stacking energy: -82.147 Base-Backbone interact. energy: -0.042 local terms energy: -93.469175 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -23.819 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: 5 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -286.747854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.747854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.807057 (E_RNA) where: Base-Base interactions energy: -202.202 where: short stacking energy: -88.142 Base-Backbone interact. energy: -0.003 local terms energy: -84.601135 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -11.112 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -283.523871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.523871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.551356 (E_RNA) where: Base-Base interactions energy: -190.792 where: short stacking energy: -81.504 Base-Backbone interact. energy: -0.028 local terms energy: -92.731259 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -281.437140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.437140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.601373 (E_RNA) where: Base-Base interactions energy: -195.666 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.001 local terms energy: -85.934607 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -276.680295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.680295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.789457 (E_RNA) where: Base-Base interactions energy: -191.736 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.027 local terms energy: -85.026299 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -22.961 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: 8, replica: 2 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -270.724911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.724911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.919680 (E_RNA) where: Base-Base interactions energy: -191.740 where: short stacking energy: -82.896 Base-Backbone interact. energy: -0.937 local terms energy: -78.243318 where: bonds (distance) C4'-P energy: -9.636 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -24.114 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -267.846583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.846583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.427505 (E_RNA) where: Base-Base interactions energy: -185.944 where: short stacking energy: -84.017 Base-Backbone interact. energy: -0.009 local terms energy: -82.474076 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -13.317 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -27.125 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -268.613820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.613820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.705638 (E_RNA) where: Base-Base interactions energy: -188.963 where: short stacking energy: -78.444 Base-Backbone interact. energy: -0.349 local terms energy: -79.393863 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -24.011 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: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -305.047275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.047275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.208590 (E_RNA) where: Base-Base interactions energy: -209.398 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.021 local terms energy: -95.789850 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -298.946553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.946553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.235859 (E_RNA) where: Base-Base interactions energy: -207.618 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.001 local terms energy: -91.617303 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -25.470 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -290.908765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.908765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.266048 (E_RNA) where: Base-Base interactions energy: -198.301 where: short stacking energy: -82.637 Base-Backbone interact. energy: -0.331 local terms energy: -92.634141 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -14.721 tors. eta vs tors. theta energy: -27.187 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -294.067167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.067167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.590698 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -85.522 Base-Backbone interact. energy: -0.004 local terms energy: -95.060013 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -28.076 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: 5, replica: 5 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -289.552759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.552759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.573479 (E_RNA) where: Base-Base interactions energy: -202.262 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.021 local terms energy: -87.290695 where: bonds (distance) C4'-P energy: -18.105 bonds (distance) P-C4' energy: -10.428 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -28.366 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: 4 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -285.412900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.412900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.652651 (E_RNA) where: Base-Base interactions energy: -194.535 where: short stacking energy: -89.004 Base-Backbone interact. energy: -0.265 local terms energy: -90.852670 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -272.775927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.775927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.044188 (E_RNA) where: Base-Base interactions energy: -193.185 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.001 local terms energy: -79.858345 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -23.781 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -273.527124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.527124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.743446 (E_RNA) where: Base-Base interactions energy: -193.469 where: short stacking energy: -75.394 Base-Backbone interact. energy: -0.251 local terms energy: -80.023692 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -13.745 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -264.368845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.368845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.111477 (E_RNA) where: Base-Base interactions energy: -176.361 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.417 local terms energy: -88.332734 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -22.502 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -261.818816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.818816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.967669 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -83.878 Base-Backbone interact. energy: 1.316 local terms energy: -71.871963 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -23.435 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -299.709154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.709154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.821486 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -92.056 Base-Backbone interact. energy: -0.099 local terms energy: -90.983786 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -27.939 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: 366 Temperature: 0.950000 Total energy: -302.926704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.926704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.929644 (E_RNA) where: Base-Base interactions energy: -209.023 where: short stacking energy: -89.187 Base-Backbone interact. energy: -0.034 local terms energy: -93.872532 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -26.184 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -298.059569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.059569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.204986 (E_RNA) where: Base-Base interactions energy: -206.848 where: short stacking energy: -89.836 Base-Backbone interact. energy: -0.043 local terms energy: -91.314775 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -28.507 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: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -294.544812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.544812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.780286 (E_RNA) where: Base-Base interactions energy: -204.705 where: short stacking energy: -90.123 Base-Backbone interact. energy: -0.189 local terms energy: -89.886328 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -286.177892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.177892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.363048 (E_RNA) where: Base-Base interactions energy: -206.004 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.003 local terms energy: -80.356023 where: bonds (distance) C4'-P energy: -12.607 bonds (distance) P-C4' energy: -10.989 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -26.262 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -284.514864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.514864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.896222 (E_RNA) where: Base-Base interactions energy: -201.123 where: short stacking energy: -88.975 Base-Backbone interact. energy: 0.481 local terms energy: -84.254274 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -27.961 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -286.669344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.669344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.869327 (E_RNA) where: Base-Base interactions energy: -194.332 where: short stacking energy: -87.851 Base-Backbone interact. energy: -0.001 local terms energy: -92.535821 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -276.923872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.923872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.367003 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.483 local terms energy: -77.691112 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -22.728 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -273.862191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.862191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.935182 (E_RNA) where: Base-Base interactions energy: -198.105 where: short stacking energy: -81.113 Base-Backbone interact. energy: -0.147 local terms energy: -75.683594 where: bonds (distance) C4'-P energy: -7.280 bonds (distance) P-C4' energy: -14.655 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -24.283 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: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -265.937271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.937271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.001767 (E_RNA) where: Base-Base interactions energy: -181.266 where: short stacking energy: -78.276 Base-Backbone interact. energy: -0.174 local terms energy: -84.561796 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -25.676 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -297.045282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.045282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.183413 (E_RNA) where: Base-Base interactions energy: -203.495 where: short stacking energy: -88.231 Base-Backbone interact. energy: -0.015 local terms energy: -93.672630 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -294.750279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.750279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.802938 (E_RNA) where: Base-Base interactions energy: -202.045 where: short stacking energy: -79.959 Base-Backbone interact. energy: -0.009 local terms energy: -92.748771 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -26.756 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: 367 Temperature: 1.000000 Total energy: -294.668769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.668769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.799157 (E_RNA) where: Base-Base interactions energy: -199.269 where: short stacking energy: -83.027 Base-Backbone interact. energy: -0.001 local terms energy: -95.530032 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -27.957 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: 367 Temperature: 1.050000 Total energy: -290.802486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.802486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.923516 (E_RNA) where: Base-Base interactions energy: -202.772 where: short stacking energy: -88.357 Base-Backbone interact. energy: -0.174 local terms energy: -87.977700 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -26.510 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: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -287.372164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.372164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.442726 (E_RNA) where: Base-Base interactions energy: -199.052 where: short stacking energy: -80.247 Base-Backbone interact. energy: -0.000 local terms energy: -88.390828 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -6.356 tors. eta vs tors. theta energy: -26.207 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: 367 Temperature: 1.150000 Total energy: -277.396639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.396639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.432653 (E_RNA) where: Base-Base interactions energy: -198.900 where: short stacking energy: -88.586 Base-Backbone interact. energy: -0.260 local terms energy: -78.272809 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -25.191 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -279.431414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.431414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.716620 (E_RNA) where: Base-Base interactions energy: -187.878 where: short stacking energy: -78.937 Base-Backbone interact. energy: -0.164 local terms energy: -91.674387 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -24.771 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: 367 Temperature: 1.250000 Total energy: -280.201137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.201137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.649103 (E_RNA) where: Base-Base interactions energy: -195.952 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.017 local terms energy: -84.679561 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -25.204 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: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -268.139587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.139587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.467179 (E_RNA) where: Base-Base interactions energy: -187.774 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.117 local terms energy: -80.576935 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -8.504 tors. eta vs tors. theta energy: -23.794 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -265.417890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.417890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.476206 (E_RNA) where: Base-Base interactions energy: -184.623 where: short stacking energy: -77.900 Base-Backbone interact. energy: -0.256 local terms energy: -80.597408 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -14.615 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -22.629 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: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -294.497072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.497072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.648136 (E_RNA) where: Base-Base interactions energy: -200.717 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.090 local terms energy: -93.841648 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -29.656 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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -297.491999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.491999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.577511 (E_RNA) where: Base-Base interactions energy: -199.093 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.039 local terms energy: -98.445572 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -26.134 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: 368 Temperature: 1.000000 Total energy: -294.881851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.881851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.053120 (E_RNA) where: Base-Base interactions energy: -206.462 where: short stacking energy: -88.689 Base-Backbone interact. energy: -0.122 local terms energy: -88.469210 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -290.154850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.154850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.175603 (E_RNA) where: Base-Base interactions energy: -196.690 where: short stacking energy: -87.391 Base-Backbone interact. energy: -0.308 local terms energy: -93.178281 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -27.896 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: 5, replica: 6 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -286.282908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.282908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.490055 (E_RNA) where: Base-Base interactions energy: -197.612 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.105 local terms energy: -88.773506 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -273.087336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.087336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.194838 (E_RNA) where: Base-Base interactions energy: -193.300 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.430 local terms energy: -79.464704 where: bonds (distance) C4'-P energy: -10.885 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -26.412 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -271.999612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.999612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.171106 (E_RNA) where: Base-Base interactions energy: -184.261 where: short stacking energy: -75.093 Base-Backbone interact. energy: -1.005 local terms energy: -86.905201 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -25.603 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: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -274.060688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.060688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.076599 (E_RNA) where: Base-Base interactions energy: -188.785 where: short stacking energy: -73.803 Base-Backbone interact. energy: -0.576 local terms energy: -84.715439 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -24.974 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: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -260.591844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.591844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.069698 (E_RNA) where: Base-Base interactions energy: -180.214 where: short stacking energy: -75.006 Base-Backbone interact. energy: -0.063 local terms energy: -80.792951 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -23.768 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -268.449711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.449711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.459073 (E_RNA) where: Base-Base interactions energy: -187.106 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.036 local terms energy: -81.317007 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -12.570 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -24.356 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: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -307.080916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.080916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.080916 (E_RNA) where: Base-Base interactions energy: -213.851 where: short stacking energy: -92.853 Base-Backbone interact. energy: -0.676 local terms energy: -92.553972 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -26.463 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: 369 Temperature: 0.950000 Total energy: -299.382617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.382617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.918789 (E_RNA) where: Base-Base interactions energy: -205.494 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.002 local terms energy: -94.422276 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -27.054 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: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -294.470321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.470321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.571214 (E_RNA) where: Base-Base interactions energy: -196.879 where: short stacking energy: -85.149 Base-Backbone interact. energy: -0.408 local terms energy: -97.284704 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -27.981 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: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -289.025613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.025613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.270979 (E_RNA) where: Base-Base interactions energy: -200.656 where: short stacking energy: -83.631 Base-Backbone interact. energy: -0.136 local terms energy: -88.478946 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -286.679325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.679325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.759477 (E_RNA) where: Base-Base interactions energy: -192.560 where: short stacking energy: -85.574 Base-Backbone interact. energy: -0.288 local terms energy: -93.911611 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -25.288 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: 2 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -283.138291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.138291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.183957 (E_RNA) where: Base-Base interactions energy: -198.272 where: short stacking energy: -85.930 Base-Backbone interact. energy: 1.084 local terms energy: -85.995547 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -19.098 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -283.700801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.700801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.723030 (E_RNA) where: Base-Base interactions energy: -194.350 where: short stacking energy: -78.221 Base-Backbone interact. energy: -0.002 local terms energy: -89.371311 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -273.564565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.564565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.883784 (E_RNA) where: Base-Base interactions energy: -185.654 where: short stacking energy: -78.985 Base-Backbone interact. energy: -0.095 local terms energy: -88.134090 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -12.319 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -264.664168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.664168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.681794 (E_RNA) where: Base-Base interactions energy: -194.275 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.053 local terms energy: -70.353433 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -7.813 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -21.358 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: 369 Temperature: 1.350000 Total energy: -274.118822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.118822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.176014 (E_RNA) where: Base-Base interactions energy: -185.105 where: short stacking energy: -81.688 Base-Backbone interact. energy: -0.003 local terms energy: -89.067990 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -301.352334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.352334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.354733 (E_RNA) where: Base-Base interactions energy: -206.560 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.048 local terms energy: -94.747328 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -26.041 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: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -290.833305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.833305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.935887 (E_RNA) where: Base-Base interactions energy: -205.903 where: short stacking energy: -88.189 Base-Backbone interact. energy: -0.131 local terms energy: -84.901704 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -27.196 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -291.777215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.777215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.971426 (E_RNA) where: Base-Base interactions energy: -194.572 where: short stacking energy: -80.587 Base-Backbone interact. energy: -0.001 local terms energy: -97.398540 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -288.775214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.775214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.419803 (E_RNA) where: Base-Base interactions energy: -201.682 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.015 local terms energy: -87.722225 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -287.457963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.457963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.701546 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -83.926 Base-Backbone interact. energy: -0.003 local terms energy: -89.448575 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -285.874565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.874565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.064097 (E_RNA) where: Base-Base interactions energy: -194.675 where: short stacking energy: -82.567 Base-Backbone interact. energy: -0.081 local terms energy: -91.307680 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -15.414 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -281.678546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.678546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.825273 (E_RNA) where: Base-Base interactions energy: -195.258 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.217 local terms energy: -86.350395 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -271.353814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.353814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.563597 (E_RNA) where: Base-Base interactions energy: -184.722 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.002 local terms energy: -86.839739 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -26.024 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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -271.692267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.692267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.877711 (E_RNA) where: Base-Base interactions energy: -192.696 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.466 local terms energy: -78.715961 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -12.291 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -27.632 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -265.232690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.232690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.385463 (E_RNA) where: Base-Base interactions energy: -188.030 where: short stacking energy: -75.122 Base-Backbone interact. energy: -1.034 local terms energy: -76.321395 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.208 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -302.389050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.389050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.429934 (E_RNA) where: Base-Base interactions energy: -206.319 where: short stacking energy: -88.515 Base-Backbone interact. energy: -0.396 local terms energy: -95.715701 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -26.406 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -304.115625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.115625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.197106 (E_RNA) where: Base-Base interactions energy: -212.074 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.699 local terms energy: -91.423690 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -289.774183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.774183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.941399 (E_RNA) where: Base-Base interactions energy: -198.286 where: short stacking energy: -83.747 Base-Backbone interact. energy: -0.313 local terms energy: -91.342801 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -288.037542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.037542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.082825 (E_RNA) where: Base-Base interactions energy: -196.233 where: short stacking energy: -84.952 Base-Backbone interact. energy: -0.527 local terms energy: -91.323384 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -25.461 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: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -287.439994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.439994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.594039 (E_RNA) where: Base-Base interactions energy: -193.707 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.021 local terms energy: -93.866315 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -274.948915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.948915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.164546 (E_RNA) where: Base-Base interactions energy: -184.712 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.001 local terms energy: -90.452067 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -25.070 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -282.732450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.732450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.902641 (E_RNA) where: Base-Base interactions energy: -200.199 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.006 local terms energy: -82.697107 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -18.952 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -22.311 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: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -267.107334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.107334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.407318 (E_RNA) where: Base-Base interactions energy: -177.044 where: short stacking energy: -78.616 Base-Backbone interact. energy: 2.525 local terms energy: -92.888501 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -276.224014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.224014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.449287 (E_RNA) where: Base-Base interactions energy: -195.686 where: short stacking energy: -79.911 Base-Backbone interact. energy: -0.005 local terms energy: -80.758790 where: bonds (distance) C4'-P energy: -5.948 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -25.237 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -257.701533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.701533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.025971 (E_RNA) where: Base-Base interactions energy: -187.372 where: short stacking energy: -77.793 Base-Backbone interact. energy: -0.033 local terms energy: -70.621394 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -21.486 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -303.437949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.437949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.437949 (E_RNA) where: Base-Base interactions energy: -208.632 where: short stacking energy: -91.784 Base-Backbone interact. energy: -0.390 local terms energy: -94.415782 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -301.356788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.356788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.394850 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.003 local terms energy: -89.475957 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -27.135 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: 7 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -291.720856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.720856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.945263 (E_RNA) where: Base-Base interactions energy: -199.772 where: short stacking energy: -81.795 Base-Backbone interact. energy: -0.120 local terms energy: -92.053716 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -27.008 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: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -287.898390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.898390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.967515 (E_RNA) where: Base-Base interactions energy: -195.691 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.005 local terms energy: -92.271395 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -283.785728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.785728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.999223 (E_RNA) where: Base-Base interactions energy: -198.997 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.192 local terms energy: -84.810380 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -23.015 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: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -281.176808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.176808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.514231 (E_RNA) where: Base-Base interactions energy: -193.716 where: short stacking energy: -83.842 Base-Backbone interact. energy: 1.106 local terms energy: -88.903840 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -27.396 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: 10 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -280.055169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.055169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.480024 (E_RNA) where: Base-Base interactions energy: -190.240 where: short stacking energy: -81.727 Base-Backbone interact. energy: -0.088 local terms energy: -90.151919 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -25.347 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -266.065763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.065763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.145317 (E_RNA) where: Base-Base interactions energy: -182.637 where: short stacking energy: -69.024 Base-Backbone interact. energy: -0.288 local terms energy: -83.220417 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -27.397 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -261.755094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.755094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.050695 (E_RNA) where: Base-Base interactions energy: -183.913 where: short stacking energy: -79.887 Base-Backbone interact. energy: -0.060 local terms energy: -78.077283 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -223.484277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.484277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.346224 (E_RNA) where: Base-Base interactions energy: -142.603 where: short stacking energy: -69.474 Base-Backbone interact. energy: -0.192 local terms energy: -81.551155 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -297.097746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.097746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.209618 (E_RNA) where: Base-Base interactions energy: -200.549 where: short stacking energy: -87.628 Base-Backbone interact. energy: -0.032 local terms energy: -96.628285 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -27.844 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: 373 Temperature: 0.950000 Total energy: -291.919212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.919212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.983267 (E_RNA) where: Base-Base interactions energy: -199.911 where: short stacking energy: -87.020 Base-Backbone interact. energy: -0.368 local terms energy: -91.703713 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -26.314 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: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -296.523594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.523594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.718001 (E_RNA) where: Base-Base interactions energy: -204.248 where: short stacking energy: -88.297 Base-Backbone interact. energy: -0.003 local terms energy: -92.466704 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -28.514 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -291.558320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.558320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.589710 (E_RNA) where: Base-Base interactions energy: -201.688 where: short stacking energy: -88.451 Base-Backbone interact. energy: 2.020 local terms energy: -91.921594 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -24.053 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: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -290.877975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.877975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.279318 (E_RNA) where: Base-Base interactions energy: -200.686 where: short stacking energy: -88.238 Base-Backbone interact. energy: -0.176 local terms energy: -90.416789 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -25.538 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: 6, replica: 10 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -286.072026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.072026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.332057 (E_RNA) where: Base-Base interactions energy: -193.352 where: short stacking energy: -84.651 Base-Backbone interact. energy: -0.494 local terms energy: -92.486032 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -28.826 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -275.280365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.280365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.472338 (E_RNA) where: Base-Base interactions energy: -187.219 where: short stacking energy: -82.450 Base-Backbone interact. energy: -0.015 local terms energy: -88.238442 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -22.819 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: 4 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -268.770053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.770053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.939269 (E_RNA) where: Base-Base interactions energy: -187.704 where: short stacking energy: -83.144 Base-Backbone interact. energy: -0.001 local terms energy: -81.234052 where: bonds (distance) C4'-P energy: -13.003 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -17.677 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -266.723013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.723013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.497054 (E_RNA) where: Base-Base interactions energy: -184.473 where: short stacking energy: -79.583 Base-Backbone interact. energy: -0.539 local terms energy: -82.484922 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -214.159321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.159321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.703172 (E_RNA) where: Base-Base interactions energy: -147.171 where: short stacking energy: -57.591 Base-Backbone interact. energy: -0.248 local terms energy: -70.283867 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -10.905 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 3.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -294.950675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.950675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.231023 (E_RNA) where: Base-Base interactions energy: -203.154 where: short stacking energy: -87.967 Base-Backbone interact. energy: 0.347 local terms energy: -92.424270 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -25.399 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -294.896361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.896361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.928737 (E_RNA) where: Base-Base interactions energy: -199.287 where: short stacking energy: -83.897 Base-Backbone interact. energy: -0.071 local terms energy: -95.570974 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -26.775 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: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -290.726461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.726461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.795974 (E_RNA) where: Base-Base interactions energy: -198.981 where: short stacking energy: -81.949 Base-Backbone interact. energy: -0.301 local terms energy: -91.513335 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -27.219 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: 374 Temperature: 1.050000 Total energy: -288.914154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.914154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.146338 (E_RNA) where: Base-Base interactions energy: -207.078 where: short stacking energy: -88.531 Base-Backbone interact. energy: -0.008 local terms energy: -82.061179 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -28.150 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -290.767740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.767740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.812963 (E_RNA) where: Base-Base interactions energy: -201.435 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.349 local terms energy: -89.029260 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -27.458 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -297.933549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.933549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.104766 (E_RNA) where: Base-Base interactions energy: -201.095 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.042 local terms energy: -96.967912 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -27.450 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: 374 Temperature: 1.200000 Total energy: -274.169654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.169654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.245877 (E_RNA) where: Base-Base interactions energy: -192.252 where: short stacking energy: -83.312 Base-Backbone interact. energy: -0.860 local terms energy: -81.133378 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -26.351 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: 4 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -277.744519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.744519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.823761 (E_RNA) where: Base-Base interactions energy: -188.553 where: short stacking energy: -80.271 Base-Backbone interact. energy: -0.258 local terms energy: -89.012399 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -25.781 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -263.349740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.349740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.349992 (E_RNA) where: Base-Base interactions energy: -186.344 where: short stacking energy: -75.865 Base-Backbone interact. energy: -0.185 local terms energy: -76.820629 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -26.231 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: 374 Temperature: 1.350000 Total energy: -260.461828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.461828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.026813 (E_RNA) where: Base-Base interactions energy: -176.841 where: short stacking energy: -72.582 Base-Backbone interact. energy: -0.677 local terms energy: -83.508379 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -298.344680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.344680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.408051 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -88.729 Base-Backbone interact. energy: -0.006 local terms energy: -91.676848 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -26.098 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -295.782318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.782318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.841759 (E_RNA) where: Base-Base interactions energy: -202.385 where: short stacking energy: -86.717 Base-Backbone interact. energy: -0.017 local terms energy: -93.439047 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.106 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: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -295.044360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.044360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.230207 (E_RNA) where: Base-Base interactions energy: -198.303 where: short stacking energy: -85.993 Base-Backbone interact. energy: 0.610 local terms energy: -97.536571 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -25.446 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: 375 Temperature: 1.050000 Total energy: -294.225671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.225671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.332594 (E_RNA) where: Base-Base interactions energy: -209.987 where: short stacking energy: -87.845 Base-Backbone interact. energy: -0.003 local terms energy: -84.342721 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -26.209 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: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -281.470657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.470657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.682428 (E_RNA) where: Base-Base interactions energy: -191.957 where: short stacking energy: -82.749 Base-Backbone interact. energy: 0.288 local terms energy: -90.013625 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -26.976 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: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -270.542561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.542561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.861741 (E_RNA) where: Base-Base interactions energy: -184.416 where: short stacking energy: -74.200 Base-Backbone interact. energy: -1.006 local terms energy: -85.439235 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -19.377 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: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -280.682415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.682415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.109488 (E_RNA) where: Base-Base interactions energy: -192.249 where: short stacking energy: -79.804 Base-Backbone interact. energy: -0.001 local terms energy: -88.859887 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -268.301749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.301749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.494000 (E_RNA) where: Base-Base interactions energy: -182.279 where: short stacking energy: -83.536 Base-Backbone interact. energy: 1.131 local terms energy: -87.346419 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -23.781 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: 4 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -271.082218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.082218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.275249 (E_RNA) where: Base-Base interactions energy: -188.155 where: short stacking energy: -76.026 Base-Backbone interact. energy: -0.039 local terms energy: -83.080695 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -261.458490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.458490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.928763 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.759 local terms energy: -78.157643 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -22.153 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -296.524778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.524778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.788797 (E_RNA) where: Base-Base interactions energy: -198.656 where: short stacking energy: -81.237 Base-Backbone interact. energy: -0.090 local terms energy: -98.042662 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -298.461466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.461466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.516822 (E_RNA) where: Base-Base interactions energy: -201.565 where: short stacking energy: -86.690 Base-Backbone interact. energy: -0.123 local terms energy: -96.829417 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -28.435 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -293.538470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.538470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.545536 (E_RNA) where: Base-Base interactions energy: -205.057 where: short stacking energy: -89.021 Base-Backbone interact. energy: 0.236 local terms energy: -88.724168 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -27.029 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: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -286.717899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.717899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.017313 (E_RNA) where: Base-Base interactions energy: -194.402 where: short stacking energy: -77.608 Base-Backbone interact. energy: -0.003 local terms energy: -92.612636 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -280.896713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.896713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.900458 (E_RNA) where: Base-Base interactions energy: -189.082 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.002 local terms energy: -91.816254 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -281.874924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.874924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.980906 (E_RNA) where: Base-Base interactions energy: -191.366 where: short stacking energy: -82.620 Base-Backbone interact. energy: -0.631 local terms energy: -89.983873 where: bonds (distance) C4'-P energy: -15.645 bonds (distance) P-C4' energy: -16.446 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -25.278 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: 376 Temperature: 1.200000 Total energy: -277.941772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.941772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.000188 (E_RNA) where: Base-Base interactions energy: -189.629 where: short stacking energy: -83.542 Base-Backbone interact. energy: -0.183 local terms energy: -88.187509 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -26.685 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: 8, replica: 10 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -281.031506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.031506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.156063 (E_RNA) where: Base-Base interactions energy: -195.989 where: short stacking energy: -85.351 Base-Backbone interact. energy: 0.414 local terms energy: -85.581601 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -281.551360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.551360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.828267 (E_RNA) where: Base-Base interactions energy: -191.862 where: short stacking energy: -86.599 Base-Backbone interact. energy: -0.005 local terms energy: -89.960998 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -259.350951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.350951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.719566 (E_RNA) where: Base-Base interactions energy: -180.862 where: short stacking energy: -69.516 Base-Backbone interact. energy: -0.094 local terms energy: -78.763444 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -14.610 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -300.604734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.604734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.687180 (E_RNA) where: Base-Base interactions energy: -207.222 where: short stacking energy: -89.940 Base-Backbone interact. energy: -0.190 local terms energy: -93.275186 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -26.623 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: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -297.449204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.449204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.589599 (E_RNA) where: Base-Base interactions energy: -197.333 where: short stacking energy: -86.161 Base-Backbone interact. energy: -0.233 local terms energy: -100.023322 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -27.815 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -295.321449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.321449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.601955 (E_RNA) where: Base-Base interactions energy: -200.630 where: short stacking energy: -85.653 Base-Backbone interact. energy: -0.167 local terms energy: -94.804731 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -274.851002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.851002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.210225 (E_RNA) where: Base-Base interactions energy: -191.850 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.019 local terms energy: -83.341126 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -284.601521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.601521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.722237 (E_RNA) where: Base-Base interactions energy: -196.667 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.003 local terms energy: -88.053122 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -26.249 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -289.593104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.593104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.746330 (E_RNA) where: Base-Base interactions energy: -195.512 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.422 local terms energy: -93.812052 where: bonds (distance) C4'-P energy: -13.695 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -28.010 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: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -275.556298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.556298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.700917 (E_RNA) where: Base-Base interactions energy: -189.656 where: short stacking energy: -77.259 Base-Backbone interact. energy: -0.005 local terms energy: -86.039259 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -14.571 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -23.542 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: 4 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -266.871074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.871074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.173070 (E_RNA) where: Base-Base interactions energy: -179.993 where: short stacking energy: -74.608 Base-Backbone interact. energy: -0.006 local terms energy: -87.174464 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -25.814 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: 377 Temperature: 1.300000 Total energy: -285.257385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.257385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.413032 (E_RNA) where: Base-Base interactions energy: -195.576 where: short stacking energy: -80.044 Base-Backbone interact. energy: -0.435 local terms energy: -89.401778 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -23.489 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -273.379017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.379017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.540049 (E_RNA) where: Base-Base interactions energy: -187.008 where: short stacking energy: -76.201 Base-Backbone interact. energy: 0.237 local terms energy: -86.768892 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -25.303 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: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -307.573376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.573376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.662264 (E_RNA) where: Base-Base interactions energy: -210.265 where: short stacking energy: -92.140 Base-Backbone interact. energy: -0.000 local terms energy: -97.396608 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -27.956 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: 378 Temperature: 0.950000 Total energy: -304.647226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.647226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.669192 (E_RNA) where: Base-Base interactions energy: -209.703 where: short stacking energy: -93.941 Base-Backbone interact. energy: -0.576 local terms energy: -94.389691 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -26.981 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -295.017176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.017176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.114646 (E_RNA) where: Base-Base interactions energy: -200.486 where: short stacking energy: -85.658 Base-Backbone interact. energy: -0.075 local terms energy: -94.553319 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -27.156 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: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -276.848270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.848270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.364776 (E_RNA) where: Base-Base interactions energy: -190.539 where: short stacking energy: -89.959 Base-Backbone interact. energy: -0.045 local terms energy: -86.780140 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -291.329188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.329188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.596734 (E_RNA) where: Base-Base interactions energy: -206.015 where: short stacking energy: -89.907 Base-Backbone interact. energy: -0.001 local terms energy: -85.580392 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -14.843 tors. eta vs tors. theta energy: -28.911 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -276.638319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.638319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.930351 (E_RNA) where: Base-Base interactions energy: -189.497 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.007 local terms energy: -87.426927 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -24.186 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: 4 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -281.749061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.749061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.007405 (E_RNA) where: Base-Base interactions energy: -194.867 where: short stacking energy: -79.479 Base-Backbone interact. energy: -0.051 local terms energy: -87.088752 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -24.197 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: 378 Temperature: 1.250000 Total energy: -278.115225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.115225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.598684 (E_RNA) where: Base-Base interactions energy: -192.048 where: short stacking energy: -80.004 Base-Backbone interact. energy: -0.003 local terms energy: -86.547662 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -21.064 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -273.221395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.221395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.256401 (E_RNA) where: Base-Base interactions energy: -181.989 where: short stacking energy: -76.783 Base-Backbone interact. energy: -0.089 local terms energy: -91.179037 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -26.655 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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -257.858094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.858094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.231556 (E_RNA) where: Base-Base interactions energy: -175.256 where: short stacking energy: -72.894 Base-Backbone interact. energy: 0.749 local terms energy: -83.724715 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -303.184189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.184189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.576797 (E_RNA) where: Base-Base interactions energy: -203.332 where: short stacking energy: -89.059 Base-Backbone interact. energy: -0.002 local terms energy: -100.242839 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -27.849 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: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -298.426157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.426157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.542993 (E_RNA) where: Base-Base interactions energy: -200.455 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.000 local terms energy: -98.088212 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.219 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -25.368 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: 379 Temperature: 1.000000 Total energy: -296.254621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.254621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.531512 (E_RNA) where: Base-Base interactions energy: -199.120 where: short stacking energy: -89.087 Base-Backbone interact. energy: -0.045 local terms energy: -97.365901 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -28.886 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: 4, replica: 5 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -295.570643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.570643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.805306 (E_RNA) where: Base-Base interactions energy: -201.382 where: short stacking energy: -87.708 Base-Backbone interact. energy: -0.201 local terms energy: -94.222860 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -282.401677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.401677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.863875 (E_RNA) where: Base-Base interactions energy: -190.572 where: short stacking energy: -79.728 Base-Backbone interact. energy: -0.054 local terms energy: -92.237929 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -26.137 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -289.767996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.767996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.810487 (E_RNA) where: Base-Base interactions energy: -204.614 where: short stacking energy: -82.432 Base-Backbone interact. energy: -0.183 local terms energy: -85.013068 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -27.771 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: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -283.556157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.556157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.820210 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.688 local terms energy: -90.004479 where: bonds (distance) C4'-P energy: -14.996 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -21.853 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -23.490 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: 8, replica: 6 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -274.246559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.246559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.969041 (E_RNA) where: Base-Base interactions energy: -189.720 where: short stacking energy: -80.739 Base-Backbone interact. energy: -0.240 local terms energy: -85.008818 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -25.482 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: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -276.940002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.940002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.099205 (E_RNA) where: Base-Base interactions energy: -193.925 where: short stacking energy: -82.839 Base-Backbone interact. energy: -0.080 local terms energy: -83.094550 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -263.833563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.833563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.789626 (E_RNA) where: Base-Base interactions energy: -189.018 where: short stacking energy: -84.134 Base-Backbone interact. energy: -0.108 local terms energy: -75.663792 where: bonds (distance) C4'-P energy: -7.172 bonds (distance) P-C4' energy: -16.128 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -24.508 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -302.323177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.323177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.387475 (E_RNA) where: Base-Base interactions energy: -205.427 where: short stacking energy: -92.009 Base-Backbone interact. energy: -0.002 local terms energy: -96.958007 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -26.482 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -296.666100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.666100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.870509 (E_RNA) where: Base-Base interactions energy: -205.696 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.003 local terms energy: -91.171505 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -27.550 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -295.039131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.039131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.262466 (E_RNA) where: Base-Base interactions energy: -199.620 where: short stacking energy: -81.539 Base-Backbone interact. energy: -0.156 local terms energy: -95.486265 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -291.874987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.874987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.059845 (E_RNA) where: Base-Base interactions energy: -200.307 where: short stacking energy: -90.287 Base-Backbone interact. energy: -0.015 local terms energy: -91.738341 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -286.787192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.787192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.908845 (E_RNA) where: Base-Base interactions energy: -197.993 where: short stacking energy: -84.989 Base-Backbone interact. energy: -0.106 local terms energy: -88.810154 where: bonds (distance) C4'-P energy: -15.728 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -27.529 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: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -281.058740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.058740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.148811 (E_RNA) where: Base-Base interactions energy: -203.011 where: short stacking energy: -85.048 Base-Backbone interact. energy: -0.005 local terms energy: -78.132796 where: bonds (distance) C4'-P energy: -7.097 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -23.446 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: 380 Temperature: 1.200000 Total energy: -274.822219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.822219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.918854 (E_RNA) where: Base-Base interactions energy: -188.765 where: short stacking energy: -83.199 Base-Backbone interact. energy: -0.000 local terms energy: -86.153656 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -258.764038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.764038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.928501 (E_RNA) where: Base-Base interactions energy: -177.167 where: short stacking energy: -72.237 Base-Backbone interact. energy: -0.290 local terms energy: -81.471163 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -270.642170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.642170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.835017 (E_RNA) where: Base-Base interactions energy: -183.343 where: short stacking energy: -79.384 Base-Backbone interact. energy: -0.912 local terms energy: -86.579843 where: bonds (distance) C4'-P energy: -14.407 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -268.842218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.842218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.070865 (E_RNA) where: Base-Base interactions energy: -182.143 where: short stacking energy: -72.547 Base-Backbone interact. energy: -0.010 local terms energy: -86.917713 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -301.355249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.355249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.484392 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -86.266 Base-Backbone interact. energy: -0.024 local terms energy: -92.717715 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -28.361 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: 5 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -304.393331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.393331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.472313 (E_RNA) where: Base-Base interactions energy: -209.890 where: short stacking energy: -92.363 Base-Backbone interact. energy: -0.004 local terms energy: -94.578607 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -26.207 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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -296.260212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.260212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.530438 (E_RNA) where: Base-Base interactions energy: -203.772 where: short stacking energy: -88.920 Base-Backbone interact. energy: -0.094 local terms energy: -92.663979 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -25.380 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: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -291.459436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.459436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.531288 (E_RNA) where: Base-Base interactions energy: -203.558 where: short stacking energy: -90.743 Base-Backbone interact. energy: -0.001 local terms energy: -87.972493 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -24.514 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: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -288.618076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.618076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.661897 (E_RNA) where: Base-Base interactions energy: -193.926 where: short stacking energy: -80.617 Base-Backbone interact. energy: -0.004 local terms energy: -94.732368 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -28.606 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -281.121352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.121352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.155688 (E_RNA) where: Base-Base interactions energy: -191.522 where: short stacking energy: -83.338 Base-Backbone interact. energy: -0.003 local terms energy: -89.630764 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -25.502 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: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -272.182481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.182481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.695504 (E_RNA) where: Base-Base interactions energy: -189.601 where: short stacking energy: -79.899 Base-Backbone interact. energy: -0.136 local terms energy: -82.958634 where: bonds (distance) C4'-P energy: -12.868 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -26.999 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -276.816409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.816409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.138639 (E_RNA) where: Base-Base interactions energy: -196.042 where: short stacking energy: -85.319 Base-Backbone interact. energy: -0.634 local terms energy: -80.462571 where: bonds (distance) C4'-P energy: -13.964 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -19.271 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -25.263 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: 8 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -271.121702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.121702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.261450 (E_RNA) where: Base-Base interactions energy: -198.656 where: short stacking energy: -85.009 Base-Backbone interact. energy: -0.055 local terms energy: -72.550598 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -9.376 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -25.700 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: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -249.689764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.689764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.335141 (E_RNA) where: Base-Base interactions energy: -165.261 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.240 local terms energy: -84.834887 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -307.380688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.380688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.448943 (E_RNA) where: Base-Base interactions energy: -214.341 where: short stacking energy: -92.560 Base-Backbone interact. energy: -0.355 local terms energy: -92.753475 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -27.685 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: 382 Temperature: 0.950000 Total energy: -294.547447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.547447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.697260 (E_RNA) where: Base-Base interactions energy: -199.648 where: short stacking energy: -84.905 Base-Backbone interact. energy: -0.009 local terms energy: -95.039948 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -27.014 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: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -295.216514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.216514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.247537 (E_RNA) where: Base-Base interactions energy: -208.557 where: short stacking energy: -87.322 Base-Backbone interact. energy: -0.550 local terms energy: -86.140055 where: bonds (distance) C4'-P energy: -9.626 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -26.934 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: 3 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -285.899604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.899604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.993900 (E_RNA) where: Base-Base interactions energy: -199.476 where: short stacking energy: -86.997 Base-Backbone interact. energy: -0.002 local terms energy: -86.516559 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -290.443871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.443871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.611305 (E_RNA) where: Base-Base interactions energy: -195.313 where: short stacking energy: -86.304 Base-Backbone interact. energy: -0.138 local terms energy: -95.160191 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -28.923 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: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -281.736252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.736252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.140361 (E_RNA) where: Base-Base interactions energy: -195.451 where: short stacking energy: -83.804 Base-Backbone interact. energy: 0.648 local terms energy: -87.337997 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -26.052 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -277.267873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.267873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.703218 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -84.495 Base-Backbone interact. energy: -0.291 local terms energy: -89.362627 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -26.702 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: 1 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -281.299162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.299162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.300909 (E_RNA) where: Base-Base interactions energy: -195.627 where: short stacking energy: -81.922 Base-Backbone interact. energy: -0.013 local terms energy: -85.661224 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -28.009 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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -276.059168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.059168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.149062 (E_RNA) where: Base-Base interactions energy: -193.266 where: short stacking energy: -87.054 Base-Backbone interact. energy: -0.000 local terms energy: -82.882831 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -25.198 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -263.949374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.949374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.949374 (E_RNA) where: Base-Base interactions energy: -189.424 where: short stacking energy: -79.594 Base-Backbone interact. energy: -0.281 local terms energy: -74.244155 where: bonds (distance) C4'-P energy: -9.824 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -25.997 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: 1, replica: 5 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -302.542733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.542733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.593088 (E_RNA) where: Base-Base interactions energy: -204.486 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.105 local terms energy: -98.002879 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -29.428 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -291.620964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.620964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.980797 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -90.446 Base-Backbone interact. energy: -0.000 local terms energy: -89.455051 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -24.579 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: 9 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -295.208134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.208134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.394961 (E_RNA) where: Base-Base interactions energy: -202.445 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.023 local terms energy: -92.926334 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -291.429367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.429367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.571445 (E_RNA) where: Base-Base interactions energy: -202.901 where: short stacking energy: -86.070 Base-Backbone interact. energy: -0.004 local terms energy: -88.666391 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -26.037 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: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -288.916326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.916326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.171996 (E_RNA) where: Base-Base interactions energy: -194.242 where: short stacking energy: -79.765 Base-Backbone interact. energy: -0.824 local terms energy: -94.106041 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -26.217 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: 7 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -281.205510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.205510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.326862 (E_RNA) where: Base-Base interactions energy: -195.337 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.048 local terms energy: -85.941478 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -276.861549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.861549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.977640 (E_RNA) where: Base-Base interactions energy: -190.695 where: short stacking energy: -85.713 Base-Backbone interact. energy: -0.201 local terms energy: -86.081082 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -27.478 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: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -278.384947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.384947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.425985 (E_RNA) where: Base-Base interactions energy: -195.703 where: short stacking energy: -80.552 Base-Backbone interact. energy: -0.002 local terms energy: -82.720890 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -7.933 tors. eta vs tors. theta energy: -24.296 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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -225.604321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.604321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.019488 (E_RNA) where: Base-Base interactions energy: -164.519 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.005 local terms energy: -61.495696 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -11.305 flat angles C4'-P-C4' energy: -9.455 flat angles P-C4'-P energy: -3.201 tors. eta vs tors. theta energy: -20.837 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: 8 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -266.912928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.912928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.163002 (E_RNA) where: Base-Base interactions energy: -182.752 where: short stacking energy: -74.948 Base-Backbone interact. energy: -0.284 local terms energy: -84.126686 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -25.862 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: 5 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -302.913885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.913885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.111269 (E_RNA) where: Base-Base interactions energy: -201.709 where: short stacking energy: -90.136 Base-Backbone interact. energy: -0.001 local terms energy: -101.400373 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -29.901 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -299.962111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.962111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.999189 (E_RNA) where: Base-Base interactions energy: -204.942 where: short stacking energy: -91.173 Base-Backbone interact. energy: -0.376 local terms energy: -94.680982 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -292.288712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.288712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.300990 (E_RNA) where: Base-Base interactions energy: -197.028 where: short stacking energy: -82.113 Base-Backbone interact. energy: -0.096 local terms energy: -95.177092 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -26.764 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -288.459112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.459112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.787375 (E_RNA) where: Base-Base interactions energy: -205.338 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.060 local terms energy: -83.389623 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -28.355 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: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -286.443596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.443596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.452813 (E_RNA) where: Base-Base interactions energy: -198.765 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.341 local terms energy: -87.347264 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -25.836 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -284.467530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.467530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.687572 (E_RNA) where: Base-Base interactions energy: -192.466 where: short stacking energy: -78.433 Base-Backbone interact. energy: -0.041 local terms energy: -92.180327 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -281.989695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.989695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.262845 (E_RNA) where: Base-Base interactions energy: -194.651 where: short stacking energy: -86.539 Base-Backbone interact. energy: -0.001 local terms energy: -87.610713 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -263.616425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.616425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.523540 (E_RNA) where: Base-Base interactions energy: -184.494 where: short stacking energy: -76.814 Base-Backbone interact. energy: -0.054 local terms energy: -79.975541 where: bonds (distance) C4'-P energy: -15.020 bonds (distance) P-C4' energy: -10.788 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -25.894 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: 9, replica: 8 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -261.313464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.313464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.518669 (E_RNA) where: Base-Base interactions energy: -176.854 where: short stacking energy: -78.296 Base-Backbone interact. energy: -0.013 local terms energy: -84.652319 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -26.080 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: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -255.186263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.186263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.441538 (E_RNA) where: Base-Base interactions energy: -188.352 where: short stacking energy: -80.160 Base-Backbone interact. energy: -0.122 local terms energy: -66.966908 where: bonds (distance) C4'-P energy: -10.834 bonds (distance) P-C4' energy: -9.106 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -22.742 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: 1, replica: 5 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -306.363777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.363777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.434913 (E_RNA) where: Base-Base interactions energy: -208.334 where: short stacking energy: -92.971 Base-Backbone interact. energy: -0.000 local terms energy: -98.100335 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -298.238961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.238961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.335349 (E_RNA) where: Base-Base interactions energy: -201.234 where: short stacking energy: -85.473 Base-Backbone interact. energy: -0.167 local terms energy: -96.934312 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -290.831661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.831661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.860574 (E_RNA) where: Base-Base interactions energy: -196.542 where: short stacking energy: -77.516 Base-Backbone interact. energy: -0.158 local terms energy: -94.161129 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -24.790 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: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -293.622797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.622797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.733516 (E_RNA) where: Base-Base interactions energy: -204.497 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.138 local terms energy: -89.098555 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -28.879 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -291.682335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.682335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.890362 (E_RNA) where: Base-Base interactions energy: -208.868 where: short stacking energy: -91.971 Base-Backbone interact. energy: -0.046 local terms energy: -82.976721 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -276.719396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.719396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.010305 (E_RNA) where: Base-Base interactions energy: -192.051 where: short stacking energy: -84.795 Base-Backbone interact. energy: -0.056 local terms energy: -84.903072 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -25.266 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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -287.379974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.379974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.525123 (E_RNA) where: Base-Base interactions energy: -206.223 where: short stacking energy: -89.558 Base-Backbone interact. energy: -0.001 local terms energy: -81.301317 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -6.424 tors. eta vs tors. theta energy: -27.838 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: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -275.374610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.374610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.953117 (E_RNA) where: Base-Base interactions energy: -182.496 where: short stacking energy: -80.052 Base-Backbone interact. energy: -0.640 local terms energy: -92.816723 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -26.558 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: 385 Temperature: 1.300000 Total energy: -266.594363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.594363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.673860 (E_RNA) where: Base-Base interactions energy: -188.151 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.014 local terms energy: -78.509522 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -268.514948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.514948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.755811 (E_RNA) where: Base-Base interactions energy: -183.024 where: short stacking energy: -79.062 Base-Backbone interact. energy: -0.090 local terms energy: -85.642079 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -26.896 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: 386 Temperature: 0.900000 Total energy: -302.460853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.460853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.462465 (E_RNA) where: Base-Base interactions energy: -205.455 where: short stacking energy: -91.329 Base-Backbone interact. energy: -0.000 local terms energy: -97.006553 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -26.315 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: 5 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -298.030786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.030786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.139240 (E_RNA) where: Base-Base interactions energy: -200.575 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.117 local terms energy: -97.447276 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -27.302 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -289.651846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.651846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.973646 (E_RNA) where: Base-Base interactions energy: -199.265 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.001 local terms energy: -90.707398 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -23.880 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -290.318247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.318247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.560995 (E_RNA) where: Base-Base interactions energy: -199.198 where: short stacking energy: -83.158 Base-Backbone interact. energy: -0.001 local terms energy: -91.362079 where: bonds (distance) C4'-P energy: -17.377 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -23.877 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: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -294.944379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.944379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.000711 (E_RNA) where: Base-Base interactions energy: -204.584 where: short stacking energy: -89.609 Base-Backbone interact. energy: -0.001 local terms energy: -90.414994 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -25.946 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -285.481813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.481813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.843212 (E_RNA) where: Base-Base interactions energy: -198.132 where: short stacking energy: -85.840 Base-Backbone interact. energy: -0.487 local terms energy: -87.223561 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -284.194815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.194815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.339981 (E_RNA) where: Base-Base interactions energy: -199.206 where: short stacking energy: -83.368 Base-Backbone interact. energy: -0.445 local terms energy: -84.689592 where: bonds (distance) C4'-P energy: -14.374 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -270.705717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.705717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.709925 (E_RNA) where: Base-Base interactions energy: -187.759 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.093 local terms energy: -82.857968 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -24.866 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: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -265.342345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.342345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.609591 (E_RNA) where: Base-Base interactions energy: -182.043 where: short stacking energy: -76.775 Base-Backbone interact. energy: -0.015 local terms energy: -83.551477 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -15.131 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -265.793083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.793083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.261194 (E_RNA) where: Base-Base interactions energy: -188.056 where: short stacking energy: -77.045 Base-Backbone interact. energy: -0.216 local terms energy: -77.988464 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -8.447 tors. eta vs tors. theta energy: -24.850 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: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -301.547368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.547368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.547368 (E_RNA) where: Base-Base interactions energy: -203.969 where: short stacking energy: -87.582 Base-Backbone interact. energy: -0.001 local terms energy: -97.576643 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -301.028346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.028346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242973 (E_RNA) where: Base-Base interactions energy: -201.664 where: short stacking energy: -87.011 Base-Backbone interact. energy: -0.001 local terms energy: -99.577513 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -18.501 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -26.366 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -288.661730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.661730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.695699 (E_RNA) where: Base-Base interactions energy: -199.453 where: short stacking energy: -85.375 Base-Backbone interact. energy: -0.007 local terms energy: -89.236022 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -16.199 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -27.421 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: 387 Temperature: 1.050000 Total energy: -290.727512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.727512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.062183 (E_RNA) where: Base-Base interactions energy: -197.220 where: short stacking energy: -85.766 Base-Backbone interact. energy: -0.083 local terms energy: -93.759128 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -17.200 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -26.641 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -282.129090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.129090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.170124 (E_RNA) where: Base-Base interactions energy: -195.867 where: short stacking energy: -81.081 Base-Backbone interact. energy: -0.097 local terms energy: -86.206067 where: bonds (distance) C4'-P energy: -9.870 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -26.587 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: 8 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -286.838128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.838128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.020947 (E_RNA) where: Base-Base interactions energy: -197.802 where: short stacking energy: -87.273 Base-Backbone interact. energy: -0.670 local terms energy: -88.548531 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -27.968 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -289.836879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.836879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.973377 (E_RNA) where: Base-Base interactions energy: -202.819 where: short stacking energy: -85.545 Base-Backbone interact. energy: -0.042 local terms energy: -87.112377 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -7.625 tors. eta vs tors. theta energy: -25.845 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: 10 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -282.342453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.342453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.568306 (E_RNA) where: Base-Base interactions energy: -193.989 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.098 local terms energy: -88.481396 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -24.690 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -277.365150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.365150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.538373 (E_RNA) where: Base-Base interactions energy: -197.742 where: short stacking energy: -84.946 Base-Backbone interact. energy: -0.626 local terms energy: -79.170718 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -25.286 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: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -255.430330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.430330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.057011 (E_RNA) where: Base-Base interactions energy: -180.196 where: short stacking energy: -81.040 Base-Backbone interact. energy: -0.021 local terms energy: -75.840747 where: bonds (distance) C4'-P energy: -7.766 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -23.826 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: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -305.544134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.544134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.544134 (E_RNA) where: Base-Base interactions energy: -216.112 where: short stacking energy: -92.031 Base-Backbone interact. energy: -0.502 local terms energy: -88.930767 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -27.517 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: 388 Temperature: 0.950000 Total energy: -297.163031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.163031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207502 (E_RNA) where: Base-Base interactions energy: -200.272 where: short stacking energy: -84.164 Base-Backbone interact. energy: -0.870 local terms energy: -96.065814 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -292.227625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.227625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.340179 (E_RNA) where: Base-Base interactions energy: -199.626 where: short stacking energy: -84.716 Base-Backbone interact. energy: -0.001 local terms energy: -92.712440 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -27.267 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -291.001723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.001723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.742318 (E_RNA) where: Base-Base interactions energy: -197.758 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.096 local terms energy: -93.888565 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -19.096 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -284.330863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.330863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.560027 (E_RNA) where: Base-Base interactions energy: -197.275 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.001 local terms energy: -87.284318 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -24.847 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: 6 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -283.830484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.830484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118915 (E_RNA) where: Base-Base interactions energy: -198.874 where: short stacking energy: -83.534 Base-Backbone interact. energy: -0.014 local terms energy: -85.231420 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -281.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.610237 (E_RNA) where: Base-Base interactions energy: -195.491 where: short stacking energy: -84.931 Base-Backbone interact. energy: -0.013 local terms energy: -86.106271 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -25.649 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: 388 Temperature: 1.250000 Total energy: -262.912045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.912045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.348865 (E_RNA) where: Base-Base interactions energy: -179.840 where: short stacking energy: -74.456 Base-Backbone interact. energy: -0.155 local terms energy: -83.353805 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -27.025 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -269.922210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.922210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.308336 (E_RNA) where: Base-Base interactions energy: -187.897 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.011 local terms energy: -82.400555 where: bonds (distance) C4'-P energy: -10.675 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -258.017786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.017786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.906218 (E_RNA) where: Base-Base interactions energy: -181.793 where: short stacking energy: -76.683 Base-Backbone interact. energy: -0.601 local terms energy: -76.512127 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -21.440 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -305.857560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.857560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.956515 (E_RNA) where: Base-Base interactions energy: -210.125 where: short stacking energy: -91.521 Base-Backbone interact. energy: 0.188 local terms energy: -96.019826 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -302.715396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.715396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.903787 (E_RNA) where: Base-Base interactions energy: -203.243 where: short stacking energy: -87.706 Base-Backbone interact. energy: -0.493 local terms energy: -99.167701 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -294.935205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.935205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.101820 (E_RNA) where: Base-Base interactions energy: -197.502 where: short stacking energy: -84.388 Base-Backbone interact. energy: -0.395 local terms energy: -97.205279 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -282.712362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.712362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.874066 (E_RNA) where: Base-Base interactions energy: -198.175 where: short stacking energy: -91.054 Base-Backbone interact. energy: -0.093 local terms energy: -84.606335 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -25.617 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -290.740649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.740649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.804588 (E_RNA) where: Base-Base interactions energy: -196.640 where: short stacking energy: -83.195 Base-Backbone interact. energy: -0.590 local terms energy: -93.574427 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -23.839 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -282.860109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.860109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.151315 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.296 local terms energy: -79.438067 where: bonds (distance) C4'-P energy: -10.294 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -27.517 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: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -278.106669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.106669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.767199 (E_RNA) where: Base-Base interactions energy: -192.632 where: short stacking energy: -88.604 Base-Backbone interact. energy: -0.306 local terms energy: -85.829534 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -25.898 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -276.438543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.438543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.498723 (E_RNA) where: Base-Base interactions energy: -192.548 where: short stacking energy: -84.529 Base-Backbone interact. energy: -0.087 local terms energy: -83.864318 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -25.498 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -223.355256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.355256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.426796 (E_RNA) where: Base-Base interactions energy: -164.089 where: short stacking energy: -64.027 Base-Backbone interact. energy: -0.445 local terms energy: -58.892515 where: bonds (distance) C4'-P energy: -8.687 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -12.714 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -18.056 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: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -271.437161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.437161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.486935 (E_RNA) where: Base-Base interactions energy: -185.991 where: short stacking energy: -80.576 Base-Backbone interact. energy: -0.002 local terms energy: -85.494113 where: bonds (distance) C4'-P energy: -11.757 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -26.813 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -304.598679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.598679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.678006 (E_RNA) where: Base-Base interactions energy: -203.715 where: short stacking energy: -89.061 Base-Backbone interact. energy: -0.110 local terms energy: -100.852998 where: bonds (distance) C4'-P energy: -19.596 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -29.008 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: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -297.025811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.025811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.169255 (E_RNA) where: Base-Base interactions energy: -198.561 where: short stacking energy: -84.618 Base-Backbone interact. energy: -0.005 local terms energy: -98.603216 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -28.612 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: 390 Temperature: 1.000000 Total energy: -295.848904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.848904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.890322 (E_RNA) where: Base-Base interactions energy: -206.830 where: short stacking energy: -89.141 Base-Backbone interact. energy: -0.539 local terms energy: -88.521598 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -27.437 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: 390 Temperature: 1.050000 Total energy: -297.470549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.470549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.524965 (E_RNA) where: Base-Base interactions energy: -201.312 where: short stacking energy: -88.407 Base-Backbone interact. energy: 0.047 local terms energy: -96.260141 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -26.341 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -283.246827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.246827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.757006 (E_RNA) where: Base-Base interactions energy: -190.224 where: short stacking energy: -83.142 Base-Backbone interact. energy: -0.312 local terms energy: -93.221505 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -25.149 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: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -284.149108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.149108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.234899 (E_RNA) where: Base-Base interactions energy: -192.104 where: short stacking energy: -78.588 Base-Backbone interact. energy: -0.002 local terms energy: -92.128869 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -274.928125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.928125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.018748 (E_RNA) where: Base-Base interactions energy: -186.479 where: short stacking energy: -79.418 Base-Backbone interact. energy: -0.006 local terms energy: -88.534380 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -278.623274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.623274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.901604 (E_RNA) where: Base-Base interactions energy: -191.349 where: short stacking energy: -84.794 Base-Backbone interact. energy: -0.020 local terms energy: -87.532324 where: bonds (distance) C4'-P energy: -17.720 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -25.285 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -270.455109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.455109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.967629 (E_RNA) where: Base-Base interactions energy: -190.286 where: short stacking energy: -85.476 Base-Backbone interact. energy: -0.094 local terms energy: -80.587817 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -26.978 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: 10, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -234.039980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.039980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.465033 (E_RNA) where: Base-Base interactions energy: -162.737 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.043 local terms energy: -72.685049 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -19.876 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -302.007744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.007744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.019996 (E_RNA) where: Base-Base interactions energy: -212.197 where: short stacking energy: -92.250 Base-Backbone interact. energy: -0.396 local terms energy: -89.427138 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -27.858 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: 391 Temperature: 0.950000 Total energy: -291.008900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.008900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.122683 (E_RNA) where: Base-Base interactions energy: -199.984 where: short stacking energy: -88.128 Base-Backbone interact. energy: -0.043 local terms energy: -91.096012 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -18.911 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -288.523608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.523608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.701047 (E_RNA) where: Base-Base interactions energy: -195.853 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.004 local terms energy: -92.844174 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -28.168 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: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -293.286828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.286828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.619457 (E_RNA) where: Base-Base interactions energy: -197.118 where: short stacking energy: -85.840 Base-Backbone interact. energy: -0.881 local terms energy: -95.620225 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -280.119262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.119262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.403480 (E_RNA) where: Base-Base interactions energy: -190.759 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.003 local terms energy: -89.641473 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -23.716 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: 391 Temperature: 1.150000 Total energy: -286.490207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.490207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.537287 (E_RNA) where: Base-Base interactions energy: -197.839 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.246 local terms energy: -88.452301 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -16.954 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -25.390 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -280.858517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.858517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.493571 (E_RNA) where: Base-Base interactions energy: -190.212 where: short stacking energy: -84.834 Base-Backbone interact. energy: -0.111 local terms energy: -91.170130 where: bonds (distance) C4'-P energy: -16.453 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -275.662881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.662881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.763044 (E_RNA) where: Base-Base interactions energy: -185.632 where: short stacking energy: -78.193 Base-Backbone interact. energy: -0.041 local terms energy: -90.089571 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -25.781 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: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -279.349354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.349354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.414647 (E_RNA) where: Base-Base interactions energy: -200.506 where: short stacking energy: -88.195 Base-Backbone interact. energy: -0.038 local terms energy: -78.870037 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -217.871515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.871515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.800274 (E_RNA) where: Base-Base interactions energy: -144.121 where: short stacking energy: -59.361 Base-Backbone interact. energy: -0.014 local terms energy: -74.665557 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -11.343 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -299.431689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.431689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.468600 (E_RNA) where: Base-Base interactions energy: -207.683 where: short stacking energy: -91.308 Base-Backbone interact. energy: -0.003 local terms energy: -91.783344 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -26.700 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: 7 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -300.530813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.530813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.580345 (E_RNA) where: Base-Base interactions energy: -203.332 where: short stacking energy: -84.147 Base-Backbone interact. energy: -1.090 local terms energy: -96.158010 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -18.967 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -294.789059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.789059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.825551 (E_RNA) where: Base-Base interactions energy: -205.928 where: short stacking energy: -87.384 Base-Backbone interact. energy: -0.405 local terms energy: -88.493085 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -292.878738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.878738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.966305 (E_RNA) where: Base-Base interactions energy: -201.920 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.100 local terms energy: -90.946362 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -28.173 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: 1 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -285.591078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.591078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.009307 (E_RNA) where: Base-Base interactions energy: -193.892 where: short stacking energy: -83.747 Base-Backbone interact. energy: -0.102 local terms energy: -92.015846 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -27.647 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -273.946346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.946346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.097513 (E_RNA) where: Base-Base interactions energy: -189.084 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.037 local terms energy: -84.975774 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -273.923912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.923912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.976380 (E_RNA) where: Base-Base interactions energy: -184.425 where: short stacking energy: -73.465 Base-Backbone interact. energy: -0.356 local terms energy: -89.196302 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -25.941 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -277.184028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.184028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.237726 (E_RNA) where: Base-Base interactions energy: -195.413 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.150 local terms energy: -81.675003 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -26.159 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: 392 Temperature: 1.300000 Total energy: -270.866554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.866554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.147438 (E_RNA) where: Base-Base interactions energy: -189.556 where: short stacking energy: -78.815 Base-Backbone interact. energy: -0.024 local terms energy: -81.567990 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -229.351213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.351213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.651244 (E_RNA) where: Base-Base interactions energy: -169.718 where: short stacking energy: -70.587 Base-Backbone interact. energy: -0.458 local terms energy: -59.474402 where: bonds (distance) C4'-P energy: -9.588 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -2.205 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -297.823077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.823077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.981569 (E_RNA) where: Base-Base interactions energy: -201.300 where: short stacking energy: -88.861 Base-Backbone interact. energy: 1.926 local terms energy: -98.608087 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -25.363 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -294.237338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.237338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.441447 (E_RNA) where: Base-Base interactions energy: -203.110 where: short stacking energy: -88.039 Base-Backbone interact. energy: -0.031 local terms energy: -91.300523 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -26.239 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -299.194085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.194085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.479290 (E_RNA) where: Base-Base interactions energy: -201.610 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.037 local terms energy: -97.832453 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -286.100329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.100329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.190176 (E_RNA) where: Base-Base interactions energy: -193.901 where: short stacking energy: -78.657 Base-Backbone interact. energy: -0.001 local terms energy: -92.287922 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -19.640 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -285.585786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.585786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.825694 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -81.023 Base-Backbone interact. energy: -0.317 local terms energy: -86.918495 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -281.806754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.806754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.815163 (E_RNA) where: Base-Base interactions energy: -199.284 where: short stacking energy: -83.693 Base-Backbone interact. energy: -0.176 local terms energy: -82.354955 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -26.946 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -267.965712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.965712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.118666 (E_RNA) where: Base-Base interactions energy: -185.075 where: short stacking energy: -80.177 Base-Backbone interact. energy: -0.104 local terms energy: -82.940150 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -27.336 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: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -272.192777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.192777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.559506 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -75.955 Base-Backbone interact. energy: -0.011 local terms energy: -87.251763 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -23.915 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -270.403346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.403346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.925437 (E_RNA) where: Base-Base interactions energy: -192.435 where: short stacking energy: -86.781 Base-Backbone interact. energy: -0.072 local terms energy: -78.418069 where: bonds (distance) C4'-P energy: -11.381 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -252.522738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.522738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.716124 (E_RNA) where: Base-Base interactions energy: -185.029 where: short stacking energy: -78.549 Base-Backbone interact. energy: -0.492 local terms energy: -67.195277 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: -22.605 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: 7 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -295.880898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.880898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.073612 (E_RNA) where: Base-Base interactions energy: -200.215 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.791 local terms energy: -95.066821 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -298.923926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.923926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.102674 (E_RNA) where: Base-Base interactions energy: -205.994 where: short stacking energy: -93.264 Base-Backbone interact. energy: -0.575 local terms energy: -92.533458 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -19.464 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -28.984 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -296.943547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.943547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.018506 (E_RNA) where: Base-Base interactions energy: -211.417 where: short stacking energy: -89.891 Base-Backbone interact. energy: -0.365 local terms energy: -85.236284 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -28.208 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: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -295.680242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.680242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.985303 (E_RNA) where: Base-Base interactions energy: -199.569 where: short stacking energy: -90.511 Base-Backbone interact. energy: -0.002 local terms energy: -96.414082 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -26.818 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: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -284.662125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.662125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.934115 (E_RNA) where: Base-Base interactions energy: -200.701 where: short stacking energy: -90.370 Base-Backbone interact. energy: -0.107 local terms energy: -84.125844 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -7.437 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -280.423894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.423894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.641925 (E_RNA) where: Base-Base interactions energy: -193.812 where: short stacking energy: -83.970 Base-Backbone interact. energy: -0.003 local terms energy: -86.827120 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -25.400 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: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -276.046081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.046081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.292925 (E_RNA) where: Base-Base interactions energy: -194.031 where: short stacking energy: -83.108 Base-Backbone interact. energy: -0.074 local terms energy: -82.188017 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -25.356 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: 6 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -276.792607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.792607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.264446 (E_RNA) where: Base-Base interactions energy: -192.523 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.207 local terms energy: -84.534387 where: bonds (distance) C4'-P energy: -17.525 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -14.395 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -27.416 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -257.886296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.886296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.032027 (E_RNA) where: Base-Base interactions energy: -176.942 where: short stacking energy: -71.416 Base-Backbone interact. energy: -0.001 local terms energy: -81.089055 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -21.581 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -260.846870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.846870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.093073 (E_RNA) where: Base-Base interactions energy: -183.089 where: short stacking energy: -72.678 Base-Backbone interact. energy: -0.007 local terms energy: -77.996399 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -25.485 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: 7 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -300.171478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.171478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.343413 (E_RNA) where: Base-Base interactions energy: -203.148 where: short stacking energy: -87.276 Base-Backbone interact. energy: -0.001 local terms energy: -97.194388 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -27.881 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -296.707297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.707297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.891791 (E_RNA) where: Base-Base interactions energy: -208.182 where: short stacking energy: -86.937 Base-Backbone interact. energy: -0.003 local terms energy: -88.706551 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -26.334 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: 1 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -296.895058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.895058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.695707 (E_RNA) where: Base-Base interactions energy: -200.802 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.294 local terms energy: -96.599560 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -293.185889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.679349 (E_RNA) where: Base-Base interactions energy: -195.108 where: short stacking energy: -87.210 Base-Backbone interact. energy: -0.028 local terms energy: -98.543138 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -283.515782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.515782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.579589 (E_RNA) where: Base-Base interactions energy: -204.095 where: short stacking energy: -82.920 Base-Backbone interact. energy: -0.004 local terms energy: -79.480015 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -9.128 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -26.277 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: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -282.940578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.940578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.011798 (E_RNA) where: Base-Base interactions energy: -201.109 where: short stacking energy: -84.329 Base-Backbone interact. energy: 0.803 local terms energy: -82.704883 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -24.585 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: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -272.479593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.479593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.753768 (E_RNA) where: Base-Base interactions energy: -191.186 where: short stacking energy: -80.744 Base-Backbone interact. energy: -0.216 local terms energy: -81.352319 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -27.855 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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -268.102403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.102403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.144327 (E_RNA) where: Base-Base interactions energy: -188.899 where: short stacking energy: -77.578 Base-Backbone interact. energy: -0.099 local terms energy: -79.145552 where: bonds (distance) C4'-P energy: -8.992 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -6.588 tors. eta vs tors. theta energy: -25.441 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -262.485699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.485699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.888685 (E_RNA) where: Base-Base interactions energy: -184.549 where: short stacking energy: -73.917 Base-Backbone interact. energy: 0.388 local terms energy: -78.727627 where: bonds (distance) C4'-P energy: -7.688 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -262.651228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.651228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.763410 (E_RNA) where: Base-Base interactions energy: -182.438 where: short stacking energy: -74.724 Base-Backbone interact. energy: -0.051 local terms energy: -80.274648 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -306.244840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.244840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.578876 (E_RNA) where: Base-Base interactions energy: -208.952 where: short stacking energy: -91.509 Base-Backbone interact. energy: -0.281 local terms energy: -97.345166 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -28.383 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -295.219075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.219075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.263021 (E_RNA) where: Base-Base interactions energy: -204.227 where: short stacking energy: -83.878 Base-Backbone interact. energy: -0.292 local terms energy: -90.744045 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -291.849720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.849720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.349864 (E_RNA) where: Base-Base interactions energy: -197.953 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.013 local terms energy: -94.384394 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -19.820 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -28.596 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -287.175789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.175789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.485868 (E_RNA) where: Base-Base interactions energy: -199.997 where: short stacking energy: -86.283 Base-Backbone interact. energy: -0.003 local terms energy: -87.486498 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -26.659 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -287.611943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.611943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.058555 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -90.076 Base-Backbone interact. energy: -0.002 local terms energy: -92.557563 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -26.519 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -286.179598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.179598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.326101 (E_RNA) where: Base-Base interactions energy: -192.462 where: short stacking energy: -80.598 Base-Backbone interact. energy: -0.013 local terms energy: -93.851040 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -26.789 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: 10 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -279.081082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.081082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.265085 (E_RNA) where: Base-Base interactions energy: -192.677 where: short stacking energy: -81.370 Base-Backbone interact. energy: -0.239 local terms energy: -86.349705 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -269.677477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.677477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.240290 (E_RNA) where: Base-Base interactions energy: -183.851 where: short stacking energy: -79.701 Base-Backbone interact. energy: -0.128 local terms energy: -86.261125 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -271.264676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.688901 (E_RNA) where: Base-Base interactions energy: -190.914 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.226 local terms energy: -80.548476 where: bonds (distance) C4'-P energy: -11.833 bonds (distance) P-C4' energy: -12.598 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -24.542 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: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -250.112997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.112997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.328774 (E_RNA) where: Base-Base interactions energy: -179.264 where: short stacking energy: -70.192 Base-Backbone interact. energy: -0.008 local terms energy: -71.057635 where: bonds (distance) C4'-P energy: -10.301 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -21.309 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -301.792766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.792766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.917616 (E_RNA) where: Base-Base interactions energy: -204.433 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.001 local terms energy: -97.484418 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -29.328 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: 1 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -302.455555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.455555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.467817 (E_RNA) where: Base-Base interactions energy: -211.916 where: short stacking energy: -91.852 Base-Backbone interact. energy: -0.095 local terms energy: -90.456640 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -27.773 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: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -293.645392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.645392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.770809 (E_RNA) where: Base-Base interactions energy: -202.106 where: short stacking energy: -90.762 Base-Backbone interact. energy: -0.097 local terms energy: -91.567639 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -27.889 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: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -288.381792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.381792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.635845 (E_RNA) where: Base-Base interactions energy: -197.803 where: short stacking energy: -80.776 Base-Backbone interact. energy: -0.174 local terms energy: -90.658818 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -283.725812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.725812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.976019 (E_RNA) where: Base-Base interactions energy: -194.700 where: short stacking energy: -85.129 Base-Backbone interact. energy: -0.001 local terms energy: -89.275027 where: bonds (distance) C4'-P energy: -8.354 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -26.575 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: 10 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -282.089162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.089162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.253346 (E_RNA) where: Base-Base interactions energy: -198.516 where: short stacking energy: -83.334 Base-Backbone interact. energy: -0.001 local terms energy: -83.736721 where: bonds (distance) C4'-P energy: -11.025 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -275.290362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.290362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.371360 (E_RNA) where: Base-Base interactions energy: -192.493 where: short stacking energy: -80.555 Base-Backbone interact. energy: -0.086 local terms energy: -82.792877 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -12.846 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -26.226 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: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -283.475103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.475103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.515015 (E_RNA) where: Base-Base interactions energy: -191.701 where: short stacking energy: -82.631 Base-Backbone interact. energy: -0.346 local terms energy: -91.467653 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -12.132 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -26.418 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: 9, replica: 4 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -274.235881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.235881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.410204 (E_RNA) where: Base-Base interactions energy: -175.482 where: short stacking energy: -69.864 Base-Backbone interact. energy: -0.418 local terms energy: -98.509582 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -26.045 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: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -266.712316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.712316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.088193 (E_RNA) where: Base-Base interactions energy: -190.151 where: short stacking energy: -81.546 Base-Backbone interact. energy: -0.412 local terms energy: -76.524623 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -300.379591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.379591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.634456 (E_RNA) where: Base-Base interactions energy: -209.185 where: short stacking energy: -93.580 Base-Backbone interact. energy: -0.003 local terms energy: -91.446319 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -26.848 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -292.584266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.584266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.650544 (E_RNA) where: Base-Base interactions energy: -203.982 where: short stacking energy: -87.905 Base-Backbone interact. energy: -0.120 local terms energy: -88.549474 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -26.266 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: 7 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -294.918210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.918210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.040336 (E_RNA) where: Base-Base interactions energy: -210.369 where: short stacking energy: -92.565 Base-Backbone interact. energy: -0.002 local terms energy: -84.669335 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -26.524 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: 398 Temperature: 1.050000 Total energy: -288.426663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.426663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.485038 (E_RNA) where: Base-Base interactions energy: -197.921 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.001 local terms energy: -90.563182 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -284.979886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.979886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.142266 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -86.186 Base-Backbone interact. energy: -0.276 local terms energy: -83.516449 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -4.684 tors. eta vs tors. theta energy: -26.849 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -280.617187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.617187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.669721 (E_RNA) where: Base-Base interactions energy: -192.498 where: short stacking energy: -81.016 Base-Backbone interact. energy: -0.000 local terms energy: -88.171461 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -26.043 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: 398 Temperature: 1.200000 Total energy: -285.237093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.237093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.452884 (E_RNA) where: Base-Base interactions energy: -197.356 where: short stacking energy: -77.275 Base-Backbone interact. energy: -0.887 local terms energy: -87.209909 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -263.118666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.118666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.182098 (E_RNA) where: Base-Base interactions energy: -184.666 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.064 local terms energy: -78.452569 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -20.737 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: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -267.719804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.719804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.144300 (E_RNA) where: Base-Base interactions energy: -187.200 where: short stacking energy: -82.983 Base-Backbone interact. energy: -0.730 local terms energy: -80.214861 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -23.690 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: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -257.835006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.835006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.071830 (E_RNA) where: Base-Base interactions energy: -185.799 where: short stacking energy: -77.728 Base-Backbone interact. energy: 0.304 local terms energy: -72.576679 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -301.917168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.917168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.091153 (E_RNA) where: Base-Base interactions energy: -213.256 where: short stacking energy: -89.706 Base-Backbone interact. energy: -0.002 local terms energy: -88.833654 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -297.312619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.312619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.395331 (E_RNA) where: Base-Base interactions energy: -206.771 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.031 local terms energy: -90.593728 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -25.970 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -297.209405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.520952 (E_RNA) where: Base-Base interactions energy: -202.750 where: short stacking energy: -91.089 Base-Backbone interact. energy: -0.003 local terms energy: -94.767756 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -27.308 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: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -291.895928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.895928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.196010 (E_RNA) where: Base-Base interactions energy: -202.085 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.002 local terms energy: -90.109638 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -27.884 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -283.117328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.117328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.169742 (E_RNA) where: Base-Base interactions energy: -202.579 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.094 local terms energy: -80.496782 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -25.155 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: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -286.052561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.052561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.083970 (E_RNA) where: Base-Base interactions energy: -199.668 where: short stacking energy: -84.963 Base-Backbone interact. energy: -0.002 local terms energy: -86.413698 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -28.271 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: 2 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -278.032151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.032151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.115763 (E_RNA) where: Base-Base interactions energy: -193.698 where: short stacking energy: -80.160 Base-Backbone interact. energy: -0.004 local terms energy: -84.414498 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -21.498 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -257.761740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.761740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.903036 (E_RNA) where: Base-Base interactions energy: -169.630 where: short stacking energy: -74.621 Base-Backbone interact. energy: -0.312 local terms energy: -87.961625 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -8.057 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -223.285755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.285755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.035676 (E_RNA) where: Base-Base interactions energy: -151.979 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.006 local terms energy: -73.051220 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -267.573741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.573741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.031415 (E_RNA) where: Base-Base interactions energy: -189.832 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.061 local terms energy: -78.138782 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -304.216249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.216249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.361789 (E_RNA) where: Base-Base interactions energy: -209.404 where: short stacking energy: -91.197 Base-Backbone interact. energy: -0.095 local terms energy: -94.862816 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -293.873223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.873223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.048788 (E_RNA) where: Base-Base interactions energy: -201.332 where: short stacking energy: -88.459 Base-Backbone interact. energy: -0.205 local terms energy: -92.512362 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -295.400986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.400986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.641334 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -87.043 Base-Backbone interact. energy: -0.001 local terms energy: -91.001629 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -293.686393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.686393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.709572 (E_RNA) where: Base-Base interactions energy: -209.962 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.003 local terms energy: -83.743953 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -26.805 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: 6 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -291.810829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.810829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.923801 (E_RNA) where: Base-Base interactions energy: -197.265 where: short stacking energy: -80.301 Base-Backbone interact. energy: -0.473 local terms energy: -94.186222 where: bonds (distance) C4'-P energy: -15.211 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -25.650 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: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -280.248695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.248695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.411390 (E_RNA) where: Base-Base interactions energy: -196.978 where: short stacking energy: -84.394 Base-Backbone interact. energy: -0.111 local terms energy: -83.322223 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -281.835723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.835723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.110149 (E_RNA) where: Base-Base interactions energy: -192.820 where: short stacking energy: -81.102 Base-Backbone interact. energy: -0.235 local terms energy: -89.054853 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -25.735 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -268.810643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.810643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.909293 (E_RNA) where: Base-Base interactions energy: -182.429 where: short stacking energy: -76.383 Base-Backbone interact. energy: -0.012 local terms energy: -86.468695 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -271.084322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.084322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.250651 (E_RNA) where: Base-Base interactions energy: -194.528 where: short stacking energy: -81.036 Base-Backbone interact. energy: -0.067 local terms energy: -76.656258 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -23.281 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -252.508482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.508482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.186223 (E_RNA) where: Base-Base interactions energy: -175.667 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.024 local terms energy: -77.495772 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -25.340 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: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -300.269986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.269986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.327100 (E_RNA) where: Base-Base interactions energy: -206.824 where: short stacking energy: -88.116 Base-Backbone interact. energy: 1.772 local terms energy: -95.275636 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -24.127 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: 401 Temperature: 0.950000 Total energy: -290.938861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.938861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.980440 (E_RNA) where: Base-Base interactions energy: -203.211 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.001 local terms energy: -87.768016 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -293.036072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.036072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.438250 (E_RNA) where: Base-Base interactions energy: -197.979 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.225 local terms energy: -95.234220 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -27.065 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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -289.947490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.947490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.969493 (E_RNA) where: Base-Base interactions energy: -205.834 where: short stacking energy: -91.454 Base-Backbone interact. energy: -0.001 local terms energy: -84.134035 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -18.714 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -27.193 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: 5, replica: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -289.558825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.558825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.627038 (E_RNA) where: Base-Base interactions energy: -210.322 where: short stacking energy: -88.915 Base-Backbone interact. energy: -0.043 local terms energy: -79.261732 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -26.498 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: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -278.120496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.120496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.636594 (E_RNA) where: Base-Base interactions energy: -193.190 where: short stacking energy: -83.255 Base-Backbone interact. energy: -0.106 local terms energy: -85.340546 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -284.514981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.514981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.880380 (E_RNA) where: Base-Base interactions energy: -189.668 where: short stacking energy: -82.491 Base-Backbone interact. energy: -0.291 local terms energy: -94.922070 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -25.335 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -262.891036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.891036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.055637 (E_RNA) where: Base-Base interactions energy: -184.184 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.554 local terms energy: -78.317203 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -25.423 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -274.201814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.201814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.860505 (E_RNA) where: Base-Base interactions energy: -187.045 where: short stacking energy: -80.766 Base-Backbone interact. energy: -0.017 local terms energy: -87.798867 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -266.624362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.624362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.709090 (E_RNA) where: Base-Base interactions energy: -183.446 where: short stacking energy: -76.277 Base-Backbone interact. energy: 0.416 local terms energy: -83.679067 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.815 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -23.960 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: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -306.605833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.605833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.820472 (E_RNA) where: Base-Base interactions energy: -209.021 where: short stacking energy: -94.709 Base-Backbone interact. energy: -0.091 local terms energy: -97.707836 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -28.709 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: 402 Temperature: 0.950000 Total energy: -296.020450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.020450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.068655 (E_RNA) where: Base-Base interactions energy: -204.220 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.033 local terms energy: -91.816128 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -21.834 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -288.902749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.902749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.113603 (E_RNA) where: Base-Base interactions energy: -198.977 where: short stacking energy: -86.519 Base-Backbone interact. energy: -0.535 local terms energy: -89.602327 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -27.411 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -288.788785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.788785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.175807 (E_RNA) where: Base-Base interactions energy: -200.148 where: short stacking energy: -88.645 Base-Backbone interact. energy: -0.044 local terms energy: -88.983102 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -286.720446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.720446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.852778 (E_RNA) where: Base-Base interactions energy: -197.006 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.051 local terms energy: -89.795942 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -283.491685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.491685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.805131 (E_RNA) where: Base-Base interactions energy: -195.222 where: short stacking energy: -86.123 Base-Backbone interact. energy: -0.127 local terms energy: -88.456229 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -24.814 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: 7, replica: 10 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -284.230550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.230550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.230550 (E_RNA) where: Base-Base interactions energy: -195.925 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.026 local terms energy: -88.279808 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -16.344 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -25.120 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: 4 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -264.105976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.105976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.281053 (E_RNA) where: Base-Base interactions energy: -175.114 where: short stacking energy: -70.548 Base-Backbone interact. energy: -0.425 local terms energy: -88.741502 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -28.007 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: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -269.062972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.062972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.075377 (E_RNA) where: Base-Base interactions energy: -188.094 where: short stacking energy: -82.151 Base-Backbone interact. energy: -0.002 local terms energy: -81.979631 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -6.986 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -267.547057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.547057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.719435 (E_RNA) where: Base-Base interactions energy: -187.898 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.008 local terms energy: -79.814247 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -300.728510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.728510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.863253 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -89.287 Base-Backbone interact. energy: -0.002 local terms energy: -93.950897 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -28.444 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -296.048575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.048575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.314255 (E_RNA) where: Base-Base interactions energy: -203.375 where: short stacking energy: -88.463 Base-Backbone interact. energy: -0.150 local terms energy: -92.789202 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -292.979096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.979096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.008362 (E_RNA) where: Base-Base interactions energy: -198.229 where: short stacking energy: -81.423 Base-Backbone interact. energy: 0.665 local terms energy: -95.444298 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -19.126 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -27.320 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -286.674793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.674793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.012017 (E_RNA) where: Base-Base interactions energy: -191.528 where: short stacking energy: -76.025 Base-Backbone interact. energy: -0.395 local terms energy: -95.088149 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -24.116 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -285.031134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.031134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.346159 (E_RNA) where: Base-Base interactions energy: -197.466 where: short stacking energy: -80.756 Base-Backbone interact. energy: -0.002 local terms energy: -87.878526 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -286.021788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.211222 (E_RNA) where: Base-Base interactions energy: -195.055 where: short stacking energy: -84.258 Base-Backbone interact. energy: -0.068 local terms energy: -91.088557 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -280.654587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.654587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.084547 (E_RNA) where: Base-Base interactions energy: -195.557 where: short stacking energy: -88.762 Base-Backbone interact. energy: -0.068 local terms energy: -85.458839 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -26.655 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: 9 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -270.877880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.877880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.991653 (E_RNA) where: Base-Base interactions energy: -186.447 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.235 local terms energy: -84.309063 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -23.429 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: 9, replica: 4 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -277.676233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.676233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.966792 (E_RNA) where: Base-Base interactions energy: -191.003 where: short stacking energy: -77.423 Base-Backbone interact. energy: -0.001 local terms energy: -86.962108 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -262.226144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.226144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.551232 (E_RNA) where: Base-Base interactions energy: -177.339 where: short stacking energy: -75.763 Base-Backbone interact. energy: -0.704 local terms energy: -84.508454 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -22.700 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -301.665275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.665275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.736280 (E_RNA) where: Base-Base interactions energy: -208.770 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.001 local terms energy: -92.965265 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -300.386183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.386183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.409464 (E_RNA) where: Base-Base interactions energy: -206.600 where: short stacking energy: -88.343 Base-Backbone interact. energy: -0.002 local terms energy: -93.807371 where: bonds (distance) C4'-P energy: -15.873 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -284.132958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.132958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.227456 (E_RNA) where: Base-Base interactions energy: -195.705 where: short stacking energy: -78.381 Base-Backbone interact. energy: -0.015 local terms energy: -88.507352 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -24.747 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: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -288.820918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.820918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.924406 (E_RNA) where: Base-Base interactions energy: -205.147 where: short stacking energy: -91.275 Base-Backbone interact. energy: -0.004 local terms energy: -83.773375 where: bonds (distance) C4'-P energy: -12.507 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -283.833550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.833550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.978542 (E_RNA) where: Base-Base interactions energy: -193.316 where: short stacking energy: -79.768 Base-Backbone interact. energy: -0.002 local terms energy: -90.661323 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -28.021 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -287.351272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.351272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.718330 (E_RNA) where: Base-Base interactions energy: -198.185 where: short stacking energy: -86.378 Base-Backbone interact. energy: -0.014 local terms energy: -89.518643 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -9.518 tors. eta vs tors. theta energy: -22.509 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -279.731267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.731267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.858840 (E_RNA) where: Base-Base interactions energy: -198.340 where: short stacking energy: -85.075 Base-Backbone interact. energy: -0.139 local terms energy: -81.380295 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -26.288 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: 404 Temperature: 1.250000 Total energy: -271.103649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.103649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.694475 (E_RNA) where: Base-Base interactions energy: -195.734 where: short stacking energy: -82.167 Base-Backbone interact. energy: -0.728 local terms energy: -75.232020 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -274.229432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.229432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.522164 (E_RNA) where: Base-Base interactions energy: -186.003 where: short stacking energy: -80.903 Base-Backbone interact. energy: -0.358 local terms energy: -88.161215 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -26.191 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -268.933184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.933184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.182631 (E_RNA) where: Base-Base interactions energy: -186.797 where: short stacking energy: -82.554 Base-Backbone interact. energy: -0.001 local terms energy: -82.383890 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -23.749 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: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -306.166651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.166651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.246585 (E_RNA) where: Base-Base interactions energy: -208.334 where: short stacking energy: -89.937 Base-Backbone interact. energy: -0.081 local terms energy: -97.831809 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -307.334189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.334189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.507889 (E_RNA) where: Base-Base interactions energy: -207.752 where: short stacking energy: -91.957 Base-Backbone interact. energy: -0.855 local terms energy: -98.900936 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -20.353 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -28.876 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: 405 Temperature: 1.000000 Total energy: -290.733717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.733717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.733717 (E_RNA) where: Base-Base interactions energy: -201.737 where: short stacking energy: -85.858 Base-Backbone interact. energy: -0.297 local terms energy: -88.699809 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -23.192 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: 405 Temperature: 1.050000 Total energy: -292.193811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.193811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.439490 (E_RNA) where: Base-Base interactions energy: -195.760 where: short stacking energy: -86.241 Base-Backbone interact. energy: -0.029 local terms energy: -96.650182 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -25.783 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -283.042953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.042953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.238391 (E_RNA) where: Base-Base interactions energy: -196.094 where: short stacking energy: -83.070 Base-Backbone interact. energy: 0.148 local terms energy: -87.291669 where: bonds (distance) C4'-P energy: -17.496 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -23.767 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -284.621301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.621301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.893056 (E_RNA) where: Base-Base interactions energy: -192.908 where: short stacking energy: -83.258 Base-Backbone interact. energy: -0.002 local terms energy: -91.983906 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -279.482227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.482227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.527432 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -84.178 Base-Backbone interact. energy: -0.168 local terms energy: -78.793477 where: bonds (distance) C4'-P energy: -9.722 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -24.477 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -275.850652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.850652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.007815 (E_RNA) where: Base-Base interactions energy: -189.797 where: short stacking energy: -86.665 Base-Backbone interact. energy: -0.000 local terms energy: -86.210645 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.872 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -25.180 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -258.880216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.880216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.220843 (E_RNA) where: Base-Base interactions energy: -179.255 where: short stacking energy: -74.470 Base-Backbone interact. energy: -0.006 local terms energy: -79.960231 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -227.588057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.588057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.816789 (E_RNA) where: Base-Base interactions energy: -167.088 where: short stacking energy: -66.926 Base-Backbone interact. energy: -0.008 local terms energy: -61.721182 where: bonds (distance) C4'-P energy: -6.577 bonds (distance) P-C4' energy: -9.596 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -297.992162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.992162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.300933 (E_RNA) where: Base-Base interactions energy: -201.597 where: short stacking energy: -87.411 Base-Backbone interact. energy: -0.126 local terms energy: -96.578534 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -29.328 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: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -292.216312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.216312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.509438 (E_RNA) where: Base-Base interactions energy: -197.015 where: short stacking energy: -84.867 Base-Backbone interact. energy: 1.790 local terms energy: -97.283881 where: bonds (distance) C4'-P energy: -16.805 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -26.290 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -293.405167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.405167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.452366 (E_RNA) where: Base-Base interactions energy: -205.089 where: short stacking energy: -87.957 Base-Backbone interact. energy: -0.000 local terms energy: -88.363176 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -26.195 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -289.879110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.879110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.321104 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.059 local terms energy: -95.591894 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -27.201 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -288.188439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.188439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.378495 (E_RNA) where: Base-Base interactions energy: -199.239 where: short stacking energy: -87.233 Base-Backbone interact. energy: -0.101 local terms energy: -89.038786 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -26.181 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: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -279.459177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.459177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.712739 (E_RNA) where: Base-Base interactions energy: -196.866 where: short stacking energy: -89.229 Base-Backbone interact. energy: -0.011 local terms energy: -82.835320 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -8.555 tors. eta vs tors. theta energy: -21.897 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -286.213238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.213238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.494815 (E_RNA) where: Base-Base interactions energy: -197.405 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.001 local terms energy: -89.088359 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -27.869 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: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -276.552144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.552144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.007353 (E_RNA) where: Base-Base interactions energy: -188.977 where: short stacking energy: -77.798 Base-Backbone interact. energy: -0.002 local terms energy: -88.027970 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -25.045 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: 2 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -266.268300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.268300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.365319 (E_RNA) where: Base-Base interactions energy: -181.754 where: short stacking energy: -76.462 Base-Backbone interact. energy: -0.015 local terms energy: -84.595825 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -24.330 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: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -248.207154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.207154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.561700 (E_RNA) where: Base-Base interactions energy: -176.678 where: short stacking energy: -67.033 Base-Backbone interact. energy: 0.605 local terms energy: -72.488543 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -17.271 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: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -302.936180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.936180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.982895 (E_RNA) where: Base-Base interactions energy: -208.100 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.001 local terms energy: -94.882354 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -28.531 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: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -293.679266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.679266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.955476 (E_RNA) where: Base-Base interactions energy: -201.433 where: short stacking energy: -90.931 Base-Backbone interact. energy: -0.687 local terms energy: -91.835167 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -28.607 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: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -293.936999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.936999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.946788 (E_RNA) where: Base-Base interactions energy: -200.924 where: short stacking energy: -84.213 Base-Backbone interact. energy: -0.061 local terms energy: -92.961333 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -26.732 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: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -291.688474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.688474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.820946 (E_RNA) where: Base-Base interactions energy: -203.524 where: short stacking energy: -86.656 Base-Backbone interact. energy: -0.096 local terms energy: -88.200594 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -27.645 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -283.687902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.687902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.060020 (E_RNA) where: Base-Base interactions energy: -194.431 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.397 local terms energy: -89.232193 where: bonds (distance) C4'-P energy: -16.092 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -272.860170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.860170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.881597 (E_RNA) where: Base-Base interactions energy: -187.278 where: short stacking energy: -82.459 Base-Backbone interact. energy: -0.587 local terms energy: -85.015888 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -260.268160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.268160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.489282 (E_RNA) where: Base-Base interactions energy: -180.946 where: short stacking energy: -73.581 Base-Backbone interact. energy: 0.556 local terms energy: -80.099248 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -22.502 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: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -274.085858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.085858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.407387 (E_RNA) where: Base-Base interactions energy: -194.227 where: short stacking energy: -78.104 Base-Backbone interact. energy: -0.212 local terms energy: -79.968938 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -19.528 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -24.159 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: 2 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -248.887720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.887720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.994427 (E_RNA) where: Base-Base interactions energy: -179.927 where: short stacking energy: -79.152 Base-Backbone interact. energy: -0.421 local terms energy: -72.645845 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -12.934 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 4.107 (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: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -271.931481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.931481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.952617 (E_RNA) where: Base-Base interactions energy: -187.444 where: short stacking energy: -75.499 Base-Backbone interact. energy: -0.189 local terms energy: -84.319925 where: bonds (distance) C4'-P energy: -14.929 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -24.327 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -305.238184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.238184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.268900 (E_RNA) where: Base-Base interactions energy: -216.231 where: short stacking energy: -93.712 Base-Backbone interact. energy: -0.470 local terms energy: -88.567332 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -298.374677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.374677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.413714 (E_RNA) where: Base-Base interactions energy: -200.291 where: short stacking energy: -90.485 Base-Backbone interact. energy: 0.993 local terms energy: -99.115714 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -292.257254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.257254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.346514 (E_RNA) where: Base-Base interactions energy: -206.838 where: short stacking energy: -93.753 Base-Backbone interact. energy: -0.025 local terms energy: -85.483837 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -27.204 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -290.393905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.393905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.432954 (E_RNA) where: Base-Base interactions energy: -197.849 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.049 local terms energy: -92.535205 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -25.654 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: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -283.118188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.118188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.352613 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -84.981 Base-Backbone interact. energy: -0.001 local terms energy: -86.499176 where: bonds (distance) C4'-P energy: -12.442 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -25.772 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: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -277.991871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.991871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.095903 (E_RNA) where: Base-Base interactions energy: -196.404 where: short stacking energy: -83.575 Base-Backbone interact. energy: -0.010 local terms energy: -81.682160 where: bonds (distance) C4'-P energy: -11.845 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -25.320 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: 3 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -281.897375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.897375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.067231 (E_RNA) where: Base-Base interactions energy: -195.321 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.075 local terms energy: -86.671157 where: bonds (distance) C4'-P energy: -14.275 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -28.064 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: 10 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -274.451581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.451581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.036576 (E_RNA) where: Base-Base interactions energy: -193.266 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.028 local terms energy: -81.742653 where: bonds (distance) C4'-P energy: -13.754 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -24.555 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: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -260.997629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.997629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.079476 (E_RNA) where: Base-Base interactions energy: -184.445 where: short stacking energy: -78.869 Base-Backbone interact. energy: -0.221 local terms energy: -76.413804 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -13.407 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -22.691 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: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -258.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.030617 (E_RNA) where: Base-Base interactions energy: -185.205 where: short stacking energy: -80.980 Base-Backbone interact. energy: -0.130 local terms energy: -73.695615 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -11.740 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -22.690 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -299.678055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.678055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.736636 (E_RNA) where: Base-Base interactions energy: -205.813 where: short stacking energy: -82.573 Base-Backbone interact. energy: -0.646 local terms energy: -93.277816 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -24.078 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: 7 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -300.946927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.946927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.156883 (E_RNA) where: Base-Base interactions energy: -205.513 where: short stacking energy: -88.701 Base-Backbone interact. energy: -0.043 local terms energy: -95.600750 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -27.122 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -297.419199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.419199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.804756 (E_RNA) where: Base-Base interactions energy: -208.284 where: short stacking energy: -91.305 Base-Backbone interact. energy: -0.239 local terms energy: -89.281732 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -25.787 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -290.750554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.750554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.886712 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -82.508 Base-Backbone interact. energy: -0.580 local terms energy: -92.167193 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -19.426 flat angles P-C4'-P energy: -8.548 tors. eta vs tors. theta energy: -28.125 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -285.140297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.140297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.466451 (E_RNA) where: Base-Base interactions energy: -197.285 where: short stacking energy: -78.448 Base-Backbone interact. energy: -0.632 local terms energy: -87.549365 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -25.800 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -280.065040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.065040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.550372 (E_RNA) where: Base-Base interactions energy: -184.342 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.170 local terms energy: -96.038164 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -276.048076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.048076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.501667 (E_RNA) where: Base-Base interactions energy: -193.425 where: short stacking energy: -83.444 Base-Backbone interact. energy: -0.006 local terms energy: -83.070002 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -5.464 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -24.745 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: 8, replica: 10 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -270.055241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.055241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.233879 (E_RNA) where: Base-Base interactions energy: -186.368 where: short stacking energy: -78.958 Base-Backbone interact. energy: -0.001 local terms energy: -83.864823 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -24.499 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: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -267.961517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.961517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.384598 (E_RNA) where: Base-Base interactions energy: -187.617 where: short stacking energy: -77.708 Base-Backbone interact. energy: -0.019 local terms energy: -80.748295 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -23.695 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: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -264.607124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.607124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.773785 (E_RNA) where: Base-Base interactions energy: -187.639 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.001 local terms energy: -77.133774 where: bonds (distance) C4'-P energy: -8.938 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -299.197148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.197148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.354783 (E_RNA) where: Base-Base interactions energy: -207.165 where: short stacking energy: -87.726 Base-Backbone interact. energy: -0.405 local terms energy: -91.784143 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -25.759 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -304.052217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.052217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.066075 (E_RNA) where: Base-Base interactions energy: -210.196 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.000 local terms energy: -93.870071 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -29.892 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: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -292.723677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.723677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.780431 (E_RNA) where: Base-Base interactions energy: -199.348 where: short stacking energy: -85.906 Base-Backbone interact. energy: -0.113 local terms energy: -93.318973 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -27.954 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -282.113255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.113255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.418622 (E_RNA) where: Base-Base interactions energy: -192.275 where: short stacking energy: -78.504 Base-Backbone interact. energy: -0.001 local terms energy: -90.142330 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -18.035 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -24.894 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -284.086840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.086840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.332421 (E_RNA) where: Base-Base interactions energy: -196.153 where: short stacking energy: -86.619 Base-Backbone interact. energy: -0.001 local terms energy: -88.178182 where: bonds (distance) C4'-P energy: -12.069 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -24.772 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: 410 Temperature: 1.150000 Total energy: -277.849460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.849460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.960912 (E_RNA) where: Base-Base interactions energy: -188.380 where: short stacking energy: -79.575 Base-Backbone interact. energy: -0.001 local terms energy: -89.579922 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -276.886440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.886440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.338587 (E_RNA) where: Base-Base interactions energy: -184.360 where: short stacking energy: -76.471 Base-Backbone interact. energy: -0.002 local terms energy: -92.977299 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -25.228 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -270.932583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.932583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.028225 (E_RNA) where: Base-Base interactions energy: -192.919 where: short stacking energy: -70.678 Base-Backbone interact. energy: -0.416 local terms energy: -77.693610 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -22.213 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -270.417037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.417037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.760121 (E_RNA) where: Base-Base interactions energy: -191.090 where: short stacking energy: -86.075 Base-Backbone interact. energy: -0.001 local terms energy: -79.669761 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -8.477 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -247.415877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.415877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.590262 (E_RNA) where: Base-Base interactions energy: -180.734 where: short stacking energy: -76.503 Base-Backbone interact. energy: -0.304 local terms energy: -66.551859 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -5.865 flat angles C4'-P-C4' energy: -9.312 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -300.964521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.964521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.991646 (E_RNA) where: Base-Base interactions energy: -206.711 where: short stacking energy: -89.276 Base-Backbone interact. energy: -0.685 local terms energy: -93.595897 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -29.849 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: 411 Temperature: 0.950000 Total energy: -297.789218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.789218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.181390 (E_RNA) where: Base-Base interactions energy: -205.653 where: short stacking energy: -88.181 Base-Backbone interact. energy: -0.012 local terms energy: -92.516381 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -303.416454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.416454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.448531 (E_RNA) where: Base-Base interactions energy: -208.236 where: short stacking energy: -90.082 Base-Backbone interact. energy: -0.001 local terms energy: -95.211530 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -26.512 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: 3 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -290.132483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.132483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.184877 (E_RNA) where: Base-Base interactions energy: -200.531 where: short stacking energy: -85.191 Base-Backbone interact. energy: -0.001 local terms energy: -89.653218 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -25.913 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: 411 Temperature: 1.100000 Total energy: -290.577926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.577926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.869958 (E_RNA) where: Base-Base interactions energy: -198.173 where: short stacking energy: -82.527 Base-Backbone interact. energy: -0.023 local terms energy: -92.674185 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -27.607 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: 5 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -285.120687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.120687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.170729 (E_RNA) where: Base-Base interactions energy: -196.835 where: short stacking energy: -84.521 Base-Backbone interact. energy: -0.118 local terms energy: -88.217887 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -23.767 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: 7, replica: 1 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -276.522872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.522872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.655427 (E_RNA) where: Base-Base interactions energy: -191.920 where: short stacking energy: -80.872 Base-Backbone interact. energy: -0.016 local terms energy: -84.719444 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -24.982 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: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -269.539245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.539245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.898594 (E_RNA) where: Base-Base interactions energy: -186.523 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.028 local terms energy: -83.347928 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -22.484 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: 411 Temperature: 1.300000 Total energy: -279.566069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.566069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.774168 (E_RNA) where: Base-Base interactions energy: -194.171 where: short stacking energy: -82.736 Base-Backbone interact. energy: -0.001 local terms energy: -85.601351 where: bonds (distance) C4'-P energy: -10.889 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -229.310568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.310568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.298851 (E_RNA) where: Base-Base interactions energy: -149.668 where: short stacking energy: -61.055 Base-Backbone interact. energy: -0.051 local terms energy: -81.580685 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 1.988 (S_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: 412 Temperature: 0.900000 Total energy: -298.893972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.893972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.962878 (E_RNA) where: Base-Base interactions energy: -201.031 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.014 local terms energy: -97.917566 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -10.858 tors. eta vs tors. theta energy: -27.406 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: 7 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -300.966860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.966860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.040718 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -89.771 Base-Backbone interact. energy: -0.151 local terms energy: -91.053085 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -28.091 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -294.851232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.851232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.922647 (E_RNA) where: Base-Base interactions energy: -207.113 where: short stacking energy: -84.964 Base-Backbone interact. energy: -0.002 local terms energy: -87.807719 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -27.358 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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -284.816081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.816081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.013591 (E_RNA) where: Base-Base interactions energy: -195.122 where: short stacking energy: -79.901 Base-Backbone interact. energy: -0.003 local terms energy: -89.888262 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -26.606 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: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -281.698386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.698386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.505760 (E_RNA) where: Base-Base interactions energy: -188.957 where: short stacking energy: -83.937 Base-Backbone interact. energy: -0.008 local terms energy: -93.540718 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -15.061 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -287.230981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.230981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.243771 (E_RNA) where: Base-Base interactions energy: -195.490 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.044 local terms energy: -91.709596 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -8.017 tors. eta vs tors. theta energy: -27.628 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: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -273.135383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.135383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.368521 (E_RNA) where: Base-Base interactions energy: -196.111 where: short stacking energy: -83.186 Base-Backbone interact. energy: -0.200 local terms energy: -77.057324 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -19.407 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -22.882 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -276.632021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.632021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.665551 (E_RNA) where: Base-Base interactions energy: -189.664 where: short stacking energy: -76.699 Base-Backbone interact. energy: -0.077 local terms energy: -86.924374 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -24.898 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -267.542657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.542657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.790393 (E_RNA) where: Base-Base interactions energy: -185.121 where: short stacking energy: -75.005 Base-Backbone interact. energy: -0.003 local terms energy: -82.666134 where: bonds (distance) C4'-P energy: -7.967 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.771 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: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -279.226432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.226432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.626328 (E_RNA) where: Base-Base interactions energy: -194.084 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.060 local terms energy: -85.481857 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -304.907480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.907480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.130581 (E_RNA) where: Base-Base interactions energy: -207.887 where: short stacking energy: -90.633 Base-Backbone interact. energy: -0.001 local terms energy: -97.243209 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -29.720 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -300.632997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.632997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.880554 (E_RNA) where: Base-Base interactions energy: -207.305 where: short stacking energy: -85.412 Base-Backbone interact. energy: -0.002 local terms energy: -93.574457 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -27.069 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -293.645195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.645195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.859478 (E_RNA) where: Base-Base interactions energy: -200.087 where: short stacking energy: -81.810 Base-Backbone interact. energy: -0.638 local terms energy: -93.134299 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -289.381886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.381886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.712805 (E_RNA) where: Base-Base interactions energy: -201.938 where: short stacking energy: -85.756 Base-Backbone interact. energy: -0.041 local terms energy: -87.733078 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -287.995695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.995695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.344753 (E_RNA) where: Base-Base interactions energy: -197.457 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.041 local terms energy: -90.847459 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -28.753 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: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -284.576914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.576914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.812265 (E_RNA) where: Base-Base interactions energy: -200.473 where: short stacking energy: -87.314 Base-Backbone interact. energy: -0.080 local terms energy: -84.259105 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -272.907544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.907544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.016695 (E_RNA) where: Base-Base interactions energy: -188.207 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.276 local terms energy: -84.533754 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -25.019 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: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -265.928472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.928472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.506421 (E_RNA) where: Base-Base interactions energy: -191.110 where: short stacking energy: -82.902 Base-Backbone interact. energy: -0.003 local terms energy: -75.393706 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -10.552 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -25.128 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -278.414542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.414542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.532208 (E_RNA) where: Base-Base interactions energy: -189.212 where: short stacking energy: -76.461 Base-Backbone interact. energy: -0.004 local terms energy: -89.316595 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -25.712 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: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -263.590571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.590571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.611495 (E_RNA) where: Base-Base interactions energy: -184.514 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.284 local terms energy: -78.813843 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -12.336 flat angles P-C4'-P energy: -9.182 tors. eta vs tors. theta energy: -24.463 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -299.422994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.422994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.467699 (E_RNA) where: Base-Base interactions energy: -204.122 where: short stacking energy: -87.946 Base-Backbone interact. energy: 2.161 local terms energy: -97.507359 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -24.235 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: 414 Temperature: 0.950000 Total energy: -299.934628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.934628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.940335 (E_RNA) where: Base-Base interactions energy: -204.597 where: short stacking energy: -90.104 Base-Backbone interact. energy: -0.123 local terms energy: -95.220619 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -24.515 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -299.082219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.082219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.082219 (E_RNA) where: Base-Base interactions energy: -207.061 where: short stacking energy: -86.050 Base-Backbone interact. energy: -0.010 local terms energy: -92.011402 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -295.463687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.463687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.766111 (E_RNA) where: Base-Base interactions energy: -202.340 where: short stacking energy: -85.152 Base-Backbone interact. energy: -0.001 local terms energy: -93.425290 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -28.706 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -285.570267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.570267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.936783 (E_RNA) where: Base-Base interactions energy: -191.664 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.023 local terms energy: -94.249705 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -24.179 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -280.245468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.245468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.395560 (E_RNA) where: Base-Base interactions energy: -188.646 where: short stacking energy: -80.848 Base-Backbone interact. energy: 0.064 local terms energy: -91.813943 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -25.079 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -271.789435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.789435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.336300 (E_RNA) where: Base-Base interactions energy: -182.041 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.035 local terms energy: -90.260789 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -27.678 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: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -270.625726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.625726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.686154 (E_RNA) where: Base-Base interactions energy: -184.776 where: short stacking energy: -76.081 Base-Backbone interact. energy: -0.210 local terms energy: -85.700270 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -22.612 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: 414 Temperature: 1.300000 Total energy: -259.765161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.765161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.417986 (E_RNA) where: Base-Base interactions energy: -170.424 where: short stacking energy: -69.425 Base-Backbone interact. energy: -0.004 local terms energy: -89.989794 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -22.914 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -259.772013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.772013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.015049 (E_RNA) where: Base-Base interactions energy: -180.165 where: short stacking energy: -78.139 Base-Backbone interact. energy: -0.009 local terms energy: -79.840768 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -26.919 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: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -303.602469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.602469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.633701 (E_RNA) where: Base-Base interactions energy: -206.765 where: short stacking energy: -90.651 Base-Backbone interact. energy: -0.079 local terms energy: -96.790334 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -27.893 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: 415 Temperature: 0.950000 Total energy: -297.520427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.520427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.796494 (E_RNA) where: Base-Base interactions energy: -207.251 where: short stacking energy: -90.632 Base-Backbone interact. energy: -0.160 local terms energy: -90.385075 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -25.820 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: 415 Temperature: 1.000000 Total energy: -291.932520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.932520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.024781 (E_RNA) where: Base-Base interactions energy: -198.220 where: short stacking energy: -85.598 Base-Backbone interact. energy: -0.048 local terms energy: -93.757332 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -293.945923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.945923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.038135 (E_RNA) where: Base-Base interactions energy: -203.640 where: short stacking energy: -88.399 Base-Backbone interact. energy: -0.121 local terms energy: -90.276827 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -28.075 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: 415 Temperature: 1.100000 Total energy: -285.584474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.584474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.887232 (E_RNA) where: Base-Base interactions energy: -192.830 where: short stacking energy: -79.992 Base-Backbone interact. energy: -0.149 local terms energy: -92.908023 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -24.777 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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -286.278648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.278648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.483806 (E_RNA) where: Base-Base interactions energy: -197.587 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.053 local terms energy: -88.843348 where: bonds (distance) C4'-P energy: -14.685 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -17.266 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -25.516 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: 7, replica: 3 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -278.084719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.084719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.656521 (E_RNA) where: Base-Base interactions energy: -193.095 where: short stacking energy: -87.110 Base-Backbone interact. energy: -0.026 local terms energy: -85.535138 where: bonds (distance) C4'-P energy: -14.189 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -29.357 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: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -277.410501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.410501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.719082 (E_RNA) where: Base-Base interactions energy: -193.474 where: short stacking energy: -83.317 Base-Backbone interact. energy: -0.094 local terms energy: -84.151128 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: -27.779 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -231.438434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.438434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.887852 (E_RNA) where: Base-Base interactions energy: -154.510 where: short stacking energy: -62.384 Base-Backbone interact. energy: -0.047 local terms energy: -79.330851 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -19.844 Dist. restrs. and SS energy: 2.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -230.363652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.363652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.965496 (E_RNA) where: Base-Base interactions energy: -165.217 where: short stacking energy: -63.400 Base-Backbone interact. energy: -0.074 local terms energy: -65.674994 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -12.095 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -6.758 tors. eta vs tors. theta energy: -19.387 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -306.711733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.711733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.881482 (E_RNA) where: Base-Base interactions energy: -213.770 where: short stacking energy: -96.015 Base-Backbone interact. energy: -0.007 local terms energy: -93.104788 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -25.299 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: 416 Temperature: 0.950000 Total energy: -299.400100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.400100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.612033 (E_RNA) where: Base-Base interactions energy: -199.758 where: short stacking energy: -86.000 Base-Backbone interact. energy: -1.178 local terms energy: -98.676331 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -25.737 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: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -289.719267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.719267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.724696 (E_RNA) where: Base-Base interactions energy: -206.611 where: short stacking energy: -88.940 Base-Backbone interact. energy: -0.106 local terms energy: -83.007877 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -27.299 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: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -294.716595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.716595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.981658 (E_RNA) where: Base-Base interactions energy: -203.537 where: short stacking energy: -86.969 Base-Backbone interact. energy: -0.115 local terms energy: -91.328803 where: bonds (distance) C4'-P energy: -16.676 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -26.081 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -282.645058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.645058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.937795 (E_RNA) where: Base-Base interactions energy: -200.735 where: short stacking energy: -90.943 Base-Backbone interact. energy: -0.110 local terms energy: -82.092675 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -25.465 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -285.204226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.204226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.517049 (E_RNA) where: Base-Base interactions energy: -198.467 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.259 local terms energy: -86.790628 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -25.487 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: 7, replica: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -277.474233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.474233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.596537 (E_RNA) where: Base-Base interactions energy: -193.840 where: short stacking energy: -83.582 Base-Backbone interact. energy: -0.003 local terms energy: -83.753465 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -27.615 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: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -275.213512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.213512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.300899 (E_RNA) where: Base-Base interactions energy: -188.101 where: short stacking energy: -79.379 Base-Backbone interact. energy: 0.554 local terms energy: -87.753607 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -26.666 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: 416 Temperature: 1.300000 Total energy: -255.932291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.932291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.331464 (E_RNA) where: Base-Base interactions energy: -177.648 where: short stacking energy: -71.261 Base-Backbone interact. energy: -0.000 local terms energy: -78.683150 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -24.824 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: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -260.356612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.356612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.583809 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.074 local terms energy: -74.225208 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -306.103287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.103287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.174152 (E_RNA) where: Base-Base interactions energy: -207.559 where: short stacking energy: -87.922 Base-Backbone interact. energy: -0.112 local terms energy: -98.503586 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -17.830 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -27.371 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -297.682327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.682327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.697393 (E_RNA) where: Base-Base interactions energy: -199.615 where: short stacking energy: -87.816 Base-Backbone interact. energy: -0.050 local terms energy: -98.032576 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -29.174 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: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -294.765421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.765421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.789458 (E_RNA) where: Base-Base interactions energy: -210.314 where: short stacking energy: -88.148 Base-Backbone interact. energy: -0.038 local terms energy: -84.437695 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -25.617 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: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -288.885274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.885274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.924713 (E_RNA) where: Base-Base interactions energy: -203.736 where: short stacking energy: -89.737 Base-Backbone interact. energy: -0.071 local terms energy: -85.117149 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -284.224762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.224762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.359659 (E_RNA) where: Base-Base interactions energy: -197.853 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.043 local terms energy: -86.463667 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -283.960398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.960398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.193584 (E_RNA) where: Base-Base interactions energy: -198.899 where: short stacking energy: -82.766 Base-Backbone interact. energy: -0.054 local terms energy: -85.240476 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -26.642 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: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -276.509979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.509979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.624147 (E_RNA) where: Base-Base interactions energy: -194.184 where: short stacking energy: -80.087 Base-Backbone interact. energy: -0.280 local terms energy: -82.160390 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -24.899 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -275.977999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.977999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.056461 (E_RNA) where: Base-Base interactions energy: -188.965 where: short stacking energy: -81.306 Base-Backbone interact. energy: -0.067 local terms energy: -87.024402 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -24.332 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -274.917659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.917659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.032060 (E_RNA) where: Base-Base interactions energy: -201.078 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.004 local terms energy: -73.951003 where: bonds (distance) C4'-P energy: -7.722 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -259.071542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.071542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.519179 (E_RNA) where: Base-Base interactions energy: -189.928 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.128 local terms energy: -69.462828 where: bonds (distance) C4'-P energy: -9.594 bonds (distance) P-C4' energy: -16.398 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -20.492 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -298.838771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.838771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.972830 (E_RNA) where: Base-Base interactions energy: -209.278 where: short stacking energy: -90.851 Base-Backbone interact. energy: -0.001 local terms energy: -89.693978 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -300.443101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.443101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.493324 (E_RNA) where: Base-Base interactions energy: -204.375 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.003 local terms energy: -96.115243 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -293.858913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.858913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.942509 (E_RNA) where: Base-Base interactions energy: -204.052 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.083 local terms energy: -89.807305 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -289.926746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.926746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.278313 (E_RNA) where: Base-Base interactions energy: -195.373 where: short stacking energy: -88.247 Base-Backbone interact. energy: -0.045 local terms energy: -94.859711 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -281.789159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.789159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.816586 (E_RNA) where: Base-Base interactions energy: -193.997 where: short stacking energy: -82.627 Base-Backbone interact. energy: -0.006 local terms energy: -87.813944 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -277.705120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.705120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.718840 (E_RNA) where: Base-Base interactions energy: -199.465 where: short stacking energy: -82.524 Base-Backbone interact. energy: 0.624 local terms energy: -78.877758 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -24.430 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: 418 Temperature: 1.200000 Total energy: -286.023479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.023479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.437017 (E_RNA) where: Base-Base interactions energy: -194.494 where: short stacking energy: -87.392 Base-Backbone interact. energy: -0.090 local terms energy: -91.852530 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -280.265803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.265803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.330089 (E_RNA) where: Base-Base interactions energy: -194.468 where: short stacking energy: -82.814 Base-Backbone interact. energy: -0.107 local terms energy: -85.754896 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -27.061 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: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -268.368293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.368293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.415018 (E_RNA) where: Base-Base interactions energy: -188.776 where: short stacking energy: -80.419 Base-Backbone interact. energy: -0.002 local terms energy: -79.637520 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -6.865 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -267.640234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.640234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.779083 (E_RNA) where: Base-Base interactions energy: -186.183 where: short stacking energy: -78.008 Base-Backbone interact. energy: 2.040 local terms energy: -83.635549 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -24.059 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: 419 Temperature: 0.900000 Total energy: -300.219067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.219067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.344940 (E_RNA) where: Base-Base interactions energy: -206.409 where: short stacking energy: -86.702 Base-Backbone interact. energy: -0.001 local terms energy: -93.935308 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -6.766 tors. eta vs tors. theta energy: -28.474 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -298.883603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.883603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.923259 (E_RNA) where: Base-Base interactions energy: -204.702 where: short stacking energy: -82.894 Base-Backbone interact. energy: -0.302 local terms energy: -93.920070 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -20.262 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -26.751 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: 419 Temperature: 1.000000 Total energy: -295.393711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.393711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.664185 (E_RNA) where: Base-Base interactions energy: -200.861 where: short stacking energy: -83.396 Base-Backbone interact. energy: -0.001 local terms energy: -94.802411 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -289.877659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.877659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.111179 (E_RNA) where: Base-Base interactions energy: -195.708 where: short stacking energy: -86.624 Base-Backbone interact. energy: -0.099 local terms energy: -94.304553 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -26.564 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -282.313619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.313619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.352032 (E_RNA) where: Base-Base interactions energy: -193.105 where: short stacking energy: -79.086 Base-Backbone interact. energy: -0.575 local terms energy: -88.672505 where: bonds (distance) C4'-P energy: -17.352 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -26.085 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: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -277.589220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.589220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.883011 (E_RNA) where: Base-Base interactions energy: -190.515 where: short stacking energy: -82.502 Base-Backbone interact. energy: -0.454 local terms energy: -86.914566 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -26.699 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: 419 Temperature: 1.200000 Total energy: -275.940312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.940312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.298557 (E_RNA) where: Base-Base interactions energy: -181.540 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.296 local terms energy: -94.462907 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -265.005473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.005473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.323375 (E_RNA) where: Base-Base interactions energy: -195.705 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.088 local terms energy: -69.530173 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -5.673 tors. eta vs tors. theta energy: -21.673 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: 9 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -259.098944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.098944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.224411 (E_RNA) where: Base-Base interactions energy: -180.586 where: short stacking energy: -77.887 Base-Backbone interact. energy: -0.397 local terms energy: -78.241265 where: bonds (distance) C4'-P energy: -10.850 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -24.032 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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -267.383981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.383981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.517074 (E_RNA) where: Base-Base interactions energy: -182.271 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.616 local terms energy: -84.629813 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -23.584 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: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -299.609514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.609514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.703963 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -92.132 Base-Backbone interact. energy: -0.001 local terms energy: -96.119717 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -27.715 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: 420 Temperature: 0.950000 Total energy: -298.998910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.998910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.196212 (E_RNA) where: Base-Base interactions energy: -210.373 where: short stacking energy: -88.396 Base-Backbone interact. energy: -0.001 local terms energy: -88.821908 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -26.912 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: 420 Temperature: 1.000000 Total energy: -295.107827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.107827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.332948 (E_RNA) where: Base-Base interactions energy: -203.229 where: short stacking energy: -87.007 Base-Backbone interact. energy: -0.123 local terms energy: -91.981347 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -27.621 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -293.352010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.352010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.511157 (E_RNA) where: Base-Base interactions energy: -199.824 where: short stacking energy: -83.459 Base-Backbone interact. energy: -0.008 local terms energy: -93.679385 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.655 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -23.818 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: 420 Temperature: 1.100000 Total energy: -282.674961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.674961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.990727 (E_RNA) where: Base-Base interactions energy: -201.523 where: short stacking energy: -87.319 Base-Backbone interact. energy: -0.003 local terms energy: -81.465429 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -16.180 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -26.141 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -280.872490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.872490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.364848 (E_RNA) where: Base-Base interactions energy: -190.255 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.133 local terms energy: -90.977344 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -27.217 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: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -279.630930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.630930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.004690 (E_RNA) where: Base-Base interactions energy: -189.101 where: short stacking energy: -81.264 Base-Backbone interact. energy: -0.021 local terms energy: -90.882330 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -273.382965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.382965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.583523 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.005 local terms energy: -82.319189 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -22.754 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: 420 Temperature: 1.300000 Total energy: -275.587336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.587336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.058107 (E_RNA) where: Base-Base interactions energy: -187.675 where: short stacking energy: -82.887 Base-Backbone interact. energy: -0.549 local terms energy: -87.834512 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -260.878211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.878211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.056295 (E_RNA) where: Base-Base interactions energy: -183.437 where: short stacking energy: -76.274 Base-Backbone interact. energy: -0.711 local terms energy: -76.908442 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -20.239 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: 421 Temperature: 0.900000 Total energy: -295.288663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.288663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.503021 (E_RNA) where: Base-Base interactions energy: -201.903 where: short stacking energy: -89.583 Base-Backbone interact. energy: -0.157 local terms energy: -93.443165 where: bonds (distance) C4'-P energy: -15.733 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -300.627912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.627912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.689562 (E_RNA) where: Base-Base interactions energy: -207.808 where: short stacking energy: -91.096 Base-Backbone interact. energy: -0.123 local terms energy: -92.758862 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -26.305 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -299.164691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.164691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.244405 (E_RNA) where: Base-Base interactions energy: -203.069 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.342 local terms energy: -95.833274 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -26.516 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -292.498287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.498287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.633966 (E_RNA) where: Base-Base interactions energy: -201.742 where: short stacking energy: -85.700 Base-Backbone interact. energy: -0.001 local terms energy: -90.890099 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -287.129656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.129656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.256998 (E_RNA) where: Base-Base interactions energy: -199.446 where: short stacking energy: -85.332 Base-Backbone interact. energy: -0.017 local terms energy: -87.793898 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -282.978177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.018244 (E_RNA) where: Base-Base interactions energy: -194.007 where: short stacking energy: -86.703 Base-Backbone interact. energy: -0.496 local terms energy: -88.515052 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -29.221 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: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -271.964218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.964218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.080417 (E_RNA) where: Base-Base interactions energy: -186.546 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.013 local terms energy: -85.520779 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -22.239 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: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -277.507895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.507895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.748048 (E_RNA) where: Base-Base interactions energy: -191.044 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.162 local terms energy: -86.542062 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -269.628337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.628337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.778703 (E_RNA) where: Base-Base interactions energy: -179.448 where: short stacking energy: -75.465 Base-Backbone interact. energy: -0.009 local terms energy: -90.321989 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -23.525 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: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -266.291705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.291705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.590033 (E_RNA) where: Base-Base interactions energy: -175.311 where: short stacking energy: -79.414 Base-Backbone interact. energy: -0.055 local terms energy: -91.223931 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -302.106968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.106968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.134879 (E_RNA) where: Base-Base interactions energy: -206.750 where: short stacking energy: -89.650 Base-Backbone interact. energy: -0.082 local terms energy: -95.302799 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -29.263 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -298.470211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.470211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.607220 (E_RNA) where: Base-Base interactions energy: -208.914 where: short stacking energy: -91.585 Base-Backbone interact. energy: -0.100 local terms energy: -89.592807 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -27.662 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: 3 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -297.696505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.696505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.864079 (E_RNA) where: Base-Base interactions energy: -200.874 where: short stacking energy: -85.993 Base-Backbone interact. energy: -0.006 local terms energy: -96.984940 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -292.653921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.653921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.969370 (E_RNA) where: Base-Base interactions energy: -198.718 where: short stacking energy: -84.566 Base-Backbone interact. energy: -0.902 local terms energy: -93.349491 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -284.993002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.993002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.264672 (E_RNA) where: Base-Base interactions energy: -197.659 where: short stacking energy: -84.672 Base-Backbone interact. energy: -0.044 local terms energy: -87.560947 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -25.703 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -287.759184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.759184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.934481 (E_RNA) where: Base-Base interactions energy: -201.662 where: short stacking energy: -87.714 Base-Backbone interact. energy: -0.040 local terms energy: -86.232751 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -27.989 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -278.164817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.164817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.258882 (E_RNA) where: Base-Base interactions energy: -195.396 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.283 local terms energy: -82.580601 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -23.971 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: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -265.438501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.438501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.690595 (E_RNA) where: Base-Base interactions energy: -179.916 where: short stacking energy: -65.891 Base-Backbone interact. energy: -0.103 local terms energy: -85.671925 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -273.362954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.362954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.637386 (E_RNA) where: Base-Base interactions energy: -194.254 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.197 local terms energy: -79.185981 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -263.306989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.306989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.410410 (E_RNA) where: Base-Base interactions energy: -190.970 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.358 local terms energy: -72.082860 where: bonds (distance) C4'-P energy: -6.447 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -7.705 tors. eta vs tors. theta energy: -25.359 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: 423 Temperature: 0.900000 Total energy: -303.853172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.853172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.011816 (E_RNA) where: Base-Base interactions energy: -210.669 where: short stacking energy: -90.370 Base-Backbone interact. energy: -0.000 local terms energy: -93.342635 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -289.883718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.883718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.991807 (E_RNA) where: Base-Base interactions energy: -207.622 where: short stacking energy: -86.633 Base-Backbone interact. energy: -0.001 local terms energy: -82.368503 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -26.402 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: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -295.455427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.455427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.597967 (E_RNA) where: Base-Base interactions energy: -199.729 where: short stacking energy: -87.558 Base-Backbone interact. energy: -0.001 local terms energy: -95.868017 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -25.936 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -289.393535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.393535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.486016 (E_RNA) where: Base-Base interactions energy: -197.617 where: short stacking energy: -84.874 Base-Backbone interact. energy: -0.085 local terms energy: -91.784734 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -26.912 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -286.819706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.819706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.070841 (E_RNA) where: Base-Base interactions energy: -195.225 where: short stacking energy: -87.867 Base-Backbone interact. energy: -0.005 local terms energy: -91.840433 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -25.243 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: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -277.602882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.602882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.609097 (E_RNA) where: Base-Base interactions energy: -196.819 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.084 local terms energy: -80.706004 where: bonds (distance) C4'-P energy: -13.671 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -23.215 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: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -285.907879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.907879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.142911 (E_RNA) where: Base-Base interactions energy: -193.596 where: short stacking energy: -80.677 Base-Backbone interact. energy: -0.789 local terms energy: -91.758108 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -277.051046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.051046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.119812 (E_RNA) where: Base-Base interactions energy: -195.245 where: short stacking energy: -83.795 Base-Backbone interact. energy: -0.482 local terms energy: -81.393545 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -11.257 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -27.084 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -273.464525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.464525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.633930 (E_RNA) where: Base-Base interactions energy: -188.240 where: short stacking energy: -80.353 Base-Backbone interact. energy: -0.131 local terms energy: -85.262938 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -26.741 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -259.260993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.260993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.827017 (E_RNA) where: Base-Base interactions energy: -182.464 where: short stacking energy: -76.572 Base-Backbone interact. energy: 1.570 local terms energy: -78.933024 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: -21.973 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: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -299.512356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.512356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.606404 (E_RNA) where: Base-Base interactions energy: -208.315 where: short stacking energy: -90.249 Base-Backbone interact. energy: -0.587 local terms energy: -90.704477 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -26.186 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -297.554705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.554705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.601983 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -84.467 Base-Backbone interact. energy: -0.645 local terms energy: -95.021725 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -27.737 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: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -294.408640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.408640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.494553 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.127 local terms energy: -91.016290 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -28.066 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -293.099054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.099054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.177981 (E_RNA) where: Base-Base interactions energy: -206.249 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.052 local terms energy: -86.876787 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -26.193 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: 424 Temperature: 1.100000 Total energy: -281.865790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.865790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.059809 (E_RNA) where: Base-Base interactions energy: -194.043 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.005 local terms energy: -88.012363 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -279.287167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.287167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.382751 (E_RNA) where: Base-Base interactions energy: -194.166 where: short stacking energy: -84.014 Base-Backbone interact. energy: 1.730 local terms energy: -86.947173 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -24.413 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: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -277.350815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.350815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.602594 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -82.246 Base-Backbone interact. energy: -0.001 local terms energy: -91.586486 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -280.873989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.873989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.965025 (E_RNA) where: Base-Base interactions energy: -189.612 where: short stacking energy: -83.257 Base-Backbone interact. energy: -0.101 local terms energy: -91.252275 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -26.457 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -271.612790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.612790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.703282 (E_RNA) where: Base-Base interactions energy: -187.160 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.288 local terms energy: -84.255420 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -22.753 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -261.737021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.737021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.829093 (E_RNA) where: Base-Base interactions energy: -185.511 where: short stacking energy: -75.198 Base-Backbone interact. energy: 0.802 local terms energy: -77.119629 where: bonds (distance) C4'-P energy: -7.673 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -19.760 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -25.085 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: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -305.185748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.185748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.274342 (E_RNA) where: Base-Base interactions energy: -210.836 where: short stacking energy: -92.733 Base-Backbone interact. energy: -0.018 local terms energy: -94.420424 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -26.441 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -304.035084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.035084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.139968 (E_RNA) where: Base-Base interactions energy: -207.042 where: short stacking energy: -88.806 Base-Backbone interact. energy: -0.094 local terms energy: -97.003817 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -27.397 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: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -296.666739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.666739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.701993 (E_RNA) where: Base-Base interactions energy: -201.586 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.361 local terms energy: -94.754901 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -27.004 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: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -298.901804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.901804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.952349 (E_RNA) where: Base-Base interactions energy: -208.526 where: short stacking energy: -84.340 Base-Backbone interact. energy: -0.105 local terms energy: -90.321745 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -285.226747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.226747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.232708 (E_RNA) where: Base-Base interactions energy: -196.072 where: short stacking energy: -81.870 Base-Backbone interact. energy: -0.087 local terms energy: -89.074444 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -18.624 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -26.854 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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -285.997297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.997297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.326575 (E_RNA) where: Base-Base interactions energy: -209.204 where: short stacking energy: -86.716 Base-Backbone interact. energy: -0.001 local terms energy: -77.120865 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -2.394 tors. eta vs tors. theta energy: -26.045 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: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -273.831699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.831699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.153811 (E_RNA) where: Base-Base interactions energy: -184.344 where: short stacking energy: -78.095 Base-Backbone interact. energy: -0.501 local terms energy: -89.308681 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -26.344 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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -273.487338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.487338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.046808 (E_RNA) where: Base-Base interactions energy: -190.810 where: short stacking energy: -84.045 Base-Backbone interact. energy: -0.026 local terms energy: -83.210937 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -259.599596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.599596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.930371 (E_RNA) where: Base-Base interactions energy: -189.719 where: short stacking energy: -78.497 Base-Backbone interact. energy: 2.255 local terms energy: -72.465878 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -10.254 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -264.751151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.751151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.824969 (E_RNA) where: Base-Base interactions energy: -185.892 where: short stacking energy: -75.748 Base-Backbone interact. energy: -0.002 local terms energy: -78.930206 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -22.461 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: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -303.046121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.046121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.122166 (E_RNA) where: Base-Base interactions energy: -209.467 where: short stacking energy: -93.375 Base-Backbone interact. energy: -0.000 local terms energy: -93.654505 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -27.055 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: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -294.387334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.387334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.862219 (E_RNA) where: Base-Base interactions energy: -201.231 where: short stacking energy: -84.175 Base-Backbone interact. energy: -0.002 local terms energy: -93.629360 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -28.257 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -292.309446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.309446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.372081 (E_RNA) where: Base-Base interactions energy: -207.617 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.004 local terms energy: -84.751409 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -9.390 tors. eta vs tors. theta energy: -27.104 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: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -295.528590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.528590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.595621 (E_RNA) where: Base-Base interactions energy: -207.870 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.004 local terms energy: -87.721471 where: bonds (distance) C4'-P energy: -15.911 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -28.131 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: 426 Temperature: 1.100000 Total energy: -292.864335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.864335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.170491 (E_RNA) where: Base-Base interactions energy: -199.653 where: short stacking energy: -88.466 Base-Backbone interact. energy: -0.003 local terms energy: -93.514024 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -25.183 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: 2 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -283.512451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.512451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.646867 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -84.354 Base-Backbone interact. energy: -0.098 local terms energy: -86.191332 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -277.829835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.020299 (E_RNA) where: Base-Base interactions energy: -196.935 where: short stacking energy: -80.094 Base-Backbone interact. energy: -0.503 local terms energy: -80.582694 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -19.122 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -24.706 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: 426 Temperature: 1.250000 Total energy: -273.712348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.712348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.089843 (E_RNA) where: Base-Base interactions energy: -186.995 where: short stacking energy: -81.902 Base-Backbone interact. energy: -0.019 local terms energy: -87.076384 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -25.216 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -277.926381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.926381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.196912 (E_RNA) where: Base-Base interactions energy: -189.654 where: short stacking energy: -81.240 Base-Backbone interact. energy: 1.049 local terms energy: -89.592004 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -11.625 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -271.752840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.752840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.446066 (E_RNA) where: Base-Base interactions energy: -187.572 where: short stacking energy: -86.406 Base-Backbone interact. energy: -0.002 local terms energy: -84.872588 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -303.612487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.612487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.993935 (E_RNA) where: Base-Base interactions energy: -210.868 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.001 local terms energy: -93.125119 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -299.790381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.790381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.795736 (E_RNA) where: Base-Base interactions energy: -208.299 where: short stacking energy: -89.162 Base-Backbone interact. energy: -0.239 local terms energy: -91.257356 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -28.595 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -298.143344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.143344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.393477 (E_RNA) where: Base-Base interactions energy: -207.884 where: short stacking energy: -91.389 Base-Backbone interact. energy: -0.007 local terms energy: -90.502388 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -290.855883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.855883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.066116 (E_RNA) where: Base-Base interactions energy: -201.984 where: short stacking energy: -86.359 Base-Backbone interact. energy: 1.033 local terms energy: -90.114465 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -22.817 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: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -290.151586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.151586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.219639 (E_RNA) where: Base-Base interactions energy: -203.415 where: short stacking energy: -89.616 Base-Backbone interact. energy: -0.344 local terms energy: -86.459975 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -27.242 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: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -285.529010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.529010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.781525 (E_RNA) where: Base-Base interactions energy: -194.578 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.096 local terms energy: -91.108269 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -283.445043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.445043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.644734 (E_RNA) where: Base-Base interactions energy: -195.012 where: short stacking energy: -82.747 Base-Backbone interact. energy: -0.002 local terms energy: -88.631123 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -25.706 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -276.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.021062 (E_RNA) where: Base-Base interactions energy: -183.041 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.111 local terms energy: -92.869108 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -267.946573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.946573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.552477 (E_RNA) where: Base-Base interactions energy: -185.149 where: short stacking energy: -73.448 Base-Backbone interact. energy: -0.019 local terms energy: -83.383757 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -17.104 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -24.030 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: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -264.848459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.848459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.857897 (E_RNA) where: Base-Base interactions energy: -180.794 where: short stacking energy: -75.742 Base-Backbone interact. energy: -0.383 local terms energy: -83.680679 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -20.740 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: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -299.544615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.544615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.639533 (E_RNA) where: Base-Base interactions energy: -214.864 where: short stacking energy: -84.752 Base-Backbone interact. energy: -0.088 local terms energy: -84.687358 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -26.890 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: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -301.692984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.692984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.692984 (E_RNA) where: Base-Base interactions energy: -208.807 where: short stacking energy: -84.037 Base-Backbone interact. energy: -0.002 local terms energy: -92.884823 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -12.253 tors. eta vs tors. theta energy: -22.755 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -295.138526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.138526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.227108 (E_RNA) where: Base-Base interactions energy: -202.008 where: short stacking energy: -83.838 Base-Backbone interact. energy: -0.437 local terms energy: -92.781378 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -288.045597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.045597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.106607 (E_RNA) where: Base-Base interactions energy: -196.953 where: short stacking energy: -86.691 Base-Backbone interact. energy: -0.001 local terms energy: -91.152187 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -24.723 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -284.345316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.345316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.702886 (E_RNA) where: Base-Base interactions energy: -197.353 where: short stacking energy: -86.587 Base-Backbone interact. energy: -0.047 local terms energy: -87.303010 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -284.304459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.304459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.536317 (E_RNA) where: Base-Base interactions energy: -201.318 where: short stacking energy: -86.745 Base-Backbone interact. energy: -0.017 local terms energy: -83.201339 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -9.115 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -26.884 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: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -273.436945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.436945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.540851 (E_RNA) where: Base-Base interactions energy: -194.108 where: short stacking energy: -83.242 Base-Backbone interact. energy: -0.001 local terms energy: -79.432403 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -9.992 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -276.439672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.439672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.677263 (E_RNA) where: Base-Base interactions energy: -188.806 where: short stacking energy: -84.711 Base-Backbone interact. energy: -0.105 local terms energy: -87.765735 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -25.955 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: 428 Temperature: 1.300000 Total energy: -278.499273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.499273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.713487 (E_RNA) where: Base-Base interactions energy: -199.001 where: short stacking energy: -89.198 Base-Backbone interact. energy: -0.355 local terms energy: -79.356992 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -7.970 tors. eta vs tors. theta energy: -26.447 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -259.504746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.504746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.777465 (E_RNA) where: Base-Base interactions energy: -178.553 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.881 local terms energy: -80.343847 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -23.092 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: 429 Temperature: 0.900000 Total energy: -307.461450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.461450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.648153 (E_RNA) where: Base-Base interactions energy: -208.865 where: short stacking energy: -94.363 Base-Backbone interact. energy: -0.002 local terms energy: -98.780563 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -26.382 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: 429 Temperature: 0.950000 Total energy: -303.053288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.053288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.238907 (E_RNA) where: Base-Base interactions energy: -207.861 where: short stacking energy: -92.319 Base-Backbone interact. energy: -0.001 local terms energy: -95.376951 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -26.131 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -294.759967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.759967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.861160 (E_RNA) where: Base-Base interactions energy: -204.292 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.155 local terms energy: -90.413374 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -25.500 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: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -288.794346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.794346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.841996 (E_RNA) where: Base-Base interactions energy: -198.715 where: short stacking energy: -83.058 Base-Backbone interact. energy: -0.145 local terms energy: -89.982566 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -28.599 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: 429 Temperature: 1.100000 Total energy: -287.671705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.671705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.765697 (E_RNA) where: Base-Base interactions energy: -203.559 where: short stacking energy: -88.867 Base-Backbone interact. energy: -0.007 local terms energy: -84.199605 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -26.183 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -279.554983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.554983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.792907 (E_RNA) where: Base-Base interactions energy: -187.053 where: short stacking energy: -79.189 Base-Backbone interact. energy: -0.010 local terms energy: -92.730344 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -25.331 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -272.946628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.946628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.112533 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -81.061 Base-Backbone interact. energy: -0.001 local terms energy: -81.269657 where: bonds (distance) C4'-P energy: -12.954 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -19.745 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -270.558676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.558676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.570573 (E_RNA) where: Base-Base interactions energy: -189.261 where: short stacking energy: -76.647 Base-Backbone interact. energy: -0.325 local terms energy: -80.984789 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -23.134 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -257.481862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.481862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.769452 (E_RNA) where: Base-Base interactions energy: -180.207 where: short stacking energy: -73.383 Base-Backbone interact. energy: -0.002 local terms energy: -77.560802 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -1.037 tors. eta vs tors. theta energy: -28.629 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -262.604913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.604913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.186894 (E_RNA) where: Base-Base interactions energy: -180.513 where: short stacking energy: -75.897 Base-Backbone interact. energy: -0.002 local terms energy: -82.671744 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -303.273087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.273087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.450333 (E_RNA) where: Base-Base interactions energy: -211.732 where: short stacking energy: -92.004 Base-Backbone interact. energy: -0.020 local terms energy: -91.698635 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -301.930684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.930684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.979208 (E_RNA) where: Base-Base interactions energy: -209.224 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.018 local terms energy: -92.737150 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -26.191 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -295.576397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.576397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.644814 (E_RNA) where: Base-Base interactions energy: -205.850 where: short stacking energy: -88.179 Base-Backbone interact. energy: -0.364 local terms energy: -89.430610 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -7.624 tors. eta vs tors. theta energy: -28.679 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: 430 Temperature: 1.050000 Total energy: -295.405112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.405112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.524758 (E_RNA) where: Base-Base interactions energy: -206.923 where: short stacking energy: -90.335 Base-Backbone interact. energy: -0.113 local terms energy: -88.488293 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -292.431329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.431329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.560158 (E_RNA) where: Base-Base interactions energy: -203.025 where: short stacking energy: -87.841 Base-Backbone interact. energy: -0.099 local terms energy: -89.436523 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -26.080 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -285.108647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.108647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.333235 (E_RNA) where: Base-Base interactions energy: -194.959 where: short stacking energy: -84.529 Base-Backbone interact. energy: -0.008 local terms energy: -90.366663 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -26.859 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: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -284.758925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.758925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.821837 (E_RNA) where: Base-Base interactions energy: -193.509 where: short stacking energy: -85.943 Base-Backbone interact. energy: -0.577 local terms energy: -90.735634 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -23.302 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -273.424935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.424935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.611519 (E_RNA) where: Base-Base interactions energy: -195.170 where: short stacking energy: -85.387 Base-Backbone interact. energy: -0.124 local terms energy: -78.317613 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -27.787 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: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -273.405177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.405177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.853469 (E_RNA) where: Base-Base interactions energy: -188.457 where: short stacking energy: -85.594 Base-Backbone interact. energy: -0.002 local terms energy: -85.394366 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -257.463650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.463650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.761787 (E_RNA) where: Base-Base interactions energy: -178.996 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.005 local terms energy: -78.761320 where: bonds (distance) C4'-P energy: -9.324 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -15.594 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -23.667 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -302.711905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.711905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.795666 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -86.624 Base-Backbone interact. energy: 0.495 local terms energy: -93.700136 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -27.821 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: 6 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -301.786802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.786802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.912818 (E_RNA) where: Base-Base interactions energy: -200.953 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.077 local terms energy: -100.883537 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -27.623 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: 431 Temperature: 1.000000 Total energy: -296.831942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.831942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.893178 (E_RNA) where: Base-Base interactions energy: -208.180 where: short stacking energy: -91.020 Base-Backbone interact. energy: -0.403 local terms energy: -88.310154 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -25.995 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: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -287.938233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.938233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.017537 (E_RNA) where: Base-Base interactions energy: -197.054 where: short stacking energy: -84.243 Base-Backbone interact. energy: 0.749 local terms energy: -91.712487 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -22.706 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: 431 Temperature: 1.100000 Total energy: -291.669319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.669319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.803523 (E_RNA) where: Base-Base interactions energy: -200.569 where: short stacking energy: -85.068 Base-Backbone interact. energy: -0.004 local terms energy: -91.230457 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -281.361807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.361807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.455671 (E_RNA) where: Base-Base interactions energy: -192.554 where: short stacking energy: -81.117 Base-Backbone interact. energy: -0.279 local terms energy: -88.621918 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -26.608 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: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -283.880124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.880124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.084018 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -86.145 Base-Backbone interact. energy: 2.013 local terms energy: -86.758572 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -23.481 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -265.393124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.393124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.056328 (E_RNA) where: Base-Base interactions energy: -186.586 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.040 local terms energy: -79.429944 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -7.595 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -271.003956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.003956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.162862 (E_RNA) where: Base-Base interactions energy: -183.885 where: short stacking energy: -76.372 Base-Backbone interact. energy: -0.000 local terms energy: -87.277555 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -26.314 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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -262.942395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.942395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.190304 (E_RNA) where: Base-Base interactions energy: -175.336 where: short stacking energy: -72.087 Base-Backbone interact. energy: 2.141 local terms energy: -89.994529 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -306.702480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.702480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.761453 (E_RNA) where: Base-Base interactions energy: -210.942 where: short stacking energy: -91.547 Base-Backbone interact. energy: -0.019 local terms energy: -95.800571 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -29.060 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -298.751319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.751319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.860675 (E_RNA) where: Base-Base interactions energy: -199.980 where: short stacking energy: -85.145 Base-Backbone interact. energy: 0.115 local terms energy: -98.995417 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -26.403 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: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -290.569150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.569150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.826462 (E_RNA) where: Base-Base interactions energy: -198.600 where: short stacking energy: -84.070 Base-Backbone interact. energy: -0.012 local terms energy: -92.215259 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -25.584 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: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -285.779097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.779097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.843614 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -84.791 Base-Backbone interact. energy: -0.310 local terms energy: -83.648708 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -26.687 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: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -288.434970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.434970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.614135 (E_RNA) where: Base-Base interactions energy: -205.496 where: short stacking energy: -89.434 Base-Backbone interact. energy: 2.203 local terms energy: -85.320911 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -12.301 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -26.403 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -281.825327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.825327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.091472 (E_RNA) where: Base-Base interactions energy: -193.056 where: short stacking energy: -83.561 Base-Backbone interact. energy: -0.075 local terms energy: -88.960257 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -283.754773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.754773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.096271 (E_RNA) where: Base-Base interactions energy: -195.527 where: short stacking energy: -88.245 Base-Backbone interact. energy: -0.003 local terms energy: -88.566377 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -274.989233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.989233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.486245 (E_RNA) where: Base-Base interactions energy: -191.201 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.287 local terms energy: -83.998355 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -6.563 tors. eta vs tors. theta energy: -25.897 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: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -267.458691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.458691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.710816 (E_RNA) where: Base-Base interactions energy: -177.560 where: short stacking energy: -77.065 Base-Backbone interact. energy: -0.002 local terms energy: -90.149527 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -23.095 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -260.093805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.093805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.345855 (E_RNA) where: Base-Base interactions energy: -184.318 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.002 local terms energy: -76.026180 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -10.023 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -304.202359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.202359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.315523 (E_RNA) where: Base-Base interactions energy: -210.909 where: short stacking energy: -91.114 Base-Backbone interact. energy: -0.002 local terms energy: -93.405283 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -298.007277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.007277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.031644 (E_RNA) where: Base-Base interactions energy: -206.831 where: short stacking energy: -88.241 Base-Backbone interact. energy: -0.211 local terms energy: -90.990480 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -27.179 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: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -299.281124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.281124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.720087 (E_RNA) where: Base-Base interactions energy: -203.391 where: short stacking energy: -88.619 Base-Backbone interact. energy: -0.016 local terms energy: -96.313277 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -293.621328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.621328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.830612 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -86.527 Base-Backbone interact. energy: -0.003 local terms energy: -89.961410 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -289.342512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.342512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.617352 (E_RNA) where: Base-Base interactions energy: -195.204 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.093 local terms energy: -94.319941 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -27.144 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -289.367505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.367505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.434393 (E_RNA) where: Base-Base interactions energy: -203.306 where: short stacking energy: -89.337 Base-Backbone interact. energy: -0.170 local terms energy: -85.958144 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.456 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -29.120 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -275.083332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.083332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.404758 (E_RNA) where: Base-Base interactions energy: -193.406 where: short stacking energy: -85.635 Base-Backbone interact. energy: -0.035 local terms energy: -81.964041 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -26.022 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -275.468190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.468190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.612505 (E_RNA) where: Base-Base interactions energy: -181.813 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.411 local terms energy: -93.387659 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -24.692 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -272.662600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.662600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.690344 (E_RNA) where: Base-Base interactions energy: -180.928 where: short stacking energy: -76.645 Base-Backbone interact. energy: -0.101 local terms energy: -91.661541 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -26.436 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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -264.538065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.538065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.703526 (E_RNA) where: Base-Base interactions energy: -182.012 where: short stacking energy: -76.216 Base-Backbone interact. energy: -0.592 local terms energy: -82.098772 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: -25.624 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: 10 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -303.570711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.570711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.730293 (E_RNA) where: Base-Base interactions energy: -204.281 where: short stacking energy: -86.858 Base-Backbone interact. energy: -0.043 local terms energy: -99.405814 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -25.494 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: 6 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -295.593402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.593402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.718798 (E_RNA) where: Base-Base interactions energy: -201.788 where: short stacking energy: -92.726 Base-Backbone interact. energy: -0.084 local terms energy: -93.846421 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -28.769 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -291.092054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.092054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.345649 (E_RNA) where: Base-Base interactions energy: -199.950 where: short stacking energy: -87.785 Base-Backbone interact. energy: -0.000 local terms energy: -91.395777 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -291.523521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.523521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.724918 (E_RNA) where: Base-Base interactions energy: -197.016 where: short stacking energy: -88.346 Base-Backbone interact. energy: -0.002 local terms energy: -94.707081 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -25.952 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: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -292.090892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.090892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.160849 (E_RNA) where: Base-Base interactions energy: -205.746 where: short stacking energy: -89.616 Base-Backbone interact. energy: -0.093 local terms energy: -86.322076 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -28.067 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: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -285.517079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.517079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.607606 (E_RNA) where: Base-Base interactions energy: -199.275 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.009 local terms energy: -86.323922 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -275.938472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.938472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.977107 (E_RNA) where: Base-Base interactions energy: -189.674 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.112 local terms energy: -86.191533 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -8.755 tors. eta vs tors. theta energy: -25.054 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -272.085156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.085156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.413197 (E_RNA) where: Base-Base interactions energy: -182.794 where: short stacking energy: -75.290 Base-Backbone interact. energy: -0.239 local terms energy: -89.379620 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -274.205229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.205229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.312559 (E_RNA) where: Base-Base interactions energy: -190.337 where: short stacking energy: -77.936 Base-Backbone interact. energy: -0.223 local terms energy: -83.753364 where: bonds (distance) C4'-P energy: -13.017 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -25.903 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -247.758439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.758439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.863325 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -71.939 Base-Backbone interact. energy: -0.089 local terms energy: -78.124158 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -10.902 flat angles P-C4'-P energy: -6.450 tors. eta vs tors. theta energy: -24.134 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: 10 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -306.592496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.592496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.615154 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.285 local terms energy: -101.035168 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -28.004 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: 6 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -299.582924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.582924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.729541 (E_RNA) where: Base-Base interactions energy: -197.634 where: short stacking energy: -86.450 Base-Backbone interact. energy: -0.190 local terms energy: -101.905300 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -27.989 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: 7 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -299.278160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.278160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.555766 (E_RNA) where: Base-Base interactions energy: -199.528 where: short stacking energy: -86.129 Base-Backbone interact. energy: -0.128 local terms energy: -99.899771 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -26.759 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: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -290.964191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.964191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.177230 (E_RNA) where: Base-Base interactions energy: -201.875 where: short stacking energy: -85.357 Base-Backbone interact. energy: -0.098 local terms energy: -89.203977 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -25.455 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -288.376198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.376198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.406590 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -80.508 Base-Backbone interact. energy: -0.294 local terms energy: -93.061392 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -283.451714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.451714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.874920 (E_RNA) where: Base-Base interactions energy: -190.032 where: short stacking energy: -82.546 Base-Backbone interact. energy: -0.007 local terms energy: -93.835525 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -286.197893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.197893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.263733 (E_RNA) where: Base-Base interactions energy: -194.582 where: short stacking energy: -83.511 Base-Backbone interact. energy: -0.066 local terms energy: -91.615501 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -273.170543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.170543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.252511 (E_RNA) where: Base-Base interactions energy: -182.283 where: short stacking energy: -79.672 Base-Backbone interact. energy: -0.000 local terms energy: -90.969254 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -12.565 tors. eta vs tors. theta energy: -27.602 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: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -272.985145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.985145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.149447 (E_RNA) where: Base-Base interactions energy: -191.576 where: short stacking energy: -85.175 Base-Backbone interact. energy: 0.773 local terms energy: -82.347163 where: bonds (distance) C4'-P energy: -9.312 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -27.231 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: 435 Temperature: 1.350000 Total energy: -257.213843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.213843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.387380 (E_RNA) where: Base-Base interactions energy: -177.570 where: short stacking energy: -67.997 Base-Backbone interact. energy: -0.023 local terms energy: -79.794167 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -10.976 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -304.413338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.413338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.592982 (E_RNA) where: Base-Base interactions energy: -205.429 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.001 local terms energy: -99.163544 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -28.337 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: 10 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -300.791782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.791782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.816202 (E_RNA) where: Base-Base interactions energy: -207.656 where: short stacking energy: -88.595 Base-Backbone interact. energy: -0.052 local terms energy: -93.108955 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -26.957 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: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -288.895244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.895244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.169194 (E_RNA) where: Base-Base interactions energy: -201.997 where: short stacking energy: -85.985 Base-Backbone interact. energy: -0.019 local terms energy: -87.153499 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -22.709 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: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -288.919584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.919584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.926285 (E_RNA) where: Base-Base interactions energy: -204.251 where: short stacking energy: -83.988 Base-Backbone interact. energy: -0.831 local terms energy: -83.844837 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -23.803 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -285.630353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.630353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.894015 (E_RNA) where: Base-Base interactions energy: -199.744 where: short stacking energy: -89.867 Base-Backbone interact. energy: -0.030 local terms energy: -86.119463 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -28.012 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -287.294270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.294270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.502765 (E_RNA) where: Base-Base interactions energy: -199.890 where: short stacking energy: -89.137 Base-Backbone interact. energy: -0.000 local terms energy: -87.612504 where: bonds (distance) C4'-P energy: -15.931 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -7.105 tors. eta vs tors. theta energy: -28.516 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -283.431939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.431939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.537920 (E_RNA) where: Base-Base interactions energy: -193.174 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.009 local terms energy: -90.355672 where: bonds (distance) C4'-P energy: -13.521 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -27.838 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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -267.748477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.748477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.023034 (E_RNA) where: Base-Base interactions energy: -183.519 where: short stacking energy: -75.944 Base-Backbone interact. energy: -0.719 local terms energy: -83.785728 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -9.116 tors. eta vs tors. theta energy: -24.391 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: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -271.469163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.469163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.531220 (E_RNA) where: Base-Base interactions energy: -186.907 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.601 local terms energy: -84.023450 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -247.426444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.426444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.909098 (E_RNA) where: Base-Base interactions energy: -174.763 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.083 local terms energy: -73.063014 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -12.389 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -300.012436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.012436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.111297 (E_RNA) where: Base-Base interactions energy: -207.373 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.002 local terms energy: -92.736465 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -28.308 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -297.898283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.898283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.986746 (E_RNA) where: Base-Base interactions energy: -206.471 where: short stacking energy: -89.614 Base-Backbone interact. energy: -0.021 local terms energy: -91.494785 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -26.003 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: 437 Temperature: 1.000000 Total energy: -299.443552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.443552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.483626 (E_RNA) where: Base-Base interactions energy: -210.664 where: short stacking energy: -87.431 Base-Backbone interact. energy: -0.117 local terms energy: -88.701955 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -26.123 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: 437 Temperature: 1.050000 Total energy: -292.994145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.994145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.077009 (E_RNA) where: Base-Base interactions energy: -201.754 where: short stacking energy: -88.191 Base-Backbone interact. energy: -0.098 local terms energy: -91.225481 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -28.933 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -283.564544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.564544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.672094 (E_RNA) where: Base-Base interactions energy: -201.221 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.776 local terms energy: -81.675387 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -25.027 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: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -278.598804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.598804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.761666 (E_RNA) where: Base-Base interactions energy: -192.629 where: short stacking energy: -81.508 Base-Backbone interact. energy: -0.043 local terms energy: -86.089519 where: bonds (distance) C4'-P energy: -14.552 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -24.881 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -275.352335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.352335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.784126 (E_RNA) where: Base-Base interactions energy: -190.613 where: short stacking energy: -87.127 Base-Backbone interact. energy: 0.046 local terms energy: -85.217269 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -28.558 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: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -289.873821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.873821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.998606 (E_RNA) where: Base-Base interactions energy: -200.271 where: short stacking energy: -85.400 Base-Backbone interact. energy: 0.321 local terms energy: -90.048667 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -25.015 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -264.996067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.996067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.210366 (E_RNA) where: Base-Base interactions energy: -182.825 where: short stacking energy: -80.068 Base-Backbone interact. energy: -0.072 local terms energy: -82.314129 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -246.383370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.383370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.000654 (E_RNA) where: Base-Base interactions energy: -170.549 where: short stacking energy: -67.696 Base-Backbone interact. energy: -0.065 local terms energy: -76.386653 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -302.985007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.985007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.116907 (E_RNA) where: Base-Base interactions energy: -211.522 where: short stacking energy: -91.104 Base-Backbone interact. energy: -0.004 local terms energy: -91.591152 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -27.918 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: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -302.481571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.481571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.508108 (E_RNA) where: Base-Base interactions energy: -206.779 where: short stacking energy: -87.650 Base-Backbone interact. energy: 0.435 local terms energy: -96.164404 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -26.913 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: 3 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -296.236522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.236522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.448594 (E_RNA) where: Base-Base interactions energy: -205.548 where: short stacking energy: -91.548 Base-Backbone interact. energy: -0.003 local terms energy: -90.897362 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -286.469165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.469165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.886093 (E_RNA) where: Base-Base interactions energy: -193.811 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.251 local terms energy: -92.823317 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -26.754 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: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -294.218284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.218284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.439675 (E_RNA) where: Base-Base interactions energy: -199.781 where: short stacking energy: -83.863 Base-Backbone interact. energy: -0.043 local terms energy: -94.615972 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -24.469 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -278.097710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.097710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.243869 (E_RNA) where: Base-Base interactions energy: -197.616 where: short stacking energy: -81.097 Base-Backbone interact. energy: 2.357 local terms energy: -82.984386 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -20.056 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: -24.425 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: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -280.876018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.876018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.932623 (E_RNA) where: Base-Base interactions energy: -196.442 where: short stacking energy: -80.879 Base-Backbone interact. energy: -0.018 local terms energy: -84.471951 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -17.450 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -24.946 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: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -275.186719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.186719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.920221 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -82.690 Base-Backbone interact. energy: -0.063 local terms energy: -94.580128 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -268.367517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.367517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.550122 (E_RNA) where: Base-Base interactions energy: -193.044 where: short stacking energy: -83.716 Base-Backbone interact. energy: -0.096 local terms energy: -75.409250 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -6.462 tors. eta vs tors. theta energy: -26.246 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -245.287592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.287592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.068829 (E_RNA) where: Base-Base interactions energy: -175.720 where: short stacking energy: -78.759 Base-Backbone interact. energy: 0.362 local terms energy: -70.711086 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -7.745 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -22.625 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -304.302476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.302476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332210 (E_RNA) where: Base-Base interactions energy: -208.503 where: short stacking energy: -87.217 Base-Backbone interact. energy: -0.454 local terms energy: -95.375540 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -25.848 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: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -302.817168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.817168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.945116 (E_RNA) where: Base-Base interactions energy: -208.943 where: short stacking energy: -93.309 Base-Backbone interact. energy: -0.869 local terms energy: -93.132612 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -297.840392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.840392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.002450 (E_RNA) where: Base-Base interactions energy: -203.715 where: short stacking energy: -92.423 Base-Backbone interact. energy: -0.018 local terms energy: -94.269791 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -289.128389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.128389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.247222 (E_RNA) where: Base-Base interactions energy: -196.727 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.020 local terms energy: -92.499782 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -24.310 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: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -294.957800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.957800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.285994 (E_RNA) where: Base-Base interactions energy: -197.099 where: short stacking energy: -85.607 Base-Backbone interact. energy: -0.071 local terms energy: -98.115828 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.939 tors. eta vs tors. theta energy: -25.494 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: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -281.035087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.035087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.315694 (E_RNA) where: Base-Base interactions energy: -199.442 where: short stacking energy: -85.814 Base-Backbone interact. energy: -0.001 local terms energy: -81.872996 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -23.680 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -277.831753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.831753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.227965 (E_RNA) where: Base-Base interactions energy: -188.358 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.295 local terms energy: -89.574604 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -24.598 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -275.950123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.950123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.956232 (E_RNA) where: Base-Base interactions energy: -192.707 where: short stacking energy: -81.800 Base-Backbone interact. energy: -0.057 local terms energy: -83.191601 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -26.836 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: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -262.778944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.778944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.906043 (E_RNA) where: Base-Base interactions energy: -194.691 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.097 local terms energy: -68.118107 where: bonds (distance) C4'-P energy: -1.173 bonds (distance) P-C4' energy: -12.693 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -21.571 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: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -261.252337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.252337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.632996 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -76.254 Base-Backbone interact. energy: -0.044 local terms energy: -73.127391 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -299.825239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.825239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.935165 (E_RNA) where: Base-Base interactions energy: -209.299 where: short stacking energy: -85.286 Base-Backbone interact. energy: -0.103 local terms energy: -90.532504 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -23.030 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: 9 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -299.407274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.407274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.467070 (E_RNA) where: Base-Base interactions energy: -203.355 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.428 local terms energy: -95.683521 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -26.569 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: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -294.688268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.688268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.283465 (E_RNA) where: Base-Base interactions energy: -199.984 where: short stacking energy: -82.175 Base-Backbone interact. energy: -0.097 local terms energy: -95.202582 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -27.035 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: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -294.598980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.598980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.744283 (E_RNA) where: Base-Base interactions energy: -201.592 where: short stacking energy: -82.311 Base-Backbone interact. energy: -0.177 local terms energy: -92.974911 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -26.071 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: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -285.945984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.945984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.081314 (E_RNA) where: Base-Base interactions energy: -196.935 where: short stacking energy: -83.218 Base-Backbone interact. energy: -0.123 local terms energy: -89.023251 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -25.343 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -276.688139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.688139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.883225 (E_RNA) where: Base-Base interactions energy: -195.875 where: short stacking energy: -81.610 Base-Backbone interact. energy: -0.017 local terms energy: -80.991124 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -26.231 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -271.051442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.051442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.248003 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -74.744 Base-Backbone interact. energy: -0.011 local terms energy: -80.980036 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -12.652 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -22.908 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: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -274.894511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.894511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.254712 (E_RNA) where: Base-Base interactions energy: -190.850 where: short stacking energy: -83.111 Base-Backbone interact. energy: 1.212 local terms energy: -85.617601 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -273.347454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.347454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.774573 (E_RNA) where: Base-Base interactions energy: -188.454 where: short stacking energy: -81.714 Base-Backbone interact. energy: -0.134 local terms energy: -85.186433 where: bonds (distance) C4'-P energy: -14.908 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -259.590856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.590856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.879607 (E_RNA) where: Base-Base interactions energy: -182.598 where: short stacking energy: -77.980 Base-Backbone interact. energy: -0.123 local terms energy: -77.157796 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -23.324 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -296.500637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.500637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.525820 (E_RNA) where: Base-Base interactions energy: -203.834 where: short stacking energy: -87.289 Base-Backbone interact. energy: -0.648 local terms energy: -92.043225 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -26.395 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: 441 Temperature: 0.950000 Total energy: -298.046188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.046188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.291340 (E_RNA) where: Base-Base interactions energy: -201.889 where: short stacking energy: -88.152 Base-Backbone interact. energy: -0.000 local terms energy: -96.401855 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -293.860625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.860625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.965642 (E_RNA) where: Base-Base interactions energy: -204.536 where: short stacking energy: -84.748 Base-Backbone interact. energy: -0.003 local terms energy: -89.426611 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -28.088 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: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -289.502954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.502954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.583849 (E_RNA) where: Base-Base interactions energy: -201.116 where: short stacking energy: -85.848 Base-Backbone interact. energy: -0.080 local terms energy: -88.388328 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -25.464 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: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -281.003696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.003696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.072319 (E_RNA) where: Base-Base interactions energy: -191.544 where: short stacking energy: -79.543 Base-Backbone interact. energy: -0.016 local terms energy: -89.512487 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -23.938 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: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -283.562509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.562509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.675178 (E_RNA) where: Base-Base interactions energy: -194.271 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.002 local terms energy: -89.402026 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -26.376 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: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -275.782146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.782146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.884477 (E_RNA) where: Base-Base interactions energy: -194.706 where: short stacking energy: -84.385 Base-Backbone interact. energy: -0.003 local terms energy: -81.175357 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -24.074 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: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -280.193523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.193523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.412436 (E_RNA) where: Base-Base interactions energy: -188.257 where: short stacking energy: -84.152 Base-Backbone interact. energy: -1.031 local terms energy: -91.124784 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -26.639 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: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -260.336267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.336267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.621787 (E_RNA) where: Base-Base interactions energy: -170.498 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.399 local terms energy: -89.724698 where: bonds (distance) C4'-P energy: -11.890 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -26.665 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: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -254.501055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.501055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.951979 (E_RNA) where: Base-Base interactions energy: -175.565 where: short stacking energy: -76.440 Base-Backbone interact. energy: -0.134 local terms energy: -79.252584 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -13.795 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -25.184 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -304.315139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.315139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.393921 (E_RNA) where: Base-Base interactions energy: -207.542 where: short stacking energy: -84.334 Base-Backbone interact. energy: -0.593 local terms energy: -96.259073 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -28.865 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -301.371975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.371975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.518857 (E_RNA) where: Base-Base interactions energy: -211.322 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.122 local terms energy: -90.074828 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -26.656 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: 7 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -295.740331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.740331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.794535 (E_RNA) where: Base-Base interactions energy: -201.990 where: short stacking energy: -89.571 Base-Backbone interact. energy: -0.001 local terms energy: -93.803713 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -27.688 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: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -290.413253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.413253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.456536 (E_RNA) where: Base-Base interactions energy: -202.699 where: short stacking energy: -87.566 Base-Backbone interact. energy: -0.029 local terms energy: -87.728922 where: bonds (distance) C4'-P energy: -18.051 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -283.944745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.944745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.144860 (E_RNA) where: Base-Base interactions energy: -198.983 where: short stacking energy: -82.906 Base-Backbone interact. energy: -0.008 local terms energy: -85.154708 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -19.152 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -293.280902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.280902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.383166 (E_RNA) where: Base-Base interactions energy: -200.091 where: short stacking energy: -89.646 Base-Backbone interact. energy: 0.051 local terms energy: -93.342928 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -280.815557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.815557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.863002 (E_RNA) where: Base-Base interactions energy: -193.432 where: short stacking energy: -80.082 Base-Backbone interact. energy: 0.551 local terms energy: -87.982290 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -23.022 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: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -268.928967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.928967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.320686 (E_RNA) where: Base-Base interactions energy: -180.390 where: short stacking energy: -74.345 Base-Backbone interact. energy: -0.404 local terms energy: -88.527443 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -24.614 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: 9, replica: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -267.732683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.732683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.874236 (E_RNA) where: Base-Base interactions energy: -194.116 where: short stacking energy: -84.033 Base-Backbone interact. energy: -0.580 local terms energy: -73.178913 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -11.918 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -22.540 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -258.790382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.790382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.083469 (E_RNA) where: Base-Base interactions energy: -179.775 where: short stacking energy: -73.742 Base-Backbone interact. energy: -0.101 local terms energy: -79.207831 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -11.473 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -24.663 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: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -300.939057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.939057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.268206 (E_RNA) where: Base-Base interactions energy: -208.351 where: short stacking energy: -91.121 Base-Backbone interact. energy: -0.166 local terms energy: -92.750568 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -28.243 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -302.224076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.224076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.455186 (E_RNA) where: Base-Base interactions energy: -208.219 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.004 local terms energy: -94.232556 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -28.897 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: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -296.477878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.477878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.822994 (E_RNA) where: Base-Base interactions energy: -204.688 where: short stacking energy: -90.014 Base-Backbone interact. energy: -0.019 local terms energy: -92.116192 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -288.914500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.914500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.233897 (E_RNA) where: Base-Base interactions energy: -196.702 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.003 local terms energy: -92.528331 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -5.840 tors. eta vs tors. theta energy: -27.438 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: 443 Temperature: 1.100000 Total energy: -290.320582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.320582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.589017 (E_RNA) where: Base-Base interactions energy: -200.798 where: short stacking energy: -87.121 Base-Backbone interact. energy: -0.158 local terms energy: -89.633209 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -23.211 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: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -285.181272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.181272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.347314 (E_RNA) where: Base-Base interactions energy: -197.297 where: short stacking energy: -85.229 Base-Backbone interact. energy: -0.757 local terms energy: -87.294006 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -24.029 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: 443 Temperature: 1.200000 Total energy: -278.544149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.544149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.712419 (E_RNA) where: Base-Base interactions energy: -187.539 where: short stacking energy: -78.366 Base-Backbone interact. energy: -0.290 local terms energy: -90.883722 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -275.092478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.092478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.132770 (E_RNA) where: Base-Base interactions energy: -199.792 where: short stacking energy: -87.629 Base-Backbone interact. energy: 1.503 local terms energy: -76.843095 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -25.044 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -273.775130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.775130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.038907 (E_RNA) where: Base-Base interactions energy: -181.426 where: short stacking energy: -73.356 Base-Backbone interact. energy: -1.269 local terms energy: -91.343999 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -24.017 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -247.540750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.540750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.235633 (E_RNA) where: Base-Base interactions energy: -172.000 where: short stacking energy: -67.293 Base-Backbone interact. energy: 0.231 local terms energy: -76.466378 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -17.517 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -300.418589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.418589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.530626 (E_RNA) where: Base-Base interactions energy: -212.118 where: short stacking energy: -91.498 Base-Backbone interact. energy: -0.097 local terms energy: -88.315249 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -294.257081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.257081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.397296 (E_RNA) where: Base-Base interactions energy: -201.412 where: short stacking energy: -87.291 Base-Backbone interact. energy: -0.314 local terms energy: -92.671106 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -26.624 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -296.278878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.278878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.492747 (E_RNA) where: Base-Base interactions energy: -206.295 where: short stacking energy: -95.055 Base-Backbone interact. energy: -0.253 local terms energy: -89.945170 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -18.826 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -291.976936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.976936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.087824 (E_RNA) where: Base-Base interactions energy: -200.248 where: short stacking energy: -86.016 Base-Backbone interact. energy: -0.000 local terms energy: -91.839943 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -12.209 tors. eta vs tors. theta energy: -27.389 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -290.511488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.511488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.734522 (E_RNA) where: Base-Base interactions energy: -199.351 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.364 local terms energy: -91.019654 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -282.885424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.885424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.922041 (E_RNA) where: Base-Base interactions energy: -194.121 where: short stacking energy: -83.782 Base-Backbone interact. energy: -0.003 local terms energy: -88.797430 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -25.689 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -285.181524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.181524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.270363 (E_RNA) where: Base-Base interactions energy: -197.080 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.145 local terms energy: -88.045221 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -7.382 tors. eta vs tors. theta energy: -27.656 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: 444 Temperature: 1.250000 Total energy: -283.250757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.250757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.357214 (E_RNA) where: Base-Base interactions energy: -198.373 where: short stacking energy: -81.072 Base-Backbone interact. energy: -0.194 local terms energy: -84.789893 where: bonds (distance) C4'-P energy: -12.769 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -26.686 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -247.513697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.513697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.131930 (E_RNA) where: Base-Base interactions energy: -172.267 where: short stacking energy: -77.539 Base-Backbone interact. energy: -0.024 local terms energy: -75.841665 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -262.120756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.120756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.676309 (E_RNA) where: Base-Base interactions energy: -179.368 where: short stacking energy: -79.988 Base-Backbone interact. energy: -0.001 local terms energy: -83.306617 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -5.713 tors. eta vs tors. theta energy: -26.398 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -303.185850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.185850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.311398 (E_RNA) where: Base-Base interactions energy: -212.723 where: short stacking energy: -87.463 Base-Backbone interact. energy: 0.050 local terms energy: -90.638288 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -294.007729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.007729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.068052 (E_RNA) where: Base-Base interactions energy: -195.972 where: short stacking energy: -84.961 Base-Backbone interact. energy: -0.003 local terms energy: -98.093060 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -26.178 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: 3 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -292.152224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.152224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.245676 (E_RNA) where: Base-Base interactions energy: -200.273 where: short stacking energy: -86.777 Base-Backbone interact. energy: -0.173 local terms energy: -91.799700 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -28.633 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: 6 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -299.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.166366 (E_RNA) where: Base-Base interactions energy: -201.186 where: short stacking energy: -84.376 Base-Backbone interact. energy: -0.191 local terms energy: -97.788748 where: bonds (distance) C4'-P energy: -18.908 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.994 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -285.434792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.434792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.501515 (E_RNA) where: Base-Base interactions energy: -201.409 where: short stacking energy: -84.115 Base-Backbone interact. energy: -0.017 local terms energy: -84.075496 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -25.677 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: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -278.616276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.616276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.826054 (E_RNA) where: Base-Base interactions energy: -193.258 where: short stacking energy: -85.057 Base-Backbone interact. energy: -0.366 local terms energy: -85.201802 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -23.591 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: 10 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -281.605169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.605169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.887459 (E_RNA) where: Base-Base interactions energy: -190.053 where: short stacking energy: -83.617 Base-Backbone interact. energy: -0.201 local terms energy: -91.632967 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -26.733 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: 445 Temperature: 1.250000 Total energy: -272.753313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.974869 (E_RNA) where: Base-Base interactions energy: -188.595 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.027 local terms energy: -84.353034 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -18.413 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -27.845 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -267.913727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.913727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.129202 (E_RNA) where: Base-Base interactions energy: -185.664 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.058 local terms energy: -82.407478 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -25.940 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: 445 Temperature: 1.350000 Total energy: -206.968679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.968679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.895542 (E_RNA) where: Base-Base interactions energy: -134.993 where: short stacking energy: -62.418 Base-Backbone interact. energy: 0.374 local terms energy: -76.276363 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 3.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -300.765724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.765724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.860393 (E_RNA) where: Base-Base interactions energy: -205.080 where: short stacking energy: -82.264 Base-Backbone interact. energy: 0.772 local terms energy: -96.552342 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -24.093 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -295.172575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.172575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.437283 (E_RNA) where: Base-Base interactions energy: -205.318 where: short stacking energy: -86.144 Base-Backbone interact. energy: -0.001 local terms energy: -90.118725 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -26.147 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: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -297.396392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.396392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.498884 (E_RNA) where: Base-Base interactions energy: -208.069 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.101 local terms energy: -89.328647 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -25.667 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: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -293.550071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.550071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.640806 (E_RNA) where: Base-Base interactions energy: -199.009 where: short stacking energy: -83.679 Base-Backbone interact. energy: -0.086 local terms energy: -94.545946 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -25.424 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: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -280.483042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.483042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.702261 (E_RNA) where: Base-Base interactions energy: -193.061 where: short stacking energy: -82.827 Base-Backbone interact. energy: -0.038 local terms energy: -87.602866 where: bonds (distance) C4'-P energy: -16.942 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -26.328 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: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -282.106197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.106197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.152815 (E_RNA) where: Base-Base interactions energy: -195.313 where: short stacking energy: -84.820 Base-Backbone interact. energy: -0.165 local terms energy: -86.674309 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -27.167 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: 446 Temperature: 1.200000 Total energy: -275.648565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.648565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.871415 (E_RNA) where: Base-Base interactions energy: -185.563 where: short stacking energy: -75.126 Base-Backbone interact. energy: -0.001 local terms energy: -90.307765 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -276.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.356665 (E_RNA) where: Base-Base interactions energy: -199.716 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.004 local terms energy: -76.635917 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -10.899 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -274.139481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.139481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.270592 (E_RNA) where: Base-Base interactions energy: -199.185 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.587 local terms energy: -74.497992 where: bonds (distance) C4'-P energy: -8.814 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -230.133507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.133507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.283014 (E_RNA) where: Base-Base interactions energy: -158.711 where: short stacking energy: -66.073 Base-Backbone interact. energy: 0.959 local terms energy: -73.531955 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 1.150 (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: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -304.459900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.459900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.728119 (E_RNA) where: Base-Base interactions energy: -205.647 where: short stacking energy: -91.951 Base-Backbone interact. energy: -0.120 local terms energy: -98.960776 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -301.461665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.461665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.533604 (E_RNA) where: Base-Base interactions energy: -202.647 where: short stacking energy: -89.172 Base-Backbone interact. energy: -0.042 local terms energy: -98.844961 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -14.825 tors. eta vs tors. theta energy: -27.191 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: 6 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -296.796553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.796553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.862455 (E_RNA) where: Base-Base interactions energy: -201.953 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.078 local terms energy: -94.831923 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -27.622 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -285.397602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.397602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.642710 (E_RNA) where: Base-Base interactions energy: -194.531 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.090 local terms energy: -91.021585 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -277.710740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.710740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.881886 (E_RNA) where: Base-Base interactions energy: -199.564 where: short stacking energy: -85.705 Base-Backbone interact. energy: -0.003 local terms energy: -78.314791 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -26.890 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: 447 Temperature: 1.150000 Total energy: -278.473905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.473905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.707680 (E_RNA) where: Base-Base interactions energy: -185.517 where: short stacking energy: -79.026 Base-Backbone interact. energy: -0.021 local terms energy: -93.169874 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -26.332 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -272.791459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.791459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.230928 (E_RNA) where: Base-Base interactions energy: -191.127 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.510 local terms energy: -81.594131 where: bonds (distance) C4'-P energy: -11.964 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -9.573 tors. eta vs tors. theta energy: -23.232 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -269.859343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.859343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.136812 (E_RNA) where: Base-Base interactions energy: -190.484 where: short stacking energy: -85.040 Base-Backbone interact. energy: 0.485 local terms energy: -80.137988 where: bonds (distance) C4'-P energy: -11.385 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -25.823 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -273.964071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.964071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.039915 (E_RNA) where: Base-Base interactions energy: -185.871 where: short stacking energy: -79.422 Base-Backbone interact. energy: 0.238 local terms energy: -88.406288 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -219.768958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.768958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.282898 (E_RNA) where: Base-Base interactions energy: -148.524 where: short stacking energy: -69.500 Base-Backbone interact. energy: 0.939 local terms energy: -75.697329 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 3.514 (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: 448 Temperature: 0.900000 Total energy: -300.979189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.979189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.104125 (E_RNA) where: Base-Base interactions energy: -204.347 where: short stacking energy: -87.572 Base-Backbone interact. energy: -0.002 local terms energy: -96.755084 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -27.033 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -299.047119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.047119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.075407 (E_RNA) where: Base-Base interactions energy: -206.549 where: short stacking energy: -88.116 Base-Backbone interact. energy: -0.063 local terms energy: -92.462732 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -18.847 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -25.025 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -295.593480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.593480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.844165 (E_RNA) where: Base-Base interactions energy: -199.434 where: short stacking energy: -85.835 Base-Backbone interact. energy: -1.079 local terms energy: -95.331080 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -301.349665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.349665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.460009 (E_RNA) where: Base-Base interactions energy: -211.360 where: short stacking energy: -91.033 Base-Backbone interact. energy: -0.438 local terms energy: -89.661645 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -26.811 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -286.686569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.686569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.924730 (E_RNA) where: Base-Base interactions energy: -194.177 where: short stacking energy: -78.096 Base-Backbone interact. energy: -0.099 local terms energy: -92.649119 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -27.457 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: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -284.798551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.798551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.882607 (E_RNA) where: Base-Base interactions energy: -196.650 where: short stacking energy: -85.379 Base-Backbone interact. energy: -0.001 local terms energy: -88.231813 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -26.355 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: 448 Temperature: 1.200000 Total energy: -281.428290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.428290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.462460 (E_RNA) where: Base-Base interactions energy: -196.235 where: short stacking energy: -84.274 Base-Backbone interact. energy: -0.405 local terms energy: -84.822603 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -27.614 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: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -270.787714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.787714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.945934 (E_RNA) where: Base-Base interactions energy: -194.782 where: short stacking energy: -80.800 Base-Backbone interact. energy: -0.012 local terms energy: -76.151506 where: bonds (distance) C4'-P energy: -8.427 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -6.439 tors. eta vs tors. theta energy: -29.116 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: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -281.327854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.327854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.580543 (E_RNA) where: Base-Base interactions energy: -191.684 where: short stacking energy: -77.573 Base-Backbone interact. energy: -0.002 local terms energy: -89.894483 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -253.974538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.974538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.204764 (E_RNA) where: Base-Base interactions energy: -172.792 where: short stacking energy: -74.256 Base-Backbone interact. energy: -0.043 local terms energy: -82.369916 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -12.585 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -21.934 Dist. restrs. and SS energy: 1.230 (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: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -307.769380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.769380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.004629 (E_RNA) where: Base-Base interactions energy: -207.666 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.242 local terms energy: -100.096806 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -300.857289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.857289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.035512 (E_RNA) where: Base-Base interactions energy: -203.716 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.634 local terms energy: -96.685604 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -15.450 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -28.895 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: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -293.153185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.153185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.297379 (E_RNA) where: Base-Base interactions energy: -202.863 where: short stacking energy: -83.332 Base-Backbone interact. energy: 0.260 local terms energy: -90.694463 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -23.718 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: 4 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -293.659456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.659456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.980427 (E_RNA) where: Base-Base interactions energy: -195.642 where: short stacking energy: -81.172 Base-Backbone interact. energy: -0.692 local terms energy: -97.646842 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -28.184 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: 5, replica: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -294.783659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.783659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.836711 (E_RNA) where: Base-Base interactions energy: -208.781 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.027 local terms energy: -86.028496 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -25.153 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: 10 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -284.783001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.783001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.901091 (E_RNA) where: Base-Base interactions energy: -202.269 where: short stacking energy: -85.373 Base-Backbone interact. energy: -0.280 local terms energy: -82.352073 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -5.783 tors. eta vs tors. theta energy: -26.332 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: 449 Temperature: 1.200000 Total energy: -283.211358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.211358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.275783 (E_RNA) where: Base-Base interactions energy: -201.777 where: short stacking energy: -88.445 Base-Backbone interact. energy: 1.283 local terms energy: -82.781653 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -10.628 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -29.464 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: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -277.021325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.021325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.209847 (E_RNA) where: Base-Base interactions energy: -195.371 where: short stacking energy: -81.034 Base-Backbone interact. energy: -0.470 local terms energy: -81.368892 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -251.163488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.163488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.972870 (E_RNA) where: Base-Base interactions energy: -171.695 where: short stacking energy: -70.012 Base-Backbone interact. energy: -0.009 local terms energy: -80.268497 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -263.999889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.999889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.123589 (E_RNA) where: Base-Base interactions energy: -189.473 where: short stacking energy: -81.432 Base-Backbone interact. energy: -0.003 local terms energy: -74.648117 where: bonds (distance) C4'-P energy: -10.203 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -25.085 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: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -304.477173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.477173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.680470 (E_RNA) where: Base-Base interactions energy: -208.453 where: short stacking energy: -93.761 Base-Backbone interact. energy: -0.079 local terms energy: -96.148107 where: bonds (distance) C4'-P energy: -19.827 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -27.352 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: 9 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -296.644307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.644307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.667639 (E_RNA) where: Base-Base interactions energy: -200.744 where: short stacking energy: -87.280 Base-Backbone interact. energy: -0.064 local terms energy: -95.859807 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -25.698 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -294.305520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.305520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.669596 (E_RNA) where: Base-Base interactions energy: -201.350 where: short stacking energy: -81.310 Base-Backbone interact. energy: -0.051 local terms energy: -93.268570 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -13.705 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -29.912 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: 4 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -288.441051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.441051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.467499 (E_RNA) where: Base-Base interactions energy: -198.207 where: short stacking energy: -85.345 Base-Backbone interact. energy: -0.113 local terms energy: -90.147530 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -280.240485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.240485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.499083 (E_RNA) where: Base-Base interactions energy: -194.504 where: short stacking energy: -81.781 Base-Backbone interact. energy: -0.018 local terms energy: -85.976984 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -23.154 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -286.089365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.089365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.136074 (E_RNA) where: Base-Base interactions energy: -197.042 where: short stacking energy: -84.087 Base-Backbone interact. energy: -0.480 local terms energy: -88.613868 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -25.656 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -281.263254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.263254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.458531 (E_RNA) where: Base-Base interactions energy: -204.883 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.045 local terms energy: -76.529752 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -23.981 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: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -273.099523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.099523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.214243 (E_RNA) where: Base-Base interactions energy: -188.159 where: short stacking energy: -84.130 Base-Backbone interact. energy: -0.009 local terms energy: -85.046185 where: bonds (distance) C4'-P energy: -15.463 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -26.865 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: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -265.573472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.573472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.927112 (E_RNA) where: Base-Base interactions energy: -186.900 where: short stacking energy: -79.748 Base-Backbone interact. energy: -0.037 local terms energy: -78.989968 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -266.824329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.824329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.907824 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -79.763 Base-Backbone interact. energy: -0.147 local terms energy: -77.912831 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -14.260 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -26.374 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: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -300.701414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.701414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.720813 (E_RNA) where: Base-Base interactions energy: -207.189 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.709 local terms energy: -92.823433 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -26.725 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: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -297.158849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.158849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.314794 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -83.961 Base-Backbone interact. energy: -0.002 local terms energy: -96.339228 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -297.015477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.015477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.062635 (E_RNA) where: Base-Base interactions energy: -206.183 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.443 local terms energy: -90.435921 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -294.180820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.180820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.385834 (E_RNA) where: Base-Base interactions energy: -200.571 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.304 local terms energy: -93.511527 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -27.300 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: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -286.795090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.795090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.004063 (E_RNA) where: Base-Base interactions energy: -194.272 where: short stacking energy: -81.020 Base-Backbone interact. energy: -0.001 local terms energy: -92.731282 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -27.251 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: 8 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -280.706388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.706388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.071844 (E_RNA) where: Base-Base interactions energy: -194.539 where: short stacking energy: -81.243 Base-Backbone interact. energy: -0.019 local terms energy: -86.514546 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -28.380 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: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -280.440422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.440422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.510419 (E_RNA) where: Base-Base interactions energy: -196.745 where: short stacking energy: -78.899 Base-Backbone interact. energy: -0.185 local terms energy: -83.580623 where: bonds (distance) C4'-P energy: -12.292 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -26.269 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: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -270.041854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.041854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.538918 (E_RNA) where: Base-Base interactions energy: -184.198 where: short stacking energy: -81.316 Base-Backbone interact. energy: -0.006 local terms energy: -86.334603 where: bonds (distance) C4'-P energy: -17.397 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -26.742 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: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -264.351850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.351850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.563964 (E_RNA) where: Base-Base interactions energy: -180.751 where: short stacking energy: -75.815 Base-Backbone interact. energy: -0.590 local terms energy: -83.222750 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -19.270 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -266.655818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.655818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.140812 (E_RNA) where: Base-Base interactions energy: -187.891 where: short stacking energy: -77.134 Base-Backbone interact. energy: 0.168 local terms energy: -79.417701 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -23.439 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: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -301.439962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.439962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.684809 (E_RNA) where: Base-Base interactions energy: -205.667 where: short stacking energy: -92.586 Base-Backbone interact. energy: -0.827 local terms energy: -95.190028 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -27.141 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: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -301.289738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.289738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.583022 (E_RNA) where: Base-Base interactions energy: -202.863 where: short stacking energy: -85.141 Base-Backbone interact. energy: -0.437 local terms energy: -98.283308 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -298.683971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.683971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.793551 (E_RNA) where: Base-Base interactions energy: -200.184 where: short stacking energy: -87.058 Base-Backbone interact. energy: -0.964 local terms energy: -97.645589 where: bonds (distance) C4'-P energy: -18.390 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -291.489697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.489697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.493309 (E_RNA) where: Base-Base interactions energy: -203.243 where: short stacking energy: -88.450 Base-Backbone interact. energy: 0.189 local terms energy: -88.439376 where: bonds (distance) C4'-P energy: -17.765 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -27.964 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: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -288.954701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.954701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.290359 (E_RNA) where: Base-Base interactions energy: -194.253 where: short stacking energy: -83.123 Base-Backbone interact. energy: -0.133 local terms energy: -94.904742 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -28.347 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: 8 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -287.996524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.996524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.181941 (E_RNA) where: Base-Base interactions energy: -208.565 where: short stacking energy: -83.151 Base-Backbone interact. energy: -0.002 local terms energy: -79.615100 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -11.999 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -282.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.318978 (E_RNA) where: Base-Base interactions energy: -193.349 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.135 local terms energy: -89.835240 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -26.463 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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -273.578859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.578859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.722722 (E_RNA) where: Base-Base interactions energy: -186.793 where: short stacking energy: -75.323 Base-Backbone interact. energy: -0.120 local terms energy: -86.809633 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -26.315 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: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -272.137490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.137490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.567779 (E_RNA) where: Base-Base interactions energy: -186.006 where: short stacking energy: -74.920 Base-Backbone interact. energy: -0.042 local terms energy: -86.519005 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -23.836 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -247.758263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.758263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.741894 (E_RNA) where: Base-Base interactions energy: -176.041 where: short stacking energy: -74.040 Base-Backbone interact. energy: -0.119 local terms energy: -72.582141 where: bonds (distance) C4'-P energy: -4.501 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -21.075 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -301.931052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.931052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.106020 (E_RNA) where: Base-Base interactions energy: -211.454 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.005 local terms energy: -90.647283 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -300.488056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.488056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.490567 (E_RNA) where: Base-Base interactions energy: -208.389 where: short stacking energy: -80.887 Base-Backbone interact. energy: -0.007 local terms energy: -92.094720 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -25.680 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: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -295.070781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.070781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.111611 (E_RNA) where: Base-Base interactions energy: -198.344 where: short stacking energy: -87.658 Base-Backbone interact. energy: -0.008 local terms energy: -96.759556 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -25.032 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: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -290.426861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.426861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.643390 (E_RNA) where: Base-Base interactions energy: -199.112 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.083 local terms energy: -91.447810 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -26.685 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: 453 Temperature: 1.100000 Total energy: -282.602164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.602164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.754891 (E_RNA) where: Base-Base interactions energy: -198.235 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.002 local terms energy: -84.518156 where: bonds (distance) C4'-P energy: -10.406 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -26.635 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: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -283.285236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.285236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.400228 (E_RNA) where: Base-Base interactions energy: -193.931 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.012 local terms energy: -89.457182 where: bonds (distance) C4'-P energy: -13.621 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -11.132 tors. eta vs tors. theta energy: -26.163 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: 8 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -283.432693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.432693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.541217 (E_RNA) where: Base-Base interactions energy: -193.497 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.048 local terms energy: -89.996496 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -21.726 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: 8, replica: 6 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -275.934421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.934421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.032167 (E_RNA) where: Base-Base interactions energy: -191.148 where: short stacking energy: -86.740 Base-Backbone interact. energy: -0.006 local terms energy: -84.878228 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -263.934809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.934809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.103850 (E_RNA) where: Base-Base interactions energy: -179.880 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.704 local terms energy: -83.519749 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -8.829 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -26.953 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: 453 Temperature: 1.350000 Total energy: -235.869502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.869502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.112642 (E_RNA) where: Base-Base interactions energy: -161.686 where: short stacking energy: -65.379 Base-Backbone interact. energy: 0.354 local terms energy: -74.780558 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -14.742 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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -296.468826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.468826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.481483 (E_RNA) where: Base-Base interactions energy: -203.344 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.765 local terms energy: -92.371902 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -26.739 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: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -300.603069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.603069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.774755 (E_RNA) where: Base-Base interactions energy: -211.357 where: short stacking energy: -90.515 Base-Backbone interact. energy: -0.311 local terms energy: -89.106880 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -28.434 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -302.606207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.606207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.644264 (E_RNA) where: Base-Base interactions energy: -209.194 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.001 local terms energy: -93.449514 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -29.210 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: 10 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -291.283384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.283384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.303667 (E_RNA) where: Base-Base interactions energy: -202.858 where: short stacking energy: -89.072 Base-Backbone interact. energy: -0.089 local terms energy: -88.357310 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -27.338 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: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -286.387016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.387016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.553815 (E_RNA) where: Base-Base interactions energy: -195.798 where: short stacking energy: -81.276 Base-Backbone interact. energy: -0.012 local terms energy: -90.744463 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -24.678 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: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -276.256112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.256112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.594036 (E_RNA) where: Base-Base interactions energy: -187.933 where: short stacking energy: -79.838 Base-Backbone interact. energy: -0.004 local terms energy: -88.656978 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -25.358 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -277.142811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.142811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.211989 (E_RNA) where: Base-Base interactions energy: -193.404 where: short stacking energy: -82.174 Base-Backbone interact. energy: -0.105 local terms energy: -83.702413 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -24.901 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: 454 Temperature: 1.250000 Total energy: -284.260811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.260811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.294881 (E_RNA) where: Base-Base interactions energy: -199.516 where: short stacking energy: -83.834 Base-Backbone interact. energy: -0.489 local terms energy: -84.289992 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -27.147 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: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -257.509285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.509285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.716023 (E_RNA) where: Base-Base interactions energy: -176.379 where: short stacking energy: -71.788 Base-Backbone interact. energy: -0.021 local terms energy: -81.315833 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -22.960 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: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -256.535863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.535863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.618208 (E_RNA) where: Base-Base interactions energy: -177.412 where: short stacking energy: -71.186 Base-Backbone interact. energy: -0.029 local terms energy: -79.177951 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -298.853633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.853633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.937046 (E_RNA) where: Base-Base interactions energy: -200.524 where: short stacking energy: -80.394 Base-Backbone interact. energy: -0.212 local terms energy: -98.201083 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -299.634482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.634482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.709960 (E_RNA) where: Base-Base interactions energy: -207.991 where: short stacking energy: -89.563 Base-Backbone interact. energy: -0.498 local terms energy: -91.221534 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -27.102 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: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -295.363439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.363439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.403248 (E_RNA) where: Base-Base interactions energy: -194.002 where: short stacking energy: -81.954 Base-Backbone interact. energy: 0.515 local terms energy: -101.916114 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -25.875 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: 455 Temperature: 1.050000 Total energy: -291.992260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.992260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.321415 (E_RNA) where: Base-Base interactions energy: -196.689 where: short stacking energy: -88.935 Base-Backbone interact. energy: -0.218 local terms energy: -95.414381 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -289.526681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.526681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.917408 (E_RNA) where: Base-Base interactions energy: -200.843 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.097 local terms energy: -88.977297 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -283.341129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.341129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.572729 (E_RNA) where: Base-Base interactions energy: -197.846 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.148 local terms energy: -85.578837 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -26.277 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: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -280.281529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.281529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.704648 (E_RNA) where: Base-Base interactions energy: -194.026 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.587 local terms energy: -86.092055 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -25.072 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: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -288.640188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.640188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.745153 (E_RNA) where: Base-Base interactions energy: -196.170 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.705 local terms energy: -91.870660 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -27.283 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: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -270.568970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.568970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.088064 (E_RNA) where: Base-Base interactions energy: -186.047 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.097 local terms energy: -84.943981 where: bonds (distance) C4'-P energy: -12.846 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -17.357 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -264.602315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.602315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.773271 (E_RNA) where: Base-Base interactions energy: -185.411 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.101 local terms energy: -79.261899 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -22.784 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -303.927315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.927315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.020307 (E_RNA) where: Base-Base interactions energy: -213.823 where: short stacking energy: -92.342 Base-Backbone interact. energy: -0.159 local terms energy: -90.038241 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -26.650 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -295.829686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.829686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.062851 (E_RNA) where: Base-Base interactions energy: -198.457 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.100 local terms energy: -97.505706 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -25.742 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: 1 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -296.375209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.375209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.780865 (E_RNA) where: Base-Base interactions energy: -201.068 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.132 local terms energy: -95.580922 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -295.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.548370 (E_RNA) where: Base-Base interactions energy: -208.844 where: short stacking energy: -92.182 Base-Backbone interact. energy: 2.877 local terms energy: -89.581950 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -25.981 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -286.023305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.023305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.385137 (E_RNA) where: Base-Base interactions energy: -197.576 where: short stacking energy: -84.320 Base-Backbone interact. energy: -0.002 local terms energy: -88.807269 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -27.311 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: 10 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -276.475613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.475613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.680370 (E_RNA) where: Base-Base interactions energy: -192.993 where: short stacking energy: -78.417 Base-Backbone interact. energy: -0.001 local terms energy: -83.685727 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -279.011909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.011909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.140101 (E_RNA) where: Base-Base interactions energy: -194.832 where: short stacking energy: -83.514 Base-Backbone interact. energy: 0.809 local terms energy: -85.117220 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -22.378 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -271.261484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.261484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.469825 (E_RNA) where: Base-Base interactions energy: -187.005 where: short stacking energy: -75.888 Base-Backbone interact. energy: -0.128 local terms energy: -84.336351 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -268.030221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.030221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.535342 (E_RNA) where: Base-Base interactions energy: -186.042 where: short stacking energy: -83.746 Base-Backbone interact. energy: -0.321 local terms energy: -82.172730 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -26.473 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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -271.069605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.069605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.127227 (E_RNA) where: Base-Base interactions energy: -192.232 where: short stacking energy: -78.771 Base-Backbone interact. energy: 0.123 local terms energy: -79.017931 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -10.859 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -22.806 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: 457 Temperature: 0.900000 Total energy: -300.826376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.826376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.997783 (E_RNA) where: Base-Base interactions energy: -205.420 where: short stacking energy: -89.678 Base-Backbone interact. energy: -0.316 local terms energy: -95.261219 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -26.278 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -305.162336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.162336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.263755 (E_RNA) where: Base-Base interactions energy: -208.383 where: short stacking energy: -89.616 Base-Backbone interact. energy: -0.006 local terms energy: -96.874385 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -25.818 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: 457 Temperature: 1.000000 Total energy: -284.306014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.306014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.457295 (E_RNA) where: Base-Base interactions energy: -196.846 where: short stacking energy: -81.651 Base-Backbone interact. energy: 0.714 local terms energy: -88.324909 where: bonds (distance) C4'-P energy: -17.649 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -292.451264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.451264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.508968 (E_RNA) where: Base-Base interactions energy: -202.594 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.372 local terms energy: -89.543438 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -286.122362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.122362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.197361 (E_RNA) where: Base-Base interactions energy: -194.368 where: short stacking energy: -85.919 Base-Backbone interact. energy: 0.435 local terms energy: -92.263803 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -279.104289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.104289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.112581 (E_RNA) where: Base-Base interactions energy: -195.436 where: short stacking energy: -89.399 Base-Backbone interact. energy: 0.178 local terms energy: -83.853642 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -13.556 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -23.599 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: 10 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -284.518643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.518643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.821353 (E_RNA) where: Base-Base interactions energy: -203.907 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.103 local terms energy: -80.811807 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -12.567 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -27.019 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: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -274.106295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.106295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.207494 (E_RNA) where: Base-Base interactions energy: -189.816 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.030 local terms energy: -84.361468 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -18.471 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -24.055 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: 8 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -266.464729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.464729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.577578 (E_RNA) where: Base-Base interactions energy: -181.876 where: short stacking energy: -76.210 Base-Backbone interact. energy: 0.409 local terms energy: -85.111201 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -24.891 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: 2 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -256.014726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.014726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.288641 (E_RNA) where: Base-Base interactions energy: -180.006 where: short stacking energy: -72.746 Base-Backbone interact. energy: -0.863 local terms energy: -75.418892 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -23.152 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: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -300.804983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.804983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.829290 (E_RNA) where: Base-Base interactions energy: -208.040 where: short stacking energy: -89.605 Base-Backbone interact. energy: -0.035 local terms energy: -92.754674 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -10.912 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -301.101389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.101389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.374551 (E_RNA) where: Base-Base interactions energy: -211.892 where: short stacking energy: -85.792 Base-Backbone interact. energy: -0.376 local terms energy: -89.106574 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -24.406 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: 6 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -292.550074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.550074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.676439 (E_RNA) where: Base-Base interactions energy: -199.748 where: short stacking energy: -90.553 Base-Backbone interact. energy: -0.001 local terms energy: -92.927656 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -26.727 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: 4, replica: 1 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -287.803797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.803797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.960001 (E_RNA) where: Base-Base interactions energy: -196.961 where: short stacking energy: -85.891 Base-Backbone interact. energy: -0.112 local terms energy: -90.887337 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -24.586 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: 458 Temperature: 1.100000 Total energy: -285.483514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.483514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.603457 (E_RNA) where: Base-Base interactions energy: -199.123 where: short stacking energy: -87.466 Base-Backbone interact. energy: -0.003 local terms energy: -86.477862 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -24.883 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: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -283.821954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.821954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.888335 (E_RNA) where: Base-Base interactions energy: -198.619 where: short stacking energy: -88.746 Base-Backbone interact. energy: 0.221 local terms energy: -85.489681 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -17.025 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -281.465379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.465379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.002691 (E_RNA) where: Base-Base interactions energy: -195.601 where: short stacking energy: -86.628 Base-Backbone interact. energy: 0.109 local terms energy: -86.510621 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -25.313 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: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -273.516321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.516321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.894051 (E_RNA) where: Base-Base interactions energy: -184.853 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.095 local terms energy: -88.946110 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -270.336065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.336065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.686335 (E_RNA) where: Base-Base interactions energy: -189.799 where: short stacking energy: -80.859 Base-Backbone interact. energy: -0.964 local terms energy: -79.922981 where: bonds (distance) C4'-P energy: -9.393 bonds (distance) P-C4' energy: -11.893 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -26.266 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: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -252.235656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.235656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.342390 (E_RNA) where: Base-Base interactions energy: -170.604 where: short stacking energy: -71.540 Base-Backbone interact. energy: 0.560 local terms energy: -82.298426 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -23.585 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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -298.835091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.835091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.899803 (E_RNA) where: Base-Base interactions energy: -204.877 where: short stacking energy: -88.244 Base-Backbone interact. energy: -0.001 local terms energy: -94.022135 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -24.301 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -293.096166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.096166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.507628 (E_RNA) where: Base-Base interactions energy: -203.227 where: short stacking energy: -86.979 Base-Backbone interact. energy: 0.475 local terms energy: -90.755860 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -25.464 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: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -296.782027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.782027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.929824 (E_RNA) where: Base-Base interactions energy: -202.699 where: short stacking energy: -88.324 Base-Backbone interact. energy: -0.610 local terms energy: -93.620463 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -294.869002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.869002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.959993 (E_RNA) where: Base-Base interactions energy: -201.472 where: short stacking energy: -89.321 Base-Backbone interact. energy: -0.101 local terms energy: -93.386538 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -27.357 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: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -291.841822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.841822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.983617 (E_RNA) where: Base-Base interactions energy: -202.511 where: short stacking energy: -86.628 Base-Backbone interact. energy: -0.297 local terms energy: -89.175265 where: bonds (distance) C4'-P energy: -15.194 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -279.014368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.014368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.036316 (E_RNA) where: Base-Base interactions energy: -192.798 where: short stacking energy: -84.222 Base-Backbone interact. energy: 0.003 local terms energy: -86.240688 where: bonds (distance) C4'-P energy: -12.959 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -25.408 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: 459 Temperature: 1.200000 Total energy: -284.947054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.947054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.124978 (E_RNA) where: Base-Base interactions energy: -192.866 where: short stacking energy: -81.937 Base-Backbone interact. energy: -0.009 local terms energy: -92.250138 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -277.179618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.179618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.282157 (E_RNA) where: Base-Base interactions energy: -198.601 where: short stacking energy: -82.262 Base-Backbone interact. energy: 1.475 local terms energy: -80.155929 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -267.367375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.367375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.560299 (E_RNA) where: Base-Base interactions energy: -186.664 where: short stacking energy: -72.078 Base-Backbone interact. energy: -0.003 local terms energy: -80.893859 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -266.754156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.754156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.954727 (E_RNA) where: Base-Base interactions energy: -180.047 where: short stacking energy: -78.268 Base-Backbone interact. energy: -0.001 local terms energy: -86.906836 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -24.889 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -300.622298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.622298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.649932 (E_RNA) where: Base-Base interactions energy: -209.522 where: short stacking energy: -95.024 Base-Backbone interact. energy: -0.102 local terms energy: -91.026617 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -309.653807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.653807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.746431 (E_RNA) where: Base-Base interactions energy: -214.420 where: short stacking energy: -92.087 Base-Backbone interact. energy: -0.011 local terms energy: -95.315054 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -26.933 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: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -290.409896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.409896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.702200 (E_RNA) where: Base-Base interactions energy: -196.066 where: short stacking energy: -83.784 Base-Backbone interact. energy: -0.002 local terms energy: -94.634672 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -291.501542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.501542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.659241 (E_RNA) where: Base-Base interactions energy: -209.912 where: short stacking energy: -93.350 Base-Backbone interact. energy: -0.017 local terms energy: -81.730474 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -286.768700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.768700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.986932 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.002 local terms energy: -89.599269 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -26.782 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: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -277.331327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.331327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.352358 (E_RNA) where: Base-Base interactions energy: -191.816 where: short stacking energy: -79.675 Base-Backbone interact. energy: -0.156 local terms energy: -85.379788 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -25.733 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: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -280.177377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.177377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.319098 (E_RNA) where: Base-Base interactions energy: -195.632 where: short stacking energy: -84.428 Base-Backbone interact. energy: -0.092 local terms energy: -84.595191 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -264.655644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.655644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.091157 (E_RNA) where: Base-Base interactions energy: -185.613 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.472 local terms energy: -79.006269 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -271.023131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.023131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.365242 (E_RNA) where: Base-Base interactions energy: -186.437 where: short stacking energy: -83.480 Base-Backbone interact. energy: -0.691 local terms energy: -84.237464 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -265.981879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.981879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.573852 (E_RNA) where: Base-Base interactions energy: -182.761 where: short stacking energy: -76.701 Base-Backbone interact. energy: 0.069 local terms energy: -83.881785 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -24.567 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -307.284869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.284869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.395787 (E_RNA) where: Base-Base interactions energy: -201.540 where: short stacking energy: -89.904 Base-Backbone interact. energy: -0.120 local terms energy: -105.735470 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -28.823 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: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -294.429633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.429633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.802986 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -90.120 Base-Backbone interact. energy: -0.115 local terms energy: -94.562746 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -27.530 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -295.235312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.294971 (E_RNA) where: Base-Base interactions energy: -202.888 where: short stacking energy: -83.243 Base-Backbone interact. energy: -0.395 local terms energy: -92.011988 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -27.156 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: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -288.763296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.763296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.790077 (E_RNA) where: Base-Base interactions energy: -198.123 where: short stacking energy: -81.497 Base-Backbone interact. energy: 0.122 local terms energy: -90.788964 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -27.369 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: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -292.892968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.892968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.917384 (E_RNA) where: Base-Base interactions energy: -200.111 where: short stacking energy: -83.244 Base-Backbone interact. energy: -0.001 local terms energy: -92.804946 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -27.511 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: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -276.959476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.959476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.327371 (E_RNA) where: Base-Base interactions energy: -194.836 where: short stacking energy: -80.056 Base-Backbone interact. energy: -0.163 local terms energy: -82.328814 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -24.924 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: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -278.405074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.405074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.443323 (E_RNA) where: Base-Base interactions energy: -186.090 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.113 local terms energy: -92.240790 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -26.527 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: 7 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -267.948397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.948397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.018533 (E_RNA) where: Base-Base interactions energy: -180.823 where: short stacking energy: -75.151 Base-Backbone interact. energy: -0.002 local terms energy: -87.193371 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -26.771 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: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -277.705345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.705345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.050306 (E_RNA) where: Base-Base interactions energy: -190.217 where: short stacking energy: -81.706 Base-Backbone interact. energy: -0.116 local terms energy: -87.718177 where: bonds (distance) C4'-P energy: -10.055 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -26.634 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: 10, replica: 9 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -251.336384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.336384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.587091 (E_RNA) where: Base-Base interactions energy: -178.681 where: short stacking energy: -74.891 Base-Backbone interact. energy: -0.179 local terms energy: -72.726496 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -11.695 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -302.550832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.550832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.565074 (E_RNA) where: Base-Base interactions energy: -207.822 where: short stacking energy: -84.266 Base-Backbone interact. energy: -0.395 local terms energy: -94.348421 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -25.117 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: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -299.655282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.655282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.838817 (E_RNA) where: Base-Base interactions energy: -204.318 where: short stacking energy: -88.191 Base-Backbone interact. energy: -0.001 local terms energy: -95.519427 where: bonds (distance) C4'-P energy: -20.208 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -298.863232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.863232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.006820 (E_RNA) where: Base-Base interactions energy: -204.073 where: short stacking energy: -90.243 Base-Backbone interact. energy: -0.003 local terms energy: -94.930854 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -289.873126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.873126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.029119 (E_RNA) where: Base-Base interactions energy: -205.009 where: short stacking energy: -88.128 Base-Backbone interact. energy: -0.001 local terms energy: -85.018509 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -27.917 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -285.206859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.206859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.269193 (E_RNA) where: Base-Base interactions energy: -193.597 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.004 local terms energy: -91.667949 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -19.206 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -25.601 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -286.004115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.004115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.169134 (E_RNA) where: Base-Base interactions energy: -194.976 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.632 local terms energy: -90.561637 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -280.065788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.065788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.190543 (E_RNA) where: Base-Base interactions energy: -194.443 where: short stacking energy: -82.088 Base-Backbone interact. energy: -0.077 local terms energy: -85.671238 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -14.532 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -27.151 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -257.206181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.206181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.394175 (E_RNA) where: Base-Base interactions energy: -177.575 where: short stacking energy: -71.022 Base-Backbone interact. energy: -0.587 local terms energy: -79.231869 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -18.694 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: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -271.229900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.229900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.423259 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -80.174 Base-Backbone interact. energy: -0.002 local terms energy: -82.251569 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -266.489320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.489320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.930091 (E_RNA) where: Base-Base interactions energy: -185.920 where: short stacking energy: -84.491 Base-Backbone interact. energy: -0.006 local terms energy: -81.004447 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -25.558 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: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -304.267994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.267994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.291998 (E_RNA) where: Base-Base interactions energy: -206.626 where: short stacking energy: -89.770 Base-Backbone interact. energy: -0.003 local terms energy: -97.663564 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -25.530 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: 463 Temperature: 0.950000 Total energy: -298.657139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.657139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.761403 (E_RNA) where: Base-Base interactions energy: -201.954 where: short stacking energy: -87.724 Base-Backbone interact. energy: -0.093 local terms energy: -96.714646 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -28.293 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: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -297.941826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.941826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.965524 (E_RNA) where: Base-Base interactions energy: -202.963 where: short stacking energy: -81.845 Base-Backbone interact. energy: -0.005 local terms energy: -94.997133 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -24.938 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: 463 Temperature: 1.050000 Total energy: -290.376992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.376992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.430567 (E_RNA) where: Base-Base interactions energy: -200.302 where: short stacking energy: -83.810 Base-Backbone interact. energy: -0.001 local terms energy: -90.128135 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -26.424 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: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -284.014595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.014595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.328143 (E_RNA) where: Base-Base interactions energy: -198.294 where: short stacking energy: -82.336 Base-Backbone interact. energy: -0.054 local terms energy: -85.980450 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -26.902 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: 7 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -283.612016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.612016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.638882 (E_RNA) where: Base-Base interactions energy: -199.822 where: short stacking energy: -88.944 Base-Backbone interact. energy: -0.003 local terms energy: -83.813873 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -22.335 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: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -284.889131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.889131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.079650 (E_RNA) where: Base-Base interactions energy: -196.783 where: short stacking energy: -84.781 Base-Backbone interact. energy: -0.104 local terms energy: -88.192591 where: bonds (distance) C4'-P energy: -13.340 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -25.799 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: 9 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -278.702672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.702672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.717364 (E_RNA) where: Base-Base interactions energy: -195.659 where: short stacking energy: -81.448 Base-Backbone interact. energy: 1.323 local terms energy: -84.381583 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -23.613 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: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -263.164412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.164412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.844566 (E_RNA) where: Base-Base interactions energy: -175.967 where: short stacking energy: -70.464 Base-Backbone interact. energy: -0.090 local terms energy: -87.786980 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -23.790 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -266.028547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.028547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.356432 (E_RNA) where: Base-Base interactions energy: -184.976 where: short stacking energy: -77.540 Base-Backbone interact. energy: -0.010 local terms energy: -81.370533 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -304.689410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.689410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.873283 (E_RNA) where: Base-Base interactions energy: -214.681 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.643 local terms energy: -89.550064 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -28.130 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: 464 Temperature: 0.950000 Total energy: -298.612849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.612849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.938642 (E_RNA) where: Base-Base interactions energy: -200.002 where: short stacking energy: -87.386 Base-Backbone interact. energy: -0.003 local terms energy: -98.933595 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -296.763239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.763239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.855961 (E_RNA) where: Base-Base interactions energy: -199.757 where: short stacking energy: -89.333 Base-Backbone interact. energy: -0.993 local terms energy: -96.106000 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -296.545667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.545667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.841696 (E_RNA) where: Base-Base interactions energy: -201.487 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.365 local terms energy: -94.989138 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -25.821 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: 464 Temperature: 1.100000 Total energy: -288.857383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.857383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.070568 (E_RNA) where: Base-Base interactions energy: -198.231 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.029 local terms energy: -90.810337 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -26.952 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: 7 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -281.544036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.544036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.544036 (E_RNA) where: Base-Base interactions energy: -199.400 where: short stacking energy: -85.484 Base-Backbone interact. energy: -0.000 local terms energy: -82.143313 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -28.331 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: 464 Temperature: 1.200000 Total energy: -274.027733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.027733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.054337 (E_RNA) where: Base-Base interactions energy: -197.547 where: short stacking energy: -85.560 Base-Backbone interact. energy: 0.348 local terms energy: -76.855776 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -8.266 tors. eta vs tors. theta energy: -23.479 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: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -239.292060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.292060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.736745 (E_RNA) where: Base-Base interactions energy: -165.194 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.036 local terms energy: -74.506952 where: bonds (distance) C4'-P energy: -15.953 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -273.187175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.187175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.494921 (E_RNA) where: Base-Base interactions energy: -180.959 where: short stacking energy: -82.405 Base-Backbone interact. energy: -0.475 local terms energy: -92.061416 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -27.807 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -272.846293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.846293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.119675 (E_RNA) where: Base-Base interactions energy: -195.466 where: short stacking energy: -81.772 Base-Backbone interact. energy: 0.092 local terms energy: -77.745930 where: bonds (distance) C4'-P energy: -10.590 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -24.608 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: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -303.086214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.086214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.119152 (E_RNA) where: Base-Base interactions energy: -208.599 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.105 local terms energy: -94.415020 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -27.613 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -296.523633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.523633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.623959 (E_RNA) where: Base-Base interactions energy: -200.151 where: short stacking energy: -85.606 Base-Backbone interact. energy: -0.095 local terms energy: -96.377855 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -299.425792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.425792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.642048 (E_RNA) where: Base-Base interactions energy: -200.943 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.003 local terms energy: -98.696040 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -27.041 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -292.113092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.113092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.427362 (E_RNA) where: Base-Base interactions energy: -198.937 where: short stacking energy: -89.443 Base-Backbone interact. energy: -0.301 local terms energy: -93.189534 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -286.156547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.156547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.317589 (E_RNA) where: Base-Base interactions energy: -196.829 where: short stacking energy: -82.951 Base-Backbone interact. energy: -0.066 local terms energy: -89.422155 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -27.561 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: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -284.284039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.284039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.566038 (E_RNA) where: Base-Base interactions energy: -198.307 where: short stacking energy: -83.906 Base-Backbone interact. energy: 1.290 local terms energy: -87.548475 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -24.576 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: 7 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -274.713189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.713189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.779257 (E_RNA) where: Base-Base interactions energy: -190.589 where: short stacking energy: -83.129 Base-Backbone interact. energy: -0.086 local terms energy: -84.104202 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -26.712 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: 465 Temperature: 1.250000 Total energy: -280.166717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.166717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.171509 (E_RNA) where: Base-Base interactions energy: -192.147 where: short stacking energy: -79.830 Base-Backbone interact. energy: -0.106 local terms energy: -87.918286 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -24.795 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: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -261.376446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.376446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.745499 (E_RNA) where: Base-Base interactions energy: -187.039 where: short stacking energy: -78.556 Base-Backbone interact. energy: -0.054 local terms energy: -74.652118 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -10.289 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -22.129 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: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -261.594641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.594641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.920691 (E_RNA) where: Base-Base interactions energy: -183.512 where: short stacking energy: -79.687 Base-Backbone interact. energy: -0.003 local terms energy: -78.405620 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -8.178 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -307.941847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.941847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.123141 (E_RNA) where: Base-Base interactions energy: -213.352 where: short stacking energy: -87.755 Base-Backbone interact. energy: -0.001 local terms energy: -94.770091 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -27.519 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: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -299.995256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.995256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.056546 (E_RNA) where: Base-Base interactions energy: -204.097 where: short stacking energy: -84.767 Base-Backbone interact. energy: -0.000 local terms energy: -95.958965 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -25.295 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -295.731004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.731004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.773564 (E_RNA) where: Base-Base interactions energy: -205.473 where: short stacking energy: -90.248 Base-Backbone interact. energy: -0.055 local terms energy: -90.245545 where: bonds (distance) C4'-P energy: -16.834 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -28.451 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: 4, replica: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -288.230839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.230839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.346821 (E_RNA) where: Base-Base interactions energy: -196.948 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.001 local terms energy: -91.398171 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -27.297 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: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -281.308915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.308915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.472811 (E_RNA) where: Base-Base interactions energy: -188.618 where: short stacking energy: -79.746 Base-Backbone interact. energy: 1.200 local terms energy: -94.054639 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -278.680485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.680485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.764110 (E_RNA) where: Base-Base interactions energy: -196.210 where: short stacking energy: -84.685 Base-Backbone interact. energy: -0.807 local terms energy: -81.747402 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -27.873 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: 466 Temperature: 1.200000 Total energy: -278.402281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.402281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.586577 (E_RNA) where: Base-Base interactions energy: -191.552 where: short stacking energy: -85.518 Base-Backbone interact. energy: -0.004 local terms energy: -87.029965 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -281.952004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.952004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.045084 (E_RNA) where: Base-Base interactions energy: -191.893 where: short stacking energy: -80.672 Base-Backbone interact. energy: 0.575 local terms energy: -90.727377 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -272.557217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.557217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.652731 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.002 local terms energy: -87.453961 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -23.351 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -226.757682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.757682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.884247 (E_RNA) where: Base-Base interactions energy: -160.751 where: short stacking energy: -59.377 Base-Backbone interact. energy: -0.365 local terms energy: -70.768054 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 5.127 (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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -302.543463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.543463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.657006 (E_RNA) where: Base-Base interactions energy: -208.203 where: short stacking energy: -90.353 Base-Backbone interact. energy: -0.060 local terms energy: -94.394120 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -295.737179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.737179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.980418 (E_RNA) where: Base-Base interactions energy: -203.261 where: short stacking energy: -85.578 Base-Backbone interact. energy: -0.002 local terms energy: -92.717621 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -26.918 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: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -293.912151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.912151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.050879 (E_RNA) where: Base-Base interactions energy: -208.515 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.008 local terms energy: -85.527795 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -24.828 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -289.627240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.627240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.893522 (E_RNA) where: Base-Base interactions energy: -201.205 where: short stacking energy: -82.713 Base-Backbone interact. energy: -0.042 local terms energy: -88.646361 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -25.971 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -291.200112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.200112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.542703 (E_RNA) where: Base-Base interactions energy: -200.353 where: short stacking energy: -84.886 Base-Backbone interact. energy: -0.003 local terms energy: -91.186505 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -279.807399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.807399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.890222 (E_RNA) where: Base-Base interactions energy: -196.816 where: short stacking energy: -83.610 Base-Backbone interact. energy: -0.295 local terms energy: -82.779003 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -25.130 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: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -273.468174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.468174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.632611 (E_RNA) where: Base-Base interactions energy: -191.643 where: short stacking energy: -83.063 Base-Backbone interact. energy: -0.128 local terms energy: -81.862230 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -10.028 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -280.299955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.299955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.700857 (E_RNA) where: Base-Base interactions energy: -188.677 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.812 local terms energy: -91.211588 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -24.741 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -274.339565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.339565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.615079 (E_RNA) where: Base-Base interactions energy: -189.291 where: short stacking energy: -80.682 Base-Backbone interact. energy: -1.030 local terms energy: -84.294390 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -26.145 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: 8 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -250.666190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.666190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.743970 (E_RNA) where: Base-Base interactions energy: -174.028 where: short stacking energy: -73.721 Base-Backbone interact. energy: -0.334 local terms energy: -76.381032 where: bonds (distance) C4'-P energy: -7.561 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -25.640 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: 1, replica: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -303.359124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.359124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.697366 (E_RNA) where: Base-Base interactions energy: -205.145 where: short stacking energy: -91.986 Base-Backbone interact. energy: -0.272 local terms energy: -98.280141 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -28.398 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -292.909356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.909356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.049913 (E_RNA) where: Base-Base interactions energy: -198.031 where: short stacking energy: -90.291 Base-Backbone interact. energy: -0.405 local terms energy: -94.614349 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -28.402 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -296.040938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.040938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.300765 (E_RNA) where: Base-Base interactions energy: -199.562 where: short stacking energy: -91.289 Base-Backbone interact. energy: -0.034 local terms energy: -96.704401 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -28.398 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -287.141406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.141406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.232540 (E_RNA) where: Base-Base interactions energy: -200.966 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.027 local terms energy: -86.239703 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -8.978 tors. eta vs tors. theta energy: -25.931 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: 468 Temperature: 1.100000 Total energy: -292.842593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.842593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419607 (E_RNA) where: Base-Base interactions energy: -204.921 where: short stacking energy: -85.140 Base-Backbone interact. energy: -0.001 local terms energy: -88.497809 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -29.211 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: 6, replica: 10 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -282.702812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.702812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.751731 (E_RNA) where: Base-Base interactions energy: -202.605 where: short stacking energy: -88.017 Base-Backbone interact. energy: -0.016 local terms energy: -80.130178 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -13.829 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -25.003 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: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -275.817754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.817754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.852941 (E_RNA) where: Base-Base interactions energy: -194.426 where: short stacking energy: -83.163 Base-Backbone interact. energy: -0.713 local terms energy: -80.714136 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -10.773 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -23.032 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -279.961067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.961067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.401079 (E_RNA) where: Base-Base interactions energy: -194.532 where: short stacking energy: -84.814 Base-Backbone interact. energy: 0.143 local terms energy: -86.012613 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -14.314 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -26.151 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: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -278.389813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.389813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.639514 (E_RNA) where: Base-Base interactions energy: -193.746 where: short stacking energy: -82.053 Base-Backbone interact. energy: -0.052 local terms energy: -84.842052 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -17.202 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -23.888 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -268.389573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.389573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.701463 (E_RNA) where: Base-Base interactions energy: -188.430 where: short stacking energy: -83.382 Base-Backbone interact. energy: -0.067 local terms energy: -80.204787 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -27.096 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: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -303.127431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.127431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.226677 (E_RNA) where: Base-Base interactions energy: -206.843 where: short stacking energy: -88.535 Base-Backbone interact. energy: -0.643 local terms energy: -95.740491 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.350 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -299.687510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.687510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.955287 (E_RNA) where: Base-Base interactions energy: -200.287 where: short stacking energy: -89.320 Base-Backbone interact. energy: -0.004 local terms energy: -99.664943 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -21.033 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -25.909 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -301.919705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.919705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.933585 (E_RNA) where: Base-Base interactions energy: -202.283 where: short stacking energy: -89.473 Base-Backbone interact. energy: -0.099 local terms energy: -99.551503 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -28.305 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: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -295.170092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.170092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.306739 (E_RNA) where: Base-Base interactions energy: -199.363 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.125 local terms energy: -95.818525 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -26.087 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -287.456122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.456122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.506779 (E_RNA) where: Base-Base interactions energy: -198.931 where: short stacking energy: -90.302 Base-Backbone interact. energy: -0.223 local terms energy: -88.352608 where: bonds (distance) C4'-P energy: -11.186 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -28.220 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: 469 Temperature: 1.150000 Total energy: -281.292928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.292928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.394967 (E_RNA) where: Base-Base interactions energy: -197.791 where: short stacking energy: -84.091 Base-Backbone interact. energy: -0.232 local terms energy: -83.371965 where: bonds (distance) C4'-P energy: -11.544 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -26.668 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -280.406419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.406419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.557738 (E_RNA) where: Base-Base interactions energy: -191.293 where: short stacking energy: -79.922 Base-Backbone interact. energy: -0.099 local terms energy: -89.165112 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -16.705 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -25.884 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: 469 Temperature: 1.250000 Total energy: -278.099967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.099967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.751824 (E_RNA) where: Base-Base interactions energy: -189.806 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.121 local terms energy: -88.825042 where: bonds (distance) C4'-P energy: -13.195 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -275.377551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.377551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.572698 (E_RNA) where: Base-Base interactions energy: -193.627 where: short stacking energy: -84.743 Base-Backbone interact. energy: -0.102 local terms energy: -81.843822 where: bonds (distance) C4'-P energy: -8.778 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -27.723 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: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -263.882422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.882422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.405454 (E_RNA) where: Base-Base interactions energy: -182.446 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.171 local terms energy: -81.789226 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -11.838 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -25.978 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: 1, replica: 9 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -304.041550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.041550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.109710 (E_RNA) where: Base-Base interactions energy: -211.192 where: short stacking energy: -93.580 Base-Backbone interact. energy: -0.545 local terms energy: -92.373505 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -27.731 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: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -297.229835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.229835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.229835 (E_RNA) where: Base-Base interactions energy: -200.551 where: short stacking energy: -86.397 Base-Backbone interact. energy: -0.005 local terms energy: -96.674450 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -26.082 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: 470 Temperature: 1.000000 Total energy: -296.472551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.577980 (E_RNA) where: Base-Base interactions energy: -201.024 where: short stacking energy: -88.916 Base-Backbone interact. energy: -0.021 local terms energy: -95.532526 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -27.152 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: 470 Temperature: 1.050000 Total energy: -286.200371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.292765 (E_RNA) where: Base-Base interactions energy: -195.357 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.028 local terms energy: -90.907782 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -26.406 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: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -286.362460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.362460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.404216 (E_RNA) where: Base-Base interactions energy: -193.818 where: short stacking energy: -87.746 Base-Backbone interact. energy: -0.038 local terms energy: -92.548015 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -26.347 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: 5 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -284.467253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.467253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.643233 (E_RNA) where: Base-Base interactions energy: -194.740 where: short stacking energy: -78.997 Base-Backbone interact. energy: -0.008 local terms energy: -89.895739 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -25.347 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: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -273.140538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.140538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.230450 (E_RNA) where: Base-Base interactions energy: -185.432 where: short stacking energy: -78.873 Base-Backbone interact. energy: -0.102 local terms energy: -87.696441 where: bonds (distance) C4'-P energy: -17.091 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -264.236991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.236991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.855559 (E_RNA) where: Base-Base interactions energy: -180.118 where: short stacking energy: -80.908 Base-Backbone interact. energy: -0.005 local terms energy: -84.732365 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -266.781795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.781795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.066466 (E_RNA) where: Base-Base interactions energy: -182.957 where: short stacking energy: -75.304 Base-Backbone interact. energy: -0.117 local terms energy: -83.992595 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -26.300 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: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -260.785198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.785198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.891907 (E_RNA) where: Base-Base interactions energy: -176.878 where: short stacking energy: -71.107 Base-Backbone interact. energy: -0.223 local terms energy: -83.790641 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -21.569 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: 9 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -301.398702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.398702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.542021 (E_RNA) where: Base-Base interactions energy: -207.033 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.002 local terms energy: -94.507586 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -27.760 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: 471 Temperature: 0.950000 Total energy: -297.638813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.638813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.947393 (E_RNA) where: Base-Base interactions energy: -205.522 where: short stacking energy: -89.286 Base-Backbone interact. energy: -0.002 local terms energy: -92.423908 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -298.738006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.738006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.743937 (E_RNA) where: Base-Base interactions energy: -203.634 where: short stacking energy: -85.500 Base-Backbone interact. energy: -0.097 local terms energy: -95.013208 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -22.563 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -295.898343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.898343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.041235 (E_RNA) where: Base-Base interactions energy: -204.996 where: short stacking energy: -89.480 Base-Backbone interact. energy: -0.178 local terms energy: -90.867882 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -27.742 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: 471 Temperature: 1.100000 Total energy: -288.780703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.780703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.952866 (E_RNA) where: Base-Base interactions energy: -203.162 where: short stacking energy: -89.372 Base-Backbone interact. energy: -0.092 local terms energy: -85.699287 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -27.899 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -279.249752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.249752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.355737 (E_RNA) where: Base-Base interactions energy: -200.155 where: short stacking energy: -86.917 Base-Backbone interact. energy: -0.007 local terms energy: -79.193828 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -27.069 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: 471 Temperature: 1.200000 Total energy: -273.744496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.744496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.927895 (E_RNA) where: Base-Base interactions energy: -188.695 where: short stacking energy: -81.954 Base-Backbone interact. energy: -0.313 local terms energy: -84.919783 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -6.560 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -275.941745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.941745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.073035 (E_RNA) where: Base-Base interactions energy: -197.676 where: short stacking energy: -74.918 Base-Backbone interact. energy: -0.002 local terms energy: -78.395366 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -20.934 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -261.295852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.295852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.683258 (E_RNA) where: Base-Base interactions energy: -191.533 where: short stacking energy: -83.358 Base-Backbone interact. energy: -0.771 local terms energy: -69.379316 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -9.089 flat angles C4'-P-C4' energy: -12.696 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -23.201 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -248.890174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.890174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.247042 (E_RNA) where: Base-Base interactions energy: -183.310 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.103 local terms energy: -65.834878 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -13.295 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -18.065 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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -304.745844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.745844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.902249 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -89.671 Base-Backbone interact. energy: -0.001 local terms energy: -97.594986 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -28.246 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -302.716502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.716502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.955476 (E_RNA) where: Base-Base interactions energy: -207.592 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.260 local terms energy: -95.103533 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -28.201 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: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -295.257820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.257820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.480162 (E_RNA) where: Base-Base interactions energy: -205.626 where: short stacking energy: -88.429 Base-Backbone interact. energy: -1.040 local terms energy: -88.814144 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -20.924 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -293.148308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.148308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.318495 (E_RNA) where: Base-Base interactions energy: -205.776 where: short stacking energy: -86.403 Base-Backbone interact. energy: -0.056 local terms energy: -87.487163 where: bonds (distance) C4'-P energy: -17.827 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: -24.778 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: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -287.004050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.004050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.138545 (E_RNA) where: Base-Base interactions energy: -202.551 where: short stacking energy: -87.907 Base-Backbone interact. energy: -0.097 local terms energy: -84.490569 where: bonds (distance) C4'-P energy: -15.836 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -26.164 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -289.247691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.247691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.654696 (E_RNA) where: Base-Base interactions energy: -195.423 where: short stacking energy: -86.305 Base-Backbone interact. energy: -0.008 local terms energy: -94.223405 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -12.663 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -27.254 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -277.862738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.862738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.251087 (E_RNA) where: Base-Base interactions energy: -190.310 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.231 local terms energy: -87.709797 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -273.853102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.853102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.031978 (E_RNA) where: Base-Base interactions energy: -183.726 where: short stacking energy: -80.540 Base-Backbone interact. energy: -0.001 local terms energy: -90.305156 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -28.088 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: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -264.344648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.344648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.365874 (E_RNA) where: Base-Base interactions energy: -185.429 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.060 local terms energy: -79.876798 where: bonds (distance) C4'-P energy: -12.130 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 1.021 (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: 472 Temperature: 1.350000 Total energy: -264.691249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.691249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.884698 (E_RNA) where: Base-Base interactions energy: -190.719 where: short stacking energy: -81.351 Base-Backbone interact. energy: -0.541 local terms energy: -73.625200 where: bonds (distance) C4'-P energy: -7.821 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -24.211 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: 473 Temperature: 0.900000 Total energy: -301.797231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.797231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.011912 (E_RNA) where: Base-Base interactions energy: -205.696 where: short stacking energy: -89.165 Base-Backbone interact. energy: -0.008 local terms energy: -96.307675 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -25.553 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: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -295.235639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.373836 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.004 local terms energy: -88.777695 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -294.740270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.740270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.983677 (E_RNA) where: Base-Base interactions energy: -198.088 where: short stacking energy: -83.497 Base-Backbone interact. energy: -0.001 local terms energy: -96.894507 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -287.057586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.057586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.383419 (E_RNA) where: Base-Base interactions energy: -201.154 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.001 local terms energy: -86.228451 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -289.357452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.357452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.552319 (E_RNA) where: Base-Base interactions energy: -199.476 where: short stacking energy: -82.718 Base-Backbone interact. energy: -0.006 local terms energy: -90.070455 where: bonds (distance) C4'-P energy: -15.819 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -25.213 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: 5 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -288.146677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.146677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.298730 (E_RNA) where: Base-Base interactions energy: -199.590 where: short stacking energy: -84.182 Base-Backbone interact. energy: -0.415 local terms energy: -88.294196 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -27.466 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: 473 Temperature: 1.200000 Total energy: -277.047162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.047162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.347803 (E_RNA) where: Base-Base interactions energy: -199.420 where: short stacking energy: -86.275 Base-Backbone interact. energy: -0.003 local terms energy: -77.924783 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -8.306 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -26.370 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -269.416365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.416365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.708563 (E_RNA) where: Base-Base interactions energy: -187.534 where: short stacking energy: -80.868 Base-Backbone interact. energy: -0.558 local terms energy: -81.617084 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.293 tors. eta vs tors. theta energy: -23.911 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -264.847490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.847490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.163286 (E_RNA) where: Base-Base interactions energy: -187.026 where: short stacking energy: -70.885 Base-Backbone interact. energy: 0.058 local terms energy: -78.195263 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -24.958 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -273.105697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.105697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.308456 (E_RNA) where: Base-Base interactions energy: -193.072 where: short stacking energy: -83.838 Base-Backbone interact. energy: 0.146 local terms energy: -80.382418 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -23.887 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: 9 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -303.220050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.220050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.262599 (E_RNA) where: Base-Base interactions energy: -208.342 where: short stacking energy: -88.019 Base-Backbone interact. energy: -0.070 local terms energy: -94.850838 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -27.366 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: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -297.258361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.258361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.658956 (E_RNA) where: Base-Base interactions energy: -199.505 where: short stacking energy: -87.993 Base-Backbone interact. energy: -0.105 local terms energy: -98.048957 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -28.942 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -295.210059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.210059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.290285 (E_RNA) where: Base-Base interactions energy: -197.440 where: short stacking energy: -88.683 Base-Backbone interact. energy: -0.285 local terms energy: -97.565121 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -284.378025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.378025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.692315 (E_RNA) where: Base-Base interactions energy: -189.991 where: short stacking energy: -82.080 Base-Backbone interact. energy: -0.003 local terms energy: -94.698324 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -26.832 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -282.733932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.733932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.934543 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.001 local terms energy: -90.689054 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -26.845 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: 1 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -282.395510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.395510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.730152 (E_RNA) where: Base-Base interactions energy: -188.145 where: short stacking energy: -80.579 Base-Backbone interact. energy: -0.081 local terms energy: -94.503714 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -273.027361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.027361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.180877 (E_RNA) where: Base-Base interactions energy: -188.345 where: short stacking energy: -77.662 Base-Backbone interact. energy: -0.002 local terms energy: -84.834685 where: bonds (distance) C4'-P energy: -19.727 bonds (distance) P-C4' energy: -17.046 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -25.881 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: 474 Temperature: 1.250000 Total energy: -279.045580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.045580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.644250 (E_RNA) where: Base-Base interactions energy: -187.711 where: short stacking energy: -82.565 Base-Backbone interact. energy: -0.060 local terms energy: -91.873752 where: bonds (distance) C4'-P energy: -15.637 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -266.134027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.134027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.141463 (E_RNA) where: Base-Base interactions energy: -186.807 where: short stacking energy: -78.662 Base-Backbone interact. energy: -1.292 local terms energy: -78.042705 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -24.908 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: 8 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -252.167183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.167183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.784011 (E_RNA) where: Base-Base interactions energy: -174.347 where: short stacking energy: -78.608 Base-Backbone interact. energy: -0.216 local terms energy: -78.220980 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -20.864 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -302.702645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.702645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.780728 (E_RNA) where: Base-Base interactions energy: -213.062 where: short stacking energy: -93.570 Base-Backbone interact. energy: -0.239 local terms energy: -89.479798 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -24.979 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: 475 Temperature: 0.950000 Total energy: -303.595879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.595879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.891509 (E_RNA) where: Base-Base interactions energy: -204.662 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.094 local terms energy: -99.135430 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -294.617177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.617177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.748174 (E_RNA) where: Base-Base interactions energy: -203.809 where: short stacking energy: -84.665 Base-Backbone interact. energy: -0.423 local terms energy: -90.516202 where: bonds (distance) C4'-P energy: -9.018 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -289.455456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.455456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.776648 (E_RNA) where: Base-Base interactions energy: -198.819 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.418 local terms energy: -90.539822 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -28.092 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: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -294.158816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.158816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.217492 (E_RNA) where: Base-Base interactions energy: -199.898 where: short stacking energy: -86.970 Base-Backbone interact. energy: -0.129 local terms energy: -94.190606 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -27.262 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: 475 Temperature: 1.150000 Total energy: -286.237613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.237613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.542603 (E_RNA) where: Base-Base interactions energy: -198.056 where: short stacking energy: -86.727 Base-Backbone interact. energy: -0.418 local terms energy: -88.068539 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.015 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -24.620 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -276.765347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.765347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.033305 (E_RNA) where: Base-Base interactions energy: -193.033 where: short stacking energy: -79.611 Base-Backbone interact. energy: 1.897 local terms energy: -85.897453 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -273.785701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.785701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.288162 (E_RNA) where: Base-Base interactions energy: -193.201 where: short stacking energy: -83.305 Base-Backbone interact. energy: 0.077 local terms energy: -81.164508 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -22.387 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -263.751626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.751626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.123153 (E_RNA) where: Base-Base interactions energy: -178.120 where: short stacking energy: -74.068 Base-Backbone interact. energy: -0.269 local terms energy: -85.733749 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -18.996 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -23.565 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: 10, replica: 8 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -213.891021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.891021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.719519 (E_RNA) where: Base-Base interactions energy: -140.577 where: short stacking energy: -62.890 Base-Backbone interact. energy: -0.345 local terms energy: -77.796930 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -16.470 Dist. restrs. and SS energy: 4.828 (S_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: 476 Temperature: 0.900000 Total energy: -303.613835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.613835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.766722 (E_RNA) where: Base-Base interactions energy: -208.518 where: short stacking energy: -87.685 Base-Backbone interact. energy: -0.045 local terms energy: -95.203965 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -27.276 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -300.120607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.120607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.336377 (E_RNA) where: Base-Base interactions energy: -200.432 where: short stacking energy: -88.787 Base-Backbone interact. energy: -0.613 local terms energy: -99.290862 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -28.164 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: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -289.834530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.834530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.913018 (E_RNA) where: Base-Base interactions energy: -195.242 where: short stacking energy: -84.302 Base-Backbone interact. energy: -0.002 local terms energy: -94.668785 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -15.814 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -25.609 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -300.283148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.283148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.351028 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -87.944 Base-Backbone interact. energy: -0.607 local terms energy: -87.799690 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -27.880 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: 1 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -280.896818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.896818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.034799 (E_RNA) where: Base-Base interactions energy: -193.933 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.003 local terms energy: -87.098849 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -283.345057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.345057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.920797 (E_RNA) where: Base-Base interactions energy: -194.820 where: short stacking energy: -84.686 Base-Backbone interact. energy: -0.224 local terms energy: -88.876766 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -280.490782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.490782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.750804 (E_RNA) where: Base-Base interactions energy: -196.751 where: short stacking energy: -84.701 Base-Backbone interact. energy: -0.103 local terms energy: -83.897201 where: bonds (distance) C4'-P energy: -13.256 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -10.434 tors. eta vs tors. theta energy: -24.495 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: 476 Temperature: 1.250000 Total energy: -272.462715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.529058 (E_RNA) where: Base-Base interactions energy: -182.066 where: short stacking energy: -71.630 Base-Backbone interact. energy: -0.111 local terms energy: -90.352640 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -24.935 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: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -273.526283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.526283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.664185 (E_RNA) where: Base-Base interactions energy: -185.868 where: short stacking energy: -80.122 Base-Backbone interact. energy: -0.003 local terms energy: -87.793902 where: bonds (distance) C4'-P energy: -14.660 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -10.721 tors. eta vs tors. theta energy: -26.153 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -273.053583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.053583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.335623 (E_RNA) where: Base-Base interactions energy: -183.765 where: short stacking energy: -73.389 Base-Backbone interact. energy: -0.412 local terms energy: -89.159283 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -303.521192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.521192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.568967 (E_RNA) where: Base-Base interactions energy: -211.871 where: short stacking energy: -91.905 Base-Backbone interact. energy: -0.001 local terms energy: -91.697409 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -28.268 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: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -294.522866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.522866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.533798 (E_RNA) where: Base-Base interactions energy: -203.777 where: short stacking energy: -91.267 Base-Backbone interact. energy: -0.218 local terms energy: -90.539412 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -24.649 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: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -297.702445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.702445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.804399 (E_RNA) where: Base-Base interactions energy: -200.590 where: short stacking energy: -90.763 Base-Backbone interact. energy: -0.003 local terms energy: -97.211448 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -24.966 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: 477 Temperature: 1.050000 Total energy: -295.711705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.711705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.801666 (E_RNA) where: Base-Base interactions energy: -201.752 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.092 local terms energy: -93.957535 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -25.780 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -282.660017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.660017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.781169 (E_RNA) where: Base-Base interactions energy: -193.881 where: short stacking energy: -84.077 Base-Backbone interact. energy: 2.937 local terms energy: -91.836472 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -22.849 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -284.562409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.562409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.744252 (E_RNA) where: Base-Base interactions energy: -203.661 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.074 local terms energy: -81.009341 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -277.492642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.492642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.745265 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -82.529 Base-Backbone interact. energy: -0.200 local terms energy: -84.474759 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -14.866 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -4.922 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -278.675208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.675208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.902953 (E_RNA) where: Base-Base interactions energy: -198.888 where: short stacking energy: -83.547 Base-Backbone interact. energy: -0.250 local terms energy: -79.764416 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -268.907192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.907192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.223760 (E_RNA) where: Base-Base interactions energy: -182.404 where: short stacking energy: -78.081 Base-Backbone interact. energy: 0.868 local terms energy: -87.687937 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -22.723 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: 8 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -257.794448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.794448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.072442 (E_RNA) where: Base-Base interactions energy: -193.127 where: short stacking energy: -80.586 Base-Backbone interact. energy: -0.187 local terms energy: -64.757945 where: bonds (distance) C4'-P energy: -6.004 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -304.100563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.100563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.357535 (E_RNA) where: Base-Base interactions energy: -207.564 where: short stacking energy: -90.749 Base-Backbone interact. energy: -0.161 local terms energy: -96.631908 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -26.961 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: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -293.725423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.725423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.030621 (E_RNA) where: Base-Base interactions energy: -197.685 where: short stacking energy: -87.529 Base-Backbone interact. energy: -0.015 local terms energy: -96.331088 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -28.173 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: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -300.266928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.266928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.558068 (E_RNA) where: Base-Base interactions energy: -206.953 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.331 local terms energy: -93.274052 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -25.950 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -296.446990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.446990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.609236 (E_RNA) where: Base-Base interactions energy: -207.695 where: short stacking energy: -87.676 Base-Backbone interact. energy: -0.004 local terms energy: -88.910629 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -286.381647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.381647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.403165 (E_RNA) where: Base-Base interactions energy: -195.270 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.097 local terms energy: -91.035717 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -26.221 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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -282.282747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.282747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.513934 (E_RNA) where: Base-Base interactions energy: -196.233 where: short stacking energy: -88.173 Base-Backbone interact. energy: -0.054 local terms energy: -86.226131 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -28.124 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: 478 Temperature: 1.200000 Total energy: -278.817900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.817900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.017327 (E_RNA) where: Base-Base interactions energy: -192.897 where: short stacking energy: -84.000 Base-Backbone interact. energy: -0.092 local terms energy: -86.028376 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -24.693 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -271.417923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.417923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.449792 (E_RNA) where: Base-Base interactions energy: -194.684 where: short stacking energy: -76.031 Base-Backbone interact. energy: -0.073 local terms energy: -76.692446 where: bonds (distance) C4'-P energy: -11.925 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -24.539 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: 478 Temperature: 1.300000 Total energy: -273.631674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.631674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.011012 (E_RNA) where: Base-Base interactions energy: -190.792 where: short stacking energy: -79.186 Base-Backbone interact. energy: -0.035 local terms energy: -83.183419 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -209.968752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.968752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.377744 (E_RNA) where: Base-Base interactions energy: -143.845 where: short stacking energy: -54.974 Base-Backbone interact. energy: -0.006 local terms energy: -67.527518 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -15.983 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -0.655 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 1.409 (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: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -303.287504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.287504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.442974 (E_RNA) where: Base-Base interactions energy: -212.260 where: short stacking energy: -96.371 Base-Backbone interact. energy: 0.028 local terms energy: -91.211709 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -295.671884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.671884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.695682 (E_RNA) where: Base-Base interactions energy: -203.768 where: short stacking energy: -87.014 Base-Backbone interact. energy: -0.024 local terms energy: -91.903741 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -27.768 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: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -293.417854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.417854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.494583 (E_RNA) where: Base-Base interactions energy: -202.754 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.016 local terms energy: -90.725148 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -26.586 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -289.520012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.520012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.728523 (E_RNA) where: Base-Base interactions energy: -198.540 where: short stacking energy: -87.112 Base-Backbone interact. energy: -0.085 local terms energy: -91.103680 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -24.434 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -293.689443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.689443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.779185 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -91.263 Base-Backbone interact. energy: -0.453 local terms energy: -87.623408 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -20.152 flat angles P-C4'-P energy: -8.315 tors. eta vs tors. theta energy: -25.555 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: 479 Temperature: 1.150000 Total energy: -282.824580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.824580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.838620 (E_RNA) where: Base-Base interactions energy: -200.327 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.014 local terms energy: -82.497939 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -25.048 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: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -273.356195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.356195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.416150 (E_RNA) where: Base-Base interactions energy: -200.742 where: short stacking energy: -86.585 Base-Backbone interact. energy: 0.246 local terms energy: -72.919867 where: bonds (distance) C4'-P energy: -10.333 bonds (distance) P-C4' energy: -11.231 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: -24.156 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: 2 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -273.009883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.009883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.099506 (E_RNA) where: Base-Base interactions energy: -185.173 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.388 local terms energy: -87.538525 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -259.836119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.836119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.225723 (E_RNA) where: Base-Base interactions energy: -182.093 where: short stacking energy: -83.050 Base-Backbone interact. energy: -0.020 local terms energy: -78.111803 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -256.139558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.139558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.237843 (E_RNA) where: Base-Base interactions energy: -182.145 where: short stacking energy: -76.730 Base-Backbone interact. energy: -0.002 local terms energy: -74.091568 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -23.263 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: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -301.642682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.642682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.712681 (E_RNA) where: Base-Base interactions energy: -207.001 where: short stacking energy: -87.366 Base-Backbone interact. energy: -0.088 local terms energy: -94.624454 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -25.252 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: 480 Temperature: 0.950000 Total energy: -298.571384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.571384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.881581 (E_RNA) where: Base-Base interactions energy: -197.859 where: short stacking energy: -83.797 Base-Backbone interact. energy: -0.412 local terms energy: -100.610446 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -26.512 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -286.200453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.200453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.284004 (E_RNA) where: Base-Base interactions energy: -197.931 where: short stacking energy: -83.854 Base-Backbone interact. energy: 0.184 local terms energy: -88.537202 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -290.720224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.720224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.906451 (E_RNA) where: Base-Base interactions energy: -193.942 where: short stacking energy: -83.230 Base-Backbone interact. energy: -0.000 local terms energy: -96.964329 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -285.906974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.906974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.042561 (E_RNA) where: Base-Base interactions energy: -200.642 where: short stacking energy: -83.757 Base-Backbone interact. energy: 0.565 local terms energy: -85.965419 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -26.239 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: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -283.024317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.024317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.078162 (E_RNA) where: Base-Base interactions energy: -193.097 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.183 local terms energy: -89.798615 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -25.135 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: 480 Temperature: 1.200000 Total energy: -277.754603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.754603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.110660 (E_RNA) where: Base-Base interactions energy: -192.569 where: short stacking energy: -82.596 Base-Backbone interact. energy: -0.239 local terms energy: -85.301994 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -26.367 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: 2 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -280.643401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.643401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.777680 (E_RNA) where: Base-Base interactions energy: -193.851 where: short stacking energy: -80.898 Base-Backbone interact. energy: 0.210 local terms energy: -87.136899 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -12.645 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -261.575549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.575549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.592011 (E_RNA) where: Base-Base interactions energy: -171.521 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.006 local terms energy: -91.064100 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -25.774 Dist. restrs. and SS energy: 1.016 (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: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -274.117649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.117649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.346737 (E_RNA) where: Base-Base interactions energy: -187.845 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.054 local terms energy: -86.447762 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -27.505 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -302.523193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.523193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.730837 (E_RNA) where: Base-Base interactions energy: -201.728 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.001 local terms energy: -101.002707 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -26.611 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -295.395470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.395470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.474107 (E_RNA) where: Base-Base interactions energy: -199.163 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.218 local terms energy: -96.093323 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -294.369878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.369878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.411390 (E_RNA) where: Base-Base interactions energy: -202.691 where: short stacking energy: -87.892 Base-Backbone interact. energy: -0.002 local terms energy: -91.717945 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -23.179 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: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -289.617921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.617921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.784557 (E_RNA) where: Base-Base interactions energy: -199.507 where: short stacking energy: -87.730 Base-Backbone interact. energy: 0.512 local terms energy: -90.789713 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -24.669 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -286.419174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.419174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.789176 (E_RNA) where: Base-Base interactions energy: -195.706 where: short stacking energy: -87.373 Base-Backbone interact. energy: -0.094 local terms energy: -90.988628 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -8.835 tors. eta vs tors. theta energy: -28.616 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -281.222819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.222819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.357514 (E_RNA) where: Base-Base interactions energy: -194.006 where: short stacking energy: -87.618 Base-Backbone interact. energy: -0.007 local terms energy: -87.344567 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -24.867 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: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -281.444144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.444144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.595433 (E_RNA) where: Base-Base interactions energy: -193.252 where: short stacking energy: -79.298 Base-Backbone interact. energy: -0.098 local terms energy: -88.244990 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -26.784 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: 481 Temperature: 1.250000 Total energy: -273.912414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.912414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.034467 (E_RNA) where: Base-Base interactions energy: -183.888 where: short stacking energy: -71.156 Base-Backbone interact. energy: -0.000 local terms energy: -90.145872 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -23.501 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: 2 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -275.351939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.351939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.410698 (E_RNA) where: Base-Base interactions energy: -189.869 where: short stacking energy: -77.522 Base-Backbone interact. energy: -0.086 local terms energy: -85.455548 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -21.372 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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -261.049872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.049872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.208839 (E_RNA) where: Base-Base interactions energy: -170.573 where: short stacking energy: -74.085 Base-Backbone interact. energy: -0.001 local terms energy: -90.635061 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -26.021 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: 482 Temperature: 0.900000 Total energy: -299.520233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.520233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.810826 (E_RNA) where: Base-Base interactions energy: -205.108 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.639 local terms energy: -94.063172 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -304.755336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.755336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.269448 (E_RNA) where: Base-Base interactions energy: -208.656 where: short stacking energy: -94.316 Base-Backbone interact. energy: -0.003 local terms energy: -96.609616 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -27.651 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -292.249351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.249351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.301139 (E_RNA) where: Base-Base interactions energy: -199.066 where: short stacking energy: -86.053 Base-Backbone interact. energy: -0.000 local terms energy: -93.235357 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -25.508 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: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -299.244048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.244048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.370455 (E_RNA) where: Base-Base interactions energy: -204.282 where: short stacking energy: -91.592 Base-Backbone interact. energy: -0.166 local terms energy: -94.922289 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -286.346497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.346497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.445110 (E_RNA) where: Base-Base interactions energy: -198.673 where: short stacking energy: -87.301 Base-Backbone interact. energy: -0.215 local terms energy: -87.556991 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -27.487 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: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -286.142429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.142429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351251 (E_RNA) where: Base-Base interactions energy: -195.359 where: short stacking energy: -83.075 Base-Backbone interact. energy: -0.357 local terms energy: -90.636000 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -275.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.286467 (E_RNA) where: Base-Base interactions energy: -193.756 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.516 local terms energy: -82.014485 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -280.130348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.130348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.204078 (E_RNA) where: Base-Base interactions energy: -190.407 where: short stacking energy: -81.048 Base-Backbone interact. energy: -0.004 local terms energy: -89.793446 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -26.201 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: 2 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -262.583427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.583427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.936879 (E_RNA) where: Base-Base interactions energy: -184.928 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.018 local terms energy: -77.991301 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -14.982 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -21.944 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: 482 Temperature: 1.350000 Total energy: -246.929609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.929609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.696231 (E_RNA) where: Base-Base interactions energy: -166.924 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.051 local terms energy: -80.721779 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -302.305429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.305429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.364717 (E_RNA) where: Base-Base interactions energy: -207.108 where: short stacking energy: -92.316 Base-Backbone interact. energy: 0.146 local terms energy: -95.403272 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -27.048 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: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -298.489355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.489355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.725934 (E_RNA) where: Base-Base interactions energy: -205.563 where: short stacking energy: -83.544 Base-Backbone interact. energy: -0.230 local terms energy: -92.932963 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -27.051 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: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -293.954558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.255521 (E_RNA) where: Base-Base interactions energy: -209.473 where: short stacking energy: -90.827 Base-Backbone interact. energy: -0.005 local terms energy: -84.777278 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -290.955670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.955670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.024539 (E_RNA) where: Base-Base interactions energy: -193.818 where: short stacking energy: -81.897 Base-Backbone interact. energy: -0.160 local terms energy: -97.046312 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -292.887167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.887167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.057771 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.083 local terms energy: -91.808659 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -278.210034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.210034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.824086 (E_RNA) where: Base-Base interactions energy: -188.526 where: short stacking energy: -83.183 Base-Backbone interact. energy: -0.045 local terms energy: -90.252390 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -7.005 tors. eta vs tors. theta energy: -25.060 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -276.204764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.204764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.653160 (E_RNA) where: Base-Base interactions energy: -189.645 where: short stacking energy: -87.792 Base-Backbone interact. energy: 0.343 local terms energy: -87.351612 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -24.414 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: 2 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -291.741463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.741463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.935560 (E_RNA) where: Base-Base interactions energy: -202.287 where: short stacking energy: -90.840 Base-Backbone interact. energy: -0.009 local terms energy: -89.639876 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -11.987 tors. eta vs tors. theta energy: -26.645 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: 7 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -265.430905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.430905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.544923 (E_RNA) where: Base-Base interactions energy: -185.052 where: short stacking energy: -80.538 Base-Backbone interact. energy: -0.795 local terms energy: -79.697261 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -5.177 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -248.783604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.783604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.500206 (E_RNA) where: Base-Base interactions energy: -164.801 where: short stacking energy: -73.538 Base-Backbone interact. energy: -0.016 local terms energy: -85.683715 where: bonds (distance) C4'-P energy: -8.218 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -303.095517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.095517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.122016 (E_RNA) where: Base-Base interactions energy: -204.109 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.002 local terms energy: -99.011615 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -25.820 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -290.217671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.217671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.613008 (E_RNA) where: Base-Base interactions energy: -198.669 where: short stacking energy: -78.639 Base-Backbone interact. energy: -0.012 local terms energy: -91.932070 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -22.345 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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -295.859165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.859165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.025987 (E_RNA) where: Base-Base interactions energy: -204.771 where: short stacking energy: -85.901 Base-Backbone interact. energy: -0.005 local terms energy: -91.250761 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -287.875373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.875373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.169238 (E_RNA) where: Base-Base interactions energy: -196.791 where: short stacking energy: -87.384 Base-Backbone interact. energy: -0.100 local terms energy: -91.277683 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -29.674 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: 484 Temperature: 1.100000 Total energy: -282.946105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.946105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.036921 (E_RNA) where: Base-Base interactions energy: -191.923 where: short stacking energy: -78.862 Base-Backbone interact. energy: -0.156 local terms energy: -90.957946 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -24.852 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: 1 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -279.895308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.895308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.144063 (E_RNA) where: Base-Base interactions energy: -193.141 where: short stacking energy: -83.908 Base-Backbone interact. energy: -0.057 local terms energy: -86.945802 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -26.944 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: 7, replica: 2 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -267.868023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.868023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.877084 (E_RNA) where: Base-Base interactions energy: -188.555 where: short stacking energy: -80.359 Base-Backbone interact. energy: -0.416 local terms energy: -78.906526 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -21.347 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: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -274.777511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.777511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.841797 (E_RNA) where: Base-Base interactions energy: -195.721 where: short stacking energy: -80.738 Base-Backbone interact. energy: 3.951 local terms energy: -83.071402 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -21.080 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: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -269.143567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.143567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.593484 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.039 local terms energy: -74.685039 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -15.720 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -270.812893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.812893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.233948 (E_RNA) where: Base-Base interactions energy: -189.560 where: short stacking energy: -83.486 Base-Backbone interact. energy: -0.064 local terms energy: -81.610508 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -7.641 tors. eta vs tors. theta energy: -23.746 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: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -304.235057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.235057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.329642 (E_RNA) where: Base-Base interactions energy: -208.851 where: short stacking energy: -84.341 Base-Backbone interact. energy: -0.242 local terms energy: -95.236694 where: bonds (distance) C4'-P energy: -20.466 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -27.141 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: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -299.515018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.515018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.739540 (E_RNA) where: Base-Base interactions energy: -201.649 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.290 local terms energy: -97.800614 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -27.421 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: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -291.534707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.534707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.553284 (E_RNA) where: Base-Base interactions energy: -201.925 where: short stacking energy: -80.334 Base-Backbone interact. energy: -0.389 local terms energy: -89.239235 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -289.874429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.874429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.093063 (E_RNA) where: Base-Base interactions energy: -196.656 where: short stacking energy: -85.114 Base-Backbone interact. energy: -0.000 local terms energy: -93.436793 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -27.201 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: 4 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -290.711688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.711688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.773067 (E_RNA) where: Base-Base interactions energy: -195.060 where: short stacking energy: -80.857 Base-Backbone interact. energy: -0.001 local terms energy: -95.712591 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -278.948018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.948018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.048029 (E_RNA) where: Base-Base interactions energy: -193.598 where: short stacking energy: -82.556 Base-Backbone interact. energy: -0.002 local terms energy: -85.448580 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -23.955 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: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -276.557045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.557045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.797930 (E_RNA) where: Base-Base interactions energy: -198.922 where: short stacking energy: -84.371 Base-Backbone interact. energy: -0.121 local terms energy: -77.755502 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -26.299 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: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -282.609253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.609253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.629296 (E_RNA) where: Base-Base interactions energy: -193.524 where: short stacking energy: -83.832 Base-Backbone interact. energy: 0.212 local terms energy: -89.317181 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -24.978 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: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -265.445099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.445099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.808023 (E_RNA) where: Base-Base interactions energy: -182.322 where: short stacking energy: -77.011 Base-Backbone interact. energy: -0.001 local terms energy: -83.485532 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -18.046 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -267.957853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.957853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.273216 (E_RNA) where: Base-Base interactions energy: -187.780 where: short stacking energy: -75.712 Base-Backbone interact. energy: -0.060 local terms energy: -80.433353 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -304.243564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.243564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.343154 (E_RNA) where: Base-Base interactions energy: -204.184 where: short stacking energy: -89.019 Base-Backbone interact. energy: -0.093 local terms energy: -100.065902 where: bonds (distance) C4'-P energy: -17.927 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -27.446 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: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -297.268649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.268649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.380502 (E_RNA) where: Base-Base interactions energy: -207.872 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.471 local terms energy: -89.037685 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -24.370 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: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -296.436540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.436540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.734116 (E_RNA) where: Base-Base interactions energy: -205.278 where: short stacking energy: -89.427 Base-Backbone interact. energy: 1.247 local terms energy: -92.703031 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -25.036 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: 486 Temperature: 1.050000 Total energy: -297.581163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.581163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.606215 (E_RNA) where: Base-Base interactions energy: -204.370 where: short stacking energy: -88.066 Base-Backbone interact. energy: -0.022 local terms energy: -93.214438 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -26.985 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: 486 Temperature: 1.100000 Total energy: -283.867893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.867893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.032488 (E_RNA) where: Base-Base interactions energy: -187.363 where: short stacking energy: -80.917 Base-Backbone interact. energy: -0.003 local terms energy: -96.667026 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -282.790944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.790944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.834269 (E_RNA) where: Base-Base interactions energy: -203.352 where: short stacking energy: -86.378 Base-Backbone interact. energy: 0.017 local terms energy: -79.499087 where: bonds (distance) C4'-P energy: -11.327 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -8.890 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -275.307111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.307111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.713784 (E_RNA) where: Base-Base interactions energy: -189.619 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.090 local terms energy: -86.005312 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -25.560 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: 486 Temperature: 1.250000 Total energy: -274.213844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.213844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.369946 (E_RNA) where: Base-Base interactions energy: -194.020 where: short stacking energy: -84.650 Base-Backbone interact. energy: -0.049 local terms energy: -80.300547 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -26.866 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: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -260.564191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.564191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.635291 (E_RNA) where: Base-Base interactions energy: -184.845 where: short stacking energy: -80.192 Base-Backbone interact. energy: -0.129 local terms energy: -75.660924 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -9.177 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -26.222 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: 10, replica: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -260.724571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.724571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.760953 (E_RNA) where: Base-Base interactions energy: -181.696 where: short stacking energy: -73.009 Base-Backbone interact. energy: -0.001 local terms energy: -79.064220 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -22.170 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: 9 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -307.204199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.204199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.295028 (E_RNA) where: Base-Base interactions energy: -212.667 where: short stacking energy: -93.151 Base-Backbone interact. energy: -0.003 local terms energy: -94.625640 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -28.814 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -300.697283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.697283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.738563 (E_RNA) where: Base-Base interactions energy: -212.139 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.630 local terms energy: -87.969262 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -27.679 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -294.740856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.740856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.929829 (E_RNA) where: Base-Base interactions energy: -201.627 where: short stacking energy: -90.899 Base-Backbone interact. energy: -0.097 local terms energy: -93.205036 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -26.832 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: 487 Temperature: 1.050000 Total energy: -293.153418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.153418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.552124 (E_RNA) where: Base-Base interactions energy: -198.461 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.002 local terms energy: -95.088809 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -29.175 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: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -289.870657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.870657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.255756 (E_RNA) where: Base-Base interactions energy: -196.247 where: short stacking energy: -86.010 Base-Backbone interact. energy: -0.005 local terms energy: -94.003347 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -20.123 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -284.501438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.501438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.800545 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -85.958 Base-Backbone interact. energy: -0.627 local terms energy: -85.413145 where: bonds (distance) C4'-P energy: -15.972 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -27.121 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -281.311296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.311296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.440605 (E_RNA) where: Base-Base interactions energy: -193.753 where: short stacking energy: -86.420 Base-Backbone interact. energy: -0.002 local terms energy: -87.685072 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -18.405 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -26.532 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: 487 Temperature: 1.250000 Total energy: -275.138053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.138053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.164738 (E_RNA) where: Base-Base interactions energy: -200.324 where: short stacking energy: -87.546 Base-Backbone interact. energy: -0.101 local terms energy: -74.739178 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -25.157 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -270.908234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.908234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.185749 (E_RNA) where: Base-Base interactions energy: -182.224 where: short stacking energy: -78.669 Base-Backbone interact. energy: -0.174 local terms energy: -88.788271 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -24.975 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: 10, replica: 7 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -215.369833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.369833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.863455 (E_RNA) where: Base-Base interactions energy: -151.857 where: short stacking energy: -58.582 Base-Backbone interact. energy: -0.093 local terms energy: -63.913109 where: bonds (distance) C4'-P energy: -9.248 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -4.400 tors. eta vs tors. theta energy: -16.725 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: 9 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -301.476699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.476699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.609579 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -90.334 Base-Backbone interact. energy: -0.001 local terms energy: -95.142973 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -27.222 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: 3 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -298.120343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.120343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261800 (E_RNA) where: Base-Base interactions energy: -207.915 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.103 local terms energy: -90.243794 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -293.520306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.520306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.139233 (E_RNA) where: Base-Base interactions energy: -200.726 where: short stacking energy: -88.975 Base-Backbone interact. energy: -0.026 local terms energy: -93.387820 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -6.117 tors. eta vs tors. theta energy: -28.291 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -296.457035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.457035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.529615 (E_RNA) where: Base-Base interactions energy: -203.975 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.223 local terms energy: -92.330981 where: bonds (distance) C4'-P energy: -16.883 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -27.934 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -295.280433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.280433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.387482 (E_RNA) where: Base-Base interactions energy: -201.864 where: short stacking energy: -84.536 Base-Backbone interact. energy: -0.062 local terms energy: -93.461419 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -27.209 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: 10 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -280.591406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.591406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.704530 (E_RNA) where: Base-Base interactions energy: -192.977 where: short stacking energy: -84.553 Base-Backbone interact. energy: -0.705 local terms energy: -87.021930 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -281.606601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.606601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.745596 (E_RNA) where: Base-Base interactions energy: -190.193 where: short stacking energy: -81.782 Base-Backbone interact. energy: -0.002 local terms energy: -91.549934 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -25.268 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -279.513109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.513109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.882257 (E_RNA) where: Base-Base interactions energy: -192.682 where: short stacking energy: -77.778 Base-Backbone interact. energy: -0.005 local terms energy: -87.195052 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -25.591 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: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -265.818825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.818825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.889636 (E_RNA) where: Base-Base interactions energy: -190.264 where: short stacking energy: -77.779 Base-Backbone interact. energy: -0.123 local terms energy: -75.502626 where: bonds (distance) C4'-P energy: -6.327 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -267.742048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.742048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.884436 (E_RNA) where: Base-Base interactions energy: -195.554 where: short stacking energy: -86.504 Base-Backbone interact. energy: 0.698 local terms energy: -73.028483 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -5.744 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -23.645 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: 9 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -304.011235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.011235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.130522 (E_RNA) where: Base-Base interactions energy: -206.776 where: short stacking energy: -92.653 Base-Backbone interact. energy: -0.006 local terms energy: -97.347978 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -28.406 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -296.251226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.251226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.276641 (E_RNA) where: Base-Base interactions energy: -202.380 where: short stacking energy: -83.395 Base-Backbone interact. energy: -0.082 local terms energy: -93.814821 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -296.614747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.614747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.614747 (E_RNA) where: Base-Base interactions energy: -202.325 where: short stacking energy: -88.236 Base-Backbone interact. energy: -0.020 local terms energy: -94.269721 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -25.567 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: 489 Temperature: 1.050000 Total energy: -294.871667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.871667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.240149 (E_RNA) where: Base-Base interactions energy: -208.498 where: short stacking energy: -90.630 Base-Backbone interact. energy: -0.292 local terms energy: -86.449882 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -282.624460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.624460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.020857 (E_RNA) where: Base-Base interactions energy: -201.868 where: short stacking energy: -88.692 Base-Backbone interact. energy: -0.474 local terms energy: -80.678774 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -280.311440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.311440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.595794 (E_RNA) where: Base-Base interactions energy: -194.796 where: short stacking energy: -87.465 Base-Backbone interact. energy: -0.395 local terms energy: -85.404624 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -10.107 tors. eta vs tors. theta energy: -26.671 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: 489 Temperature: 1.200000 Total energy: -270.633873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.633873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.869827 (E_RNA) where: Base-Base interactions energy: -189.294 where: short stacking energy: -83.379 Base-Backbone interact. energy: -0.003 local terms energy: -81.572213 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -25.160 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -282.777372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.777372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.858475 (E_RNA) where: Base-Base interactions energy: -196.757 where: short stacking energy: -81.548 Base-Backbone interact. energy: -0.166 local terms energy: -85.935639 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -273.314494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.314494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.488690 (E_RNA) where: Base-Base interactions energy: -188.224 where: short stacking energy: -80.269 Base-Backbone interact. energy: -0.491 local terms energy: -84.773774 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -24.880 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: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -261.658028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.658028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.715117 (E_RNA) where: Base-Base interactions energy: -183.862 where: short stacking energy: -71.243 Base-Backbone interact. energy: 1.269 local terms energy: -79.122019 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -21.437 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: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -301.375640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.375640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.386141 (E_RNA) where: Base-Base interactions energy: -204.302 where: short stacking energy: -90.782 Base-Backbone interact. energy: -0.612 local terms energy: -96.472157 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -297.654900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.654900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.865435 (E_RNA) where: Base-Base interactions energy: -203.162 where: short stacking energy: -87.090 Base-Backbone interact. energy: -0.469 local terms energy: -94.234263 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -28.242 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: 490 Temperature: 1.000000 Total energy: -287.785346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.785346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.117217 (E_RNA) where: Base-Base interactions energy: -193.969 where: short stacking energy: -80.787 Base-Backbone interact. energy: -0.010 local terms energy: -94.138446 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -27.887 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -297.448466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.448466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.663157 (E_RNA) where: Base-Base interactions energy: -203.284 where: short stacking energy: -87.955 Base-Backbone interact. energy: -0.102 local terms energy: -94.277371 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -29.053 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -282.578549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.578549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.628023 (E_RNA) where: Base-Base interactions energy: -201.258 where: short stacking energy: -85.531 Base-Backbone interact. energy: -0.001 local terms energy: -81.368884 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -24.024 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -283.476600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.476600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.597860 (E_RNA) where: Base-Base interactions energy: -199.809 where: short stacking energy: -83.862 Base-Backbone interact. energy: -0.005 local terms energy: -83.784359 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -24.072 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: 2 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -272.309886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.309886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.563710 (E_RNA) where: Base-Base interactions energy: -181.379 where: short stacking energy: -74.256 Base-Backbone interact. energy: -0.269 local terms energy: -90.915440 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -26.001 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: 490 Temperature: 1.250000 Total energy: -271.669091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.669091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.927917 (E_RNA) where: Base-Base interactions energy: -183.177 where: short stacking energy: -79.759 Base-Backbone interact. energy: -0.025 local terms energy: -88.726507 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -263.698470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.698470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.474423 (E_RNA) where: Base-Base interactions energy: -178.679 where: short stacking energy: -77.805 Base-Backbone interact. energy: 0.573 local terms energy: -86.368264 where: bonds (distance) C4'-P energy: -17.624 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -248.261936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.261936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.531659 (E_RNA) where: Base-Base interactions energy: -174.724 where: short stacking energy: -72.036 Base-Backbone interact. energy: -0.100 local terms energy: -73.707182 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -5.175 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -298.138890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.138890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.621825 (E_RNA) where: Base-Base interactions energy: -204.509 where: short stacking energy: -85.332 Base-Backbone interact. energy: -0.480 local terms energy: -93.632513 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -27.543 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: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -298.398819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.398819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.425759 (E_RNA) where: Base-Base interactions energy: -202.530 where: short stacking energy: -87.264 Base-Backbone interact. energy: -0.377 local terms energy: -95.519047 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -25.975 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: 5 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -289.235311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.235311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.431528 (E_RNA) where: Base-Base interactions energy: -199.736 where: short stacking energy: -88.741 Base-Backbone interact. energy: -0.290 local terms energy: -89.405701 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -288.542869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.542869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.649238 (E_RNA) where: Base-Base interactions energy: -199.370 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.212 local terms energy: -89.067774 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -284.608182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.608182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.655242 (E_RNA) where: Base-Base interactions energy: -203.071 where: short stacking energy: -84.234 Base-Backbone interact. energy: -0.002 local terms energy: -81.581690 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -20.020 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -23.358 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: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -275.726414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.726414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.730654 (E_RNA) where: Base-Base interactions energy: -189.847 where: short stacking energy: -84.208 Base-Backbone interact. energy: -0.005 local terms energy: -85.878318 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -26.804 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: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -282.482976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.482976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.893564 (E_RNA) where: Base-Base interactions energy: -198.141 where: short stacking energy: -86.239 Base-Backbone interact. energy: -0.021 local terms energy: -84.731272 where: bonds (distance) C4'-P energy: -15.132 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -24.807 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -271.523788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.523788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.750746 (E_RNA) where: Base-Base interactions energy: -185.214 where: short stacking energy: -73.702 Base-Backbone interact. energy: -0.465 local terms energy: -86.072489 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -266.302537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.302537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.694672 (E_RNA) where: Base-Base interactions energy: -184.239 where: short stacking energy: -77.890 Base-Backbone interact. energy: 0.510 local terms energy: -82.965829 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -13.685 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -255.670133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.670133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.772145 (E_RNA) where: Base-Base interactions energy: -179.315 where: short stacking energy: -74.334 Base-Backbone interact. energy: -0.275 local terms energy: -76.182311 where: bonds (distance) C4'-P energy: -14.875 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -21.903 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: 4 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -300.376761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.670732 (E_RNA) where: Base-Base interactions energy: -205.724 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.088 local terms energy: -94.858418 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -19.959 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -29.112 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -300.356278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.356278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.473302 (E_RNA) where: Base-Base interactions energy: -206.748 where: short stacking energy: -86.134 Base-Backbone interact. energy: -0.048 local terms energy: -93.677210 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -27.446 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: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -290.109261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.109261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.188634 (E_RNA) where: Base-Base interactions energy: -201.551 where: short stacking energy: -90.014 Base-Backbone interact. energy: -1.349 local terms energy: -87.288770 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -20.578 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: 492 Temperature: 1.050000 Total energy: -284.852746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.852746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.117378 (E_RNA) where: Base-Base interactions energy: -190.579 where: short stacking energy: -86.818 Base-Backbone interact. energy: 1.288 local terms energy: -95.825473 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -27.019 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: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -286.723385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.723385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.851286 (E_RNA) where: Base-Base interactions energy: -194.115 where: short stacking energy: -83.804 Base-Backbone interact. energy: -0.014 local terms energy: -92.722097 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -27.489 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: 3 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -279.416523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.416523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.613566 (E_RNA) where: Base-Base interactions energy: -196.788 where: short stacking energy: -84.877 Base-Backbone interact. energy: 0.955 local terms energy: -83.780176 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -25.354 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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -279.866078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.866078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.103020 (E_RNA) where: Base-Base interactions energy: -194.921 where: short stacking energy: -86.284 Base-Backbone interact. energy: -0.298 local terms energy: -84.884659 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -272.986474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.986474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.032848 (E_RNA) where: Base-Base interactions energy: -185.807 where: short stacking energy: -79.966 Base-Backbone interact. energy: -0.387 local terms energy: -86.838785 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -23.973 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -260.708755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.708755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.960355 (E_RNA) where: Base-Base interactions energy: -182.445 where: short stacking energy: -75.886 Base-Backbone interact. energy: -0.001 local terms energy: -78.513490 where: bonds (distance) C4'-P energy: -14.192 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -252.665516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.665516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.547169 (E_RNA) where: Base-Base interactions energy: -175.857 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.142 local terms energy: -77.547762 where: bonds (distance) C4'-P energy: -10.094 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -20.949 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: 1, replica: 4 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -307.159346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.159346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.184468 (E_RNA) where: Base-Base interactions energy: -213.031 where: short stacking energy: -95.879 Base-Backbone interact. energy: -0.004 local terms energy: -94.148923 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -28.525 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: 493 Temperature: 0.950000 Total energy: -301.383058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.383058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.538859 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -90.710 Base-Backbone interact. energy: -0.016 local terms energy: -96.525500 where: bonds (distance) C4'-P energy: -17.376 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -291.977492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.977492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.087864 (E_RNA) where: Base-Base interactions energy: -197.133 where: short stacking energy: -84.214 Base-Backbone interact. energy: -0.042 local terms energy: -94.912839 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -25.220 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -290.041154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.041154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.280419 (E_RNA) where: Base-Base interactions energy: -199.824 where: short stacking energy: -88.483 Base-Backbone interact. energy: -0.003 local terms energy: -90.453520 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -287.623322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.716335 (E_RNA) where: Base-Base interactions energy: -198.861 where: short stacking energy: -88.177 Base-Backbone interact. energy: -0.340 local terms energy: -88.516000 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -276.122913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.122913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.378803 (E_RNA) where: Base-Base interactions energy: -189.573 where: short stacking energy: -83.605 Base-Backbone interact. energy: -0.006 local terms energy: -86.799135 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -280.617557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.617557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.830290 (E_RNA) where: Base-Base interactions energy: -193.968 where: short stacking energy: -81.078 Base-Backbone interact. energy: -0.303 local terms energy: -86.559254 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -22.984 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: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -271.365938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.365938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.544007 (E_RNA) where: Base-Base interactions energy: -191.977 where: short stacking energy: -81.381 Base-Backbone interact. energy: -0.049 local terms energy: -79.518048 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -265.405702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.405702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.473423 (E_RNA) where: Base-Base interactions energy: -186.314 where: short stacking energy: -73.996 Base-Backbone interact. energy: 0.263 local terms energy: -79.422175 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -12.997 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -22.908 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: 7 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -245.967935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.967935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.744778 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -78.827 Base-Backbone interact. energy: -0.023 local terms energy: -75.854955 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -9.139 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -24.726 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -305.921089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.921089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.067442 (E_RNA) where: Base-Base interactions energy: -210.473 where: short stacking energy: -93.531 Base-Backbone interact. energy: -0.340 local terms energy: -95.254664 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -28.870 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: 494 Temperature: 0.950000 Total energy: -301.067655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.067655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.199183 (E_RNA) where: Base-Base interactions energy: -207.287 where: short stacking energy: -89.193 Base-Backbone interact. energy: -0.001 local terms energy: -93.910852 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -28.041 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -296.438841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.438841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.636018 (E_RNA) where: Base-Base interactions energy: -198.074 where: short stacking energy: -83.298 Base-Backbone interact. energy: -0.686 local terms energy: -97.875766 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -287.690347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.690347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.834755 (E_RNA) where: Base-Base interactions energy: -193.616 where: short stacking energy: -83.955 Base-Backbone interact. energy: -0.127 local terms energy: -94.091297 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -27.114 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: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -290.635973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.635973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.673529 (E_RNA) where: Base-Base interactions energy: -200.621 where: short stacking energy: -86.523 Base-Backbone interact. energy: -0.001 local terms energy: -90.051945 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -27.037 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: 494 Temperature: 1.150000 Total energy: -275.124318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.124318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.215379 (E_RNA) where: Base-Base interactions energy: -184.783 where: short stacking energy: -77.097 Base-Backbone interact. energy: -0.263 local terms energy: -90.169491 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -27.507 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -277.748221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.748221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.873143 (E_RNA) where: Base-Base interactions energy: -188.706 where: short stacking energy: -78.039 Base-Backbone interact. energy: -0.343 local terms energy: -88.824129 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -276.598751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.598751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.939984 (E_RNA) where: Base-Base interactions energy: -188.812 where: short stacking energy: -76.709 Base-Backbone interact. energy: -0.064 local terms energy: -88.064464 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -26.847 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -268.237147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.237147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.534562 (E_RNA) where: Base-Base interactions energy: -189.862 where: short stacking energy: -80.281 Base-Backbone interact. energy: -0.237 local terms energy: -78.435825 where: bonds (distance) C4'-P energy: -11.675 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -18.787 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -25.958 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: 1 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -219.730979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.730979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.652899 (E_RNA) where: Base-Base interactions energy: -143.027 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.114 local terms energy: -79.511181 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -19.756 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -302.910855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.910855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.018306 (E_RNA) where: Base-Base interactions energy: -207.990 where: short stacking energy: -95.785 Base-Backbone interact. energy: -0.108 local terms energy: -94.920074 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -296.229309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.229309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.236610 (E_RNA) where: Base-Base interactions energy: -202.053 where: short stacking energy: -91.804 Base-Backbone interact. energy: -0.045 local terms energy: -94.139152 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -27.017 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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -294.952945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.952945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.152324 (E_RNA) where: Base-Base interactions energy: -205.890 where: short stacking energy: -80.931 Base-Backbone interact. energy: -0.022 local terms energy: -89.240919 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -292.976870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.976870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.080806 (E_RNA) where: Base-Base interactions energy: -198.533 where: short stacking energy: -86.243 Base-Backbone interact. energy: -0.103 local terms energy: -94.445535 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -285.809113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.809113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.874368 (E_RNA) where: Base-Base interactions energy: -199.170 where: short stacking energy: -81.474 Base-Backbone interact. energy: -0.007 local terms energy: -86.697662 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -287.184566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.184566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.403934 (E_RNA) where: Base-Base interactions energy: -193.504 where: short stacking energy: -80.965 Base-Backbone interact. energy: -0.576 local terms energy: -93.323741 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -262.125467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.125467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.405887 (E_RNA) where: Base-Base interactions energy: -182.149 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.007 local terms energy: -80.250389 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -22.833 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: 7 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -274.866536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.866536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.100577 (E_RNA) where: Base-Base interactions energy: -182.734 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.002 local terms energy: -92.364889 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -25.608 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: 3 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -260.373106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.373106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.884033 (E_RNA) where: Base-Base interactions energy: -176.777 where: short stacking energy: -74.742 Base-Backbone interact. energy: -0.984 local terms energy: -83.122806 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -26.250 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: -255.435986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.435986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.553402 (E_RNA) where: Base-Base interactions energy: -182.561 where: short stacking energy: -74.887 Base-Backbone interact. energy: -0.157 local terms energy: -72.836107 where: bonds (distance) C4'-P energy: -7.912 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -21.404 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: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -303.912767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.912767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.939991 (E_RNA) where: Base-Base interactions energy: -209.218 where: short stacking energy: -89.083 Base-Backbone interact. energy: -0.056 local terms energy: -94.665987 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -28.045 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: 496 Temperature: 0.950000 Total energy: -302.673353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.673353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.682681 (E_RNA) where: Base-Base interactions energy: -207.861 where: short stacking energy: -90.192 Base-Backbone interact. energy: -0.100 local terms energy: -94.720965 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -27.755 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: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -298.506586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.506586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.778182 (E_RNA) where: Base-Base interactions energy: -206.815 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.003 local terms energy: -91.960583 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -25.968 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: 9 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -292.319002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.319002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.402219 (E_RNA) where: Base-Base interactions energy: -205.206 where: short stacking energy: -92.054 Base-Backbone interact. energy: -0.000 local terms energy: -87.195524 where: bonds (distance) C4'-P energy: -11.994 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -284.684173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.684173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.002362 (E_RNA) where: Base-Base interactions energy: -190.674 where: short stacking energy: -85.519 Base-Backbone interact. energy: 1.918 local terms energy: -96.246458 where: bonds (distance) C4'-P energy: -18.444 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -25.092 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: 6 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -284.067709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.067709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.453958 (E_RNA) where: Base-Base interactions energy: -190.763 where: short stacking energy: -82.660 Base-Backbone interact. energy: -0.079 local terms energy: -93.612494 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -277.051201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.051201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.559417 (E_RNA) where: Base-Base interactions energy: -187.732 where: short stacking energy: -78.542 Base-Backbone interact. energy: -0.017 local terms energy: -89.810643 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -22.731 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -239.615702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.615702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678245 (E_RNA) where: Base-Base interactions energy: -167.533 where: short stacking energy: -62.239 Base-Backbone interact. energy: -0.504 local terms energy: -71.640835 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -16.024 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: 1 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -263.925908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.925908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.925908 (E_RNA) where: Base-Base interactions energy: -184.857 where: short stacking energy: -74.609 Base-Backbone interact. energy: -0.070 local terms energy: -78.998802 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -20.577 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: 10, replica: 3 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -228.128336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.128336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.016084 (E_RNA) where: Base-Base interactions energy: -153.427 where: short stacking energy: -66.549 Base-Backbone interact. energy: 0.718 local terms energy: -77.307388 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -8.091 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 1.888 (S_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: 497 Temperature: 0.900000 Total energy: -303.767580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.767580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.905119 (E_RNA) where: Base-Base interactions energy: -204.299 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.097 local terms energy: -99.509120 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -27.582 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -296.922428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.922428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.194801 (E_RNA) where: Base-Base interactions energy: -203.363 where: short stacking energy: -89.098 Base-Backbone interact. energy: -0.163 local terms energy: -93.668342 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -28.825 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: 497 Temperature: 1.000000 Total energy: -293.105484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.105484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.424339 (E_RNA) where: Base-Base interactions energy: -198.741 where: short stacking energy: -86.688 Base-Backbone interact. energy: -0.678 local terms energy: -94.004538 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -291.263101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.263101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.293248 (E_RNA) where: Base-Base interactions energy: -203.134 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.085 local terms energy: -88.074395 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -27.625 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: 9 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -291.364862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.364862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.479757 (E_RNA) where: Base-Base interactions energy: -206.085 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.011 local terms energy: -85.383500 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -19.688 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -25.333 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: 7 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -284.090828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.090828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.119438 (E_RNA) where: Base-Base interactions energy: -202.100 where: short stacking energy: -88.195 Base-Backbone interact. energy: 0.466 local terms energy: -82.485847 where: bonds (distance) C4'-P energy: -9.159 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -278.049462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.049462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.095212 (E_RNA) where: Base-Base interactions energy: -186.134 where: short stacking energy: -76.207 Base-Backbone interact. energy: -0.005 local terms energy: -91.955836 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -23.393 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: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -275.076936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.076936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.148452 (E_RNA) where: Base-Base interactions energy: -191.449 where: short stacking energy: -79.482 Base-Backbone interact. energy: 0.287 local terms energy: -83.985932 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -22.989 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: 497 Temperature: 1.300000 Total energy: -243.610842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.610842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.738217 (E_RNA) where: Base-Base interactions energy: -166.988 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.673 local terms energy: -76.076482 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -9.468 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -21.827 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: 3 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -268.599036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.599036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.697642 (E_RNA) where: Base-Base interactions energy: -188.751 where: short stacking energy: -79.986 Base-Backbone interact. energy: 0.025 local terms energy: -79.971694 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -9.638 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -27.037 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: 1, replica: 8 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -299.075640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.075640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.282860 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -87.425 Base-Backbone interact. energy: -0.003 local terms energy: -92.840072 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -25.912 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: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -298.203409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.203409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.263783 (E_RNA) where: Base-Base interactions energy: -204.644 where: short stacking energy: -93.946 Base-Backbone interact. energy: -0.059 local terms energy: -93.561119 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -26.799 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: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -301.279596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.279596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.359165 (E_RNA) where: Base-Base interactions energy: -208.652 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.313 local terms energy: -92.393824 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -16.133 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -26.660 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -290.382396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.382396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.558742 (E_RNA) where: Base-Base interactions energy: -200.051 where: short stacking energy: -83.587 Base-Backbone interact. energy: -0.004 local terms energy: -90.504213 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -18.792 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -283.067480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.067480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.394850 (E_RNA) where: Base-Base interactions energy: -196.356 where: short stacking energy: -82.782 Base-Backbone interact. energy: -0.100 local terms energy: -86.939602 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -274.006948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.006948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.266374 (E_RNA) where: Base-Base interactions energy: -184.231 where: short stacking energy: -79.512 Base-Backbone interact. energy: -0.184 local terms energy: -89.851027 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -24.059 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: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -276.205714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.205714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.209026 (E_RNA) where: Base-Base interactions energy: -197.959 where: short stacking energy: -86.245 Base-Backbone interact. energy: -0.008 local terms energy: -78.241127 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -23.113 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: 498 Temperature: 1.250000 Total energy: -273.483694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.483694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.723979 (E_RNA) where: Base-Base interactions energy: -191.111 where: short stacking energy: -79.910 Base-Backbone interact. energy: -0.367 local terms energy: -82.245513 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -265.637475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.637475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.032275 (E_RNA) where: Base-Base interactions energy: -178.636 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.076 local terms energy: -87.319694 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -26.217 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: 10, replica: 2 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -263.119750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.119750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.175888 (E_RNA) where: Base-Base interactions energy: -184.465 where: short stacking energy: -76.490 Base-Backbone interact. energy: -0.014 local terms energy: -78.697267 where: bonds (distance) C4'-P energy: -9.576 bonds (distance) P-C4' energy: -13.159 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -24.879 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -299.590213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.590213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.789347 (E_RNA) where: Base-Base interactions energy: -206.977 where: short stacking energy: -84.927 Base-Backbone interact. energy: -0.046 local terms energy: -92.766731 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -25.801 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: 2, replica: 10 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -291.670132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.670132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.749273 (E_RNA) where: Base-Base interactions energy: -197.775 where: short stacking energy: -82.851 Base-Backbone interact. energy: -0.237 local terms energy: -93.737729 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -26.361 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: 499 Temperature: 1.000000 Total energy: -290.884708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.884708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.103511 (E_RNA) where: Base-Base interactions energy: -197.157 where: short stacking energy: -84.598 Base-Backbone interact. energy: -0.038 local terms energy: -93.908314 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -24.831 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: 499 Temperature: 1.050000 Total energy: -289.714886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.714886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.736924 (E_RNA) where: Base-Base interactions energy: -200.911 where: short stacking energy: -79.615 Base-Backbone interact. energy: -0.003 local terms energy: -88.822696 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -23.742 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: 5, replica: 4 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -290.609872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.609872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.727069 (E_RNA) where: Base-Base interactions energy: -203.987 where: short stacking energy: -87.483 Base-Backbone interact. energy: 1.189 local terms energy: -87.929101 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -26.876 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: 499 Temperature: 1.150000 Total energy: -284.022323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.022323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.202260 (E_RNA) where: Base-Base interactions energy: -199.867 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.103 local terms energy: -84.232307 where: bonds (distance) C4'-P energy: -16.150 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -277.402780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.402780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.609321 (E_RNA) where: Base-Base interactions energy: -203.041 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.729 local terms energy: -73.839573 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -24.095 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: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -270.754733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.754733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.976809 (E_RNA) where: Base-Base interactions energy: -185.934 where: short stacking energy: -74.230 Base-Backbone interact. energy: -0.001 local terms energy: -85.041513 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -25.249 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: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -265.591562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.591562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.975522 (E_RNA) where: Base-Base interactions energy: -178.723 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.008 local terms energy: -87.244166 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -25.145 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -275.609622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.609622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.909846 (E_RNA) where: Base-Base interactions energy: -191.653 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.122 local terms energy: -84.135481 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -9.099 tors. eta vs tors. theta energy: -27.233 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: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -303.963531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.963531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.268299 (E_RNA) where: Base-Base interactions energy: -208.675 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.301 local terms energy: -95.292292 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -297.419721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.419721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.459991 (E_RNA) where: Base-Base interactions energy: -202.519 where: short stacking energy: -86.764 Base-Backbone interact. energy: -0.001 local terms energy: -94.939822 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -298.781578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.781578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.796849 (E_RNA) where: Base-Base interactions energy: -206.434 where: short stacking energy: -88.430 Base-Backbone interact. energy: -0.597 local terms energy: -91.765769 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -25.057 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: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -298.751639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.751639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.893329 (E_RNA) where: Base-Base interactions energy: -204.926 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.280 local terms energy: -93.687436 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -26.103 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -285.155204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.155204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.483344 (E_RNA) where: Base-Base interactions energy: -189.395 where: short stacking energy: -84.945 Base-Backbone interact. energy: -0.047 local terms energy: -96.042045 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -28.719 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: 4 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -283.055091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.055091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.189845 (E_RNA) where: Base-Base interactions energy: -195.292 where: short stacking energy: -84.278 Base-Backbone interact. energy: -0.004 local terms energy: -87.894426 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -24.675 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -276.914851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.914851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.054543 (E_RNA) where: Base-Base interactions energy: -198.203 where: short stacking energy: -85.443 Base-Backbone interact. energy: -0.057 local terms energy: -78.795010 where: bonds (distance) C4'-P energy: -13.414 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -24.207 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -276.419192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.419192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.702263 (E_RNA) where: Base-Base interactions energy: -190.056 where: short stacking energy: -81.604 Base-Backbone interact. energy: -0.098 local terms energy: -86.548868 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -10.839 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -28.398 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: 2 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -273.749543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.749543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.899861 (E_RNA) where: Base-Base interactions energy: -186.973 where: short stacking energy: -82.014 Base-Backbone interact. energy: -0.008 local terms energy: -86.919758 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -25.258 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: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -280.510430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.510430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.537211 (E_RNA) where: Base-Base interactions energy: -192.690 where: short stacking energy: -74.424 Base-Backbone interact. energy: -0.002 local terms energy: -87.845085 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -26.276 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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -302.681546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.681546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.709651 (E_RNA) where: Base-Base interactions energy: -203.770 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.004 local terms energy: -98.935823 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -297.806146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.806146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.967780 (E_RNA) where: Base-Base interactions energy: -203.937 where: short stacking energy: -84.250 Base-Backbone interact. energy: -0.084 local terms energy: -93.947240 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -17.357 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -25.383 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: 10 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -291.415047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.415047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.458584 (E_RNA) where: Base-Base interactions energy: -203.571 where: short stacking energy: -86.525 Base-Backbone interact. energy: -0.173 local terms energy: -87.714453 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -25.595 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: 501 Temperature: 1.050000 Total energy: -300.519091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.519091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.564369 (E_RNA) where: Base-Base interactions energy: -203.838 where: short stacking energy: -87.804 Base-Backbone interact. energy: -0.004 local terms energy: -96.722184 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -28.983 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: 5 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -287.124126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.124126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.252955 (E_RNA) where: Base-Base interactions energy: -197.331 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.012 local terms energy: -89.909891 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -15.970 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -26.422 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: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -277.955844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.955844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.542995 (E_RNA) where: Base-Base interactions energy: -185.304 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.222 local terms energy: -93.016644 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -25.021 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -274.834051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.834051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.012178 (E_RNA) where: Base-Base interactions energy: -191.096 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.015 local terms energy: -83.901074 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -277.618008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.618008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.235504 (E_RNA) where: Base-Base interactions energy: -194.842 where: short stacking energy: -80.108 Base-Backbone interact. energy: -0.183 local terms energy: -83.211034 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -24.267 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: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -267.820291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.820291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.214721 (E_RNA) where: Base-Base interactions energy: -184.140 where: short stacking energy: -78.976 Base-Backbone interact. energy: -0.042 local terms energy: -84.032701 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -261.733080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.733080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.983414 (E_RNA) where: Base-Base interactions energy: -186.753 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.023 local terms energy: -75.206946 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -25.917 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) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 11426039 moves confirmed later: 12393267 all moves confirmed: 23819306 percent of confirmed moves: 2.977413 current total energy: -266.102954 recalc. total energy: -266.102954 replica 8 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 11533689 moves confirmed later: 12529931 all moves confirmed: 24063620 percent of confirmed moves: 3.007953 current total energy: -264.053310 recalc. total energy: -264.053310 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 11675849 moves confirmed later: 12685358 all moves confirmed: 24361207 percent of confirmed moves: 3.045151 current total energy: -265.568508 recalc. total energy: -265.568508 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 11668690 moves confirmed later: 12695912 all moves confirmed: 24364602 percent of confirmed moves: 3.045575 current total energy: -259.859068 recalc. total energy: -259.859068 replica 3 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 11313819 moves confirmed later: 12252955 all moves confirmed: 23566774 percent of confirmed moves: 2.945847 current total energy: -268.022148 recalc. total energy: -268.022148 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 11644843 moves confirmed later: 12677611 all moves confirmed: 24322454 percent of confirmed moves: 3.040307 current total energy: -261.692853 recalc. total energy: -261.692853 replica 2 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 11490311 moves confirmed later: 12484727 all moves confirmed: 23975038 percent of confirmed moves: 2.996880 current total energy: -220.967251 recalc. total energy: -220.967251 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 11509106 moves confirmed later: 12496101 all moves confirmed: 24005207 percent of confirmed moves: 3.000651 current total energy: -221.697228 recalc. total energy: -221.697228 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 11746675 moves confirmed later: 12769784 all moves confirmed: 24516459 percent of confirmed moves: 3.064557 current total energy: -214.783104 recalc. total energy: -214.783104 replica 9 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 11412835 moves confirmed later: 12379313 all moves confirmed: 23792148 percent of confirmed moves: 2.974019 current total energy: -207.876668 recalc. total energy: -207.876668 out arg RESULTS//1/BECN1-d7b6d9eb_01 Time of doing 8000000 iterations: 5873.332 seconds