SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 8 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU 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 12 nucleotides chain B contains 12 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: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU 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 12 nucleotides chain B contains 12 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: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.964 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU 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 12 nucleotides chain B contains 12 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: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.029 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU 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 12 nucleotides chain B contains 12 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: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.093 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU 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 12 nucleotides chain B contains 12 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: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.157 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU 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 12 nucleotides chain B contains 12 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: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.221 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU 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 12 nucleotides chain B contains 12 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: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.286 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-87a4b240/inputs/seq.fa: 2 curr_seq: _AAAACCCCUUUU_ curr_seq: _AAAACCCCUUUU_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: AAAACCCCUUUU chainId: B, chainSeq: AAAACCCCUUUU 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 12 nucleotides chain B contains 12 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: _((((....((((_ chain: 2: _))))....))))_ nucl1: 11, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 13 nucl1: 10, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 14 nucl1: 9, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 15 nucl1: 8, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 16 nucl1: 3, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 21 nucl1: 2, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 1, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 0, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 24 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 24.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 24.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 800000 trajectory write in every 1600 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 8 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.964286 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.028571 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.092857 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.157143 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.221429 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.285714 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 114.023437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 114.023437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -14.529339 (E_RNA) where: Base-Base interactions energy: -0.276 where: short stacking energy: -0.276 Base-Backbone interact. energy: -0.000 local terms energy: -89.902165 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 128.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 75.649 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -88.643385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.643385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.474920 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -27.022 Base-Backbone interact. energy: -0.222 local terms energy: -53.333143 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -12.198 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 20.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.964286 Total energy: -87.464413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.464413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.629622 (E_RNA) where: Base-Base interactions energy: -55.998 where: short stacking energy: -39.023 Base-Backbone interact. energy: -0.695 local terms energy: -74.971730 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -7.966 Dist. restrs. and SS energy: 44.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.028571 Total energy: -79.649713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.477284 (E_RNA) where: Base-Base interactions energy: -56.406 where: short stacking energy: -29.251 Base-Backbone interact. energy: 0.196 local terms energy: -53.517652 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -6.727 tors. eta vs tors. theta energy: -4.756 Dist. restrs. and SS energy: 29.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.092857 Total energy: -99.811469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.811469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.139327 (E_RNA) where: Base-Base interactions energy: -60.869 where: short stacking energy: -25.823 Base-Backbone interact. energy: -1.005 local terms energy: -63.596912 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 25.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.157143 Total energy: -92.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.191898 (E_RNA) where: Base-Base interactions energy: -52.656 where: short stacking energy: -29.833 Base-Backbone interact. energy: -0.266 local terms energy: -58.518393 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -7.010 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 16.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.221429 Total energy: -111.062643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.062643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.037249 (E_RNA) where: Base-Base interactions energy: -57.160 where: short stacking energy: -27.739 Base-Backbone interact. energy: -0.167 local terms energy: -61.987710 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -10.434 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 7.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.285714 Total energy: -51.502946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.502946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.848661 (E_RNA) where: Base-Base interactions energy: -34.682 where: short stacking energy: -33.506 Base-Backbone interact. energy: -0.032 local terms energy: -58.221630 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -6.335 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 41.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -51.982757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -51.982757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.492599 (E_RNA) where: Base-Base interactions energy: -41.464 where: short stacking energy: -23.048 Base-Backbone interact. energy: 1.120 local terms energy: -45.848986 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 32.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -125.145633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.145633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.715700 (E_RNA) where: Base-Base interactions energy: -81.264 where: short stacking energy: -26.382 Base-Backbone interact. energy: -0.056 local terms energy: -59.382889 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -4.483 Dist. restrs. and SS energy: 8.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.987 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.964286 Total energy: -82.278742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.278742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.385429 (E_RNA) where: Base-Base interactions energy: -51.597 where: short stacking energy: -30.593 Base-Backbone interact. energy: -0.355 local terms energy: -52.433543 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: 1.559 Dist. restrs. and SS energy: 22.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.028571 Total energy: -104.465247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.465247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.762899 (E_RNA) where: Base-Base interactions energy: -61.494 where: short stacking energy: -39.095 Base-Backbone interact. energy: -0.515 local terms energy: -64.753519 where: bonds (distance) C4'-P energy: -14.727 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -4.458 Dist. restrs. and SS energy: 22.298 (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: 5 ===================================== Write number: 3 Temperature: 1.092857 Total energy: -125.663753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.663753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.879855 (E_RNA) where: Base-Base interactions energy: -77.839 where: short stacking energy: -35.780 Base-Backbone interact. energy: -0.234 local terms energy: -60.029593 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -9.923 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 12.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.157143 Total energy: -123.058136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.058136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.863089 (E_RNA) where: Base-Base interactions energy: -84.612 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.758 local terms energy: -53.329777 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -17.981 flat angles C4'-P-C4' energy: 0.033 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 13.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.221429 Total energy: -108.592438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.931422 (E_RNA) where: Base-Base interactions energy: -65.545 where: short stacking energy: -25.417 Base-Backbone interact. energy: -0.030 local terms energy: -50.356792 where: bonds (distance) C4'-P energy: -12.128 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -12.269 flat angles P-C4'-P energy: -3.756 tors. eta vs tors. theta energy: -4.926 Dist. restrs. and SS energy: 7.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.285714 Total energy: -104.515837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.515837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.175807 (E_RNA) where: Base-Base interactions energy: -56.726 where: short stacking energy: -21.200 Base-Backbone interact. energy: -0.943 local terms energy: -53.506394 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -18.029 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -2.543 tors. eta vs tors. theta energy: -4.526 Dist. restrs. and SS energy: 6.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -62.146680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.445559 (E_RNA) where: Base-Base interactions energy: -41.292 where: short stacking energy: -20.953 Base-Backbone interact. energy: 1.463 local terms energy: -45.432598 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -8.033 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: -0.155 Dist. restrs. and SS energy: 19.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -164.103321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.103321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.768404 (E_RNA) where: Base-Base interactions energy: -111.604 where: short stacking energy: -48.992 Base-Backbone interact. energy: -0.192 local terms energy: -69.686722 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 7.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 9.714 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.964286 Total energy: -133.779265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.779265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.704028 (E_RNA) where: Base-Base interactions energy: -82.744 where: short stacking energy: -39.448 Base-Backbone interact. energy: 0.128 local terms energy: -65.423589 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -11.242 Dist. restrs. and SS energy: 13.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.028571 Total energy: -132.391675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.391675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.259337 (E_RNA) where: Base-Base interactions energy: -81.371 where: short stacking energy: -29.309 Base-Backbone interact. energy: -0.229 local terms energy: -63.272554 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -3.616 Dist. restrs. and SS energy: 9.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.092857 Total energy: -93.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.628920 (E_RNA) where: Base-Base interactions energy: -39.211 where: short stacking energy: -31.805 Base-Backbone interact. energy: -0.269 local terms energy: -67.617643 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -1.392 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -122.725135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.725135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.696726 (E_RNA) where: Base-Base interactions energy: -75.956 where: short stacking energy: -29.500 Base-Backbone interact. energy: -0.207 local terms energy: -51.533374 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 4.972 (S_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: 1.221429 Total energy: -135.923216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.923216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.627632 (E_RNA) where: Base-Base interactions energy: -83.526 where: short stacking energy: -34.155 Base-Backbone interact. energy: -0.059 local terms energy: -62.641596 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -7.145 Dist. restrs. and SS energy: 6.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.600 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.285714 Total energy: -134.710353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.983850 (E_RNA) where: Base-Base interactions energy: -93.724 where: short stacking energy: -36.088 Base-Backbone interact. energy: -0.225 local terms energy: -44.034663 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -8.619 flat angles P-C4'-P energy: -4.251 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 3.273 (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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -89.565366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.565366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.044206 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -13.573 Base-Backbone interact. energy: -0.800 local terms energy: -53.937017 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -5.682 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -175.725814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.725814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.959719 (E_RNA) where: Base-Base interactions energy: -110.929 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.189 local terms energy: -71.778878 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -10.245 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.937 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.964286 Total energy: -153.996718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.996718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.230674 (E_RNA) where: Base-Base interactions energy: -97.577 where: short stacking energy: -30.466 Base-Backbone interact. energy: -0.263 local terms energy: -62.361845 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -12.882 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 5.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.028571 Total energy: -144.337024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.337024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.654083 (E_RNA) where: Base-Base interactions energy: -103.139 where: short stacking energy: -36.727 Base-Backbone interact. energy: -0.362 local terms energy: -52.252813 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -6.753 tors. eta vs tors. theta energy: -3.581 Dist. restrs. and SS energy: 8.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -115.538819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.538819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.524367 (E_RNA) where: Base-Base interactions energy: -70.826 where: short stacking energy: -39.010 Base-Backbone interact. energy: -0.206 local terms energy: -54.491668 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 9.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.157143 Total energy: -80.804675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.804675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.090077 (E_RNA) where: Base-Base interactions energy: -49.532 where: short stacking energy: -20.598 Base-Backbone interact. energy: -0.261 local terms energy: -45.818905 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -11.184 flat angles P-C4'-P energy: -5.890 tors. eta vs tors. theta energy: 2.723 Dist. restrs. and SS energy: 12.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.221429 Total energy: -152.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154208 (E_RNA) where: Base-Base interactions energy: -100.801 where: short stacking energy: -36.074 Base-Backbone interact. energy: -0.494 local terms energy: -54.900775 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -2.573 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -131.230425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.230425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.950599 (E_RNA) where: Base-Base interactions energy: -84.199 where: short stacking energy: -32.725 Base-Backbone interact. energy: -0.259 local terms energy: -55.278148 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -10.441 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 4.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.786 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -85.614030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.614030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.401736 (E_RNA) where: Base-Base interactions energy: -50.237 where: short stacking energy: -11.620 Base-Backbone interact. energy: -0.392 local terms energy: -44.594363 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -10.519 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -0.698 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -175.931940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.931940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.448592 (E_RNA) where: Base-Base interactions energy: -117.993 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.074 local terms energy: -63.052665 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -6.630 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.964286 Total energy: -170.143666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.143666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.976694 (E_RNA) where: Base-Base interactions energy: -107.512 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.362 local terms energy: -66.007896 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -10.765 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -165.534579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.534579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.066996 (E_RNA) where: Base-Base interactions energy: -98.393 where: short stacking energy: -40.954 Base-Backbone interact. energy: -0.390 local terms energy: -79.284459 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 12.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -118.501172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.501172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.063188 (E_RNA) where: Base-Base interactions energy: -76.454 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.713 local terms energy: -53.880096 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: 0.755 Dist. restrs. and SS energy: 10.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.157143 Total energy: -180.818099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.818099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.530608 (E_RNA) where: Base-Base interactions energy: -129.124 where: short stacking energy: -50.455 Base-Backbone interact. energy: -0.005 local terms energy: -53.676781 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -10.864 flat angles P-C4'-P energy: -3.421 tors. eta vs tors. theta energy: -11.078 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.221429 Total energy: -97.383080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.383080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.008095 (E_RNA) where: Base-Base interactions energy: -50.759 where: short stacking energy: -23.979 Base-Backbone interact. energy: -0.309 local terms energy: -59.395924 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 11.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.285714 Total energy: -97.177631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.759694 (E_RNA) where: Base-Base interactions energy: -63.412 where: short stacking energy: -27.447 Base-Backbone interact. energy: 1.264 local terms energy: -50.191668 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 14.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -145.232103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.232103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.631913 (E_RNA) where: Base-Base interactions energy: -96.906 where: short stacking energy: -47.710 Base-Backbone interact. energy: -0.045 local terms energy: -54.431252 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -9.847 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -194.187133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.187133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.551320 (E_RNA) where: Base-Base interactions energy: -122.624 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.128 local terms energy: -75.096050 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.964286 Total energy: -179.343427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.343427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.098298 (E_RNA) where: Base-Base interactions energy: -124.176 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.296 local terms energy: -62.100672 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -9.744 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -8.081 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -156.375278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.375278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.420552 (E_RNA) where: Base-Base interactions energy: -106.696 where: short stacking energy: -34.581 Base-Backbone interact. energy: -0.886 local terms energy: -54.990352 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -10.781 flat angles C4'-P-C4' energy: -11.318 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.092857 Total energy: -199.201063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.201063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.331128 (E_RNA) where: Base-Base interactions energy: -132.720 where: short stacking energy: -48.546 Base-Backbone interact. energy: -0.281 local terms energy: -66.330460 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -7.777 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: 6 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -108.964956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.964956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.084346 (E_RNA) where: Base-Base interactions energy: -65.116 where: short stacking energy: -24.781 Base-Backbone interact. energy: -0.262 local terms energy: -53.594184 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -6.504 tors. eta vs tors. theta energy: -5.359 Dist. restrs. and SS energy: 9.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -95.382029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.382029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.260280 (E_RNA) where: Base-Base interactions energy: -49.999 where: short stacking energy: -26.356 Base-Backbone interact. energy: -0.682 local terms energy: -58.655316 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 12.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -98.879879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.879879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.056884 (E_RNA) where: Base-Base interactions energy: -61.118 where: short stacking energy: -20.847 Base-Backbone interact. energy: -0.258 local terms energy: -46.297372 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -11.631 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -1.958 tors. eta vs tors. theta energy: -1.550 Dist. restrs. and SS energy: 8.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -132.311245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.311245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.449895 (E_RNA) where: Base-Base interactions energy: -94.208 where: short stacking energy: -33.581 Base-Backbone interact. energy: -0.204 local terms energy: -46.268787 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -4.510 flat angles P-C4'-P energy: -9.378 tors. eta vs tors. theta energy: -7.295 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -203.201434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.201434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.629719 (E_RNA) where: Base-Base interactions energy: -138.860 where: short stacking energy: -60.783 Base-Backbone interact. energy: 1.340 local terms energy: -68.892416 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -17.854 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.783 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.964286 Total energy: -177.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.424230 (E_RNA) where: Base-Base interactions energy: -119.337 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.337 local terms energy: -61.962488 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.028571 Total energy: -197.836853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.836853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.052576 (E_RNA) where: Base-Base interactions energy: -130.618 where: short stacking energy: -51.468 Base-Backbone interact. energy: -0.519 local terms energy: -66.916150 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -9.699 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -163.770931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.770931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.412703 (E_RNA) where: Base-Base interactions energy: -112.412 where: short stacking energy: -46.646 Base-Backbone interact. energy: -1.029 local terms energy: -57.455652 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -9.205 Dist. restrs. and SS energy: 6.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -131.122731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.122731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.640258 (E_RNA) where: Base-Base interactions energy: -81.209 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.193 local terms energy: -55.470458 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -7.218 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -7.303 Dist. restrs. and SS energy: 4.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -101.151829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.151829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.228963 (E_RNA) where: Base-Base interactions energy: -54.329 where: short stacking energy: -23.829 Base-Backbone interact. energy: 0.190 local terms energy: -57.090137 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -143.935958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.935958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.520036 (E_RNA) where: Base-Base interactions energy: -93.185 where: short stacking energy: -45.661 Base-Backbone interact. energy: 0.549 local terms energy: -61.792163 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 9.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -93.707708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.707708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.384080 (E_RNA) where: Base-Base interactions energy: -60.852 where: short stacking energy: -12.030 Base-Backbone interact. energy: 1.264 local terms energy: -43.269705 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -3.370 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -198.827127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.463858 (E_RNA) where: Base-Base interactions energy: -126.014 where: short stacking energy: -50.900 Base-Backbone interact. energy: -0.147 local terms energy: -73.834547 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -14.285 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.964286 Total energy: -206.290344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.290344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.734280 (E_RNA) where: Base-Base interactions energy: -137.491 where: short stacking energy: -56.526 Base-Backbone interact. energy: -0.026 local terms energy: -69.217073 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -14.720 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: 3, replica: 5 ===================================== Write number: 9 Temperature: 1.028571 Total energy: -176.977377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.977377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.437782 (E_RNA) where: Base-Base interactions energy: -111.306 where: short stacking energy: -38.928 Base-Backbone interact. energy: 0.256 local terms energy: -71.395340 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -11.148 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -11.892 Dist. restrs. and SS energy: 3.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -155.370411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.370411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.336688 (E_RNA) where: Base-Base interactions energy: -101.351 where: short stacking energy: -41.797 Base-Backbone interact. energy: -1.157 local terms energy: -59.512945 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -10.290 flat angles P-C4'-P energy: -8.558 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -138.983898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.983898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.354905 (E_RNA) where: Base-Base interactions energy: -85.160 where: short stacking energy: -34.741 Base-Backbone interact. energy: -0.379 local terms energy: -64.926252 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -5.320 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -166.311432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.311432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.602981 (E_RNA) where: Base-Base interactions energy: -108.751 where: short stacking energy: -32.847 Base-Backbone interact. energy: 0.618 local terms energy: -61.860731 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -8.792 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -123.925633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.925633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.044429 (E_RNA) where: Base-Base interactions energy: -74.268 where: short stacking energy: -29.082 Base-Backbone interact. energy: -0.170 local terms energy: -56.649128 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 7.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -108.899757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.899757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.743626 (E_RNA) where: Base-Base interactions energy: -70.907 where: short stacking energy: -25.757 Base-Backbone interact. energy: -0.303 local terms energy: -49.534288 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -7.670 flat angles P-C4'-P energy: -9.482 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 11.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -212.876895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.876895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.424895 (E_RNA) where: Base-Base interactions energy: -140.498 where: short stacking energy: -63.291 Base-Backbone interact. energy: -0.097 local terms energy: -72.830260 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -16.138 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: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -195.813655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.813655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.656496 (E_RNA) where: Base-Base interactions energy: -131.503 where: short stacking energy: -56.088 Base-Backbone interact. energy: -0.132 local terms energy: -66.021638 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -10.007 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: -12.991 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.028571 Total energy: -166.096442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.096442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.848318 (E_RNA) where: Base-Base interactions energy: -102.180 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.777 local terms energy: -69.915102 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 5.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -160.057421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.057421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.929967 (E_RNA) where: Base-Base interactions energy: -110.635 where: short stacking energy: -34.333 Base-Backbone interact. energy: -0.420 local terms energy: -54.407625 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -7.170 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -11.568 Dist. restrs. and SS energy: 3.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -159.986081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.986081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.752083 (E_RNA) where: Base-Base interactions energy: -104.263 where: short stacking energy: -36.276 Base-Backbone interact. energy: -0.313 local terms energy: -57.185917 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -7.328 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -119.312227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.312227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.471866 (E_RNA) where: Base-Base interactions energy: -79.537 where: short stacking energy: -23.900 Base-Backbone interact. energy: -0.196 local terms energy: -54.738973 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -6.077 Dist. restrs. and SS energy: 15.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -114.177726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.177726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.640862 (E_RNA) where: Base-Base interactions energy: -67.010 where: short stacking energy: -13.694 Base-Backbone interact. energy: -0.629 local terms energy: -52.058001 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -1.363 Dist. restrs. and SS energy: 5.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -99.356231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.752811 (E_RNA) where: Base-Base interactions energy: -56.670 where: short stacking energy: -23.903 Base-Backbone interact. energy: -0.163 local terms energy: -51.918974 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -5.907 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 9.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -220.004598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.004598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.793811 (E_RNA) where: Base-Base interactions energy: -148.111 where: short stacking energy: -65.489 Base-Backbone interact. energy: -0.108 local terms energy: -72.574480 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -193.734665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.734665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.117751 (E_RNA) where: Base-Base interactions energy: -133.467 where: short stacking energy: -52.080 Base-Backbone interact. energy: -0.251 local terms energy: -61.399812 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -10.739 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.028571 Total energy: -171.245974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.245974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.137007 (E_RNA) where: Base-Base interactions energy: -113.029 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.233 local terms energy: -62.874419 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.494 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -164.694117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.694117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.853924 (E_RNA) where: Base-Base interactions energy: -112.793 where: short stacking energy: -55.554 Base-Backbone interact. energy: -0.138 local terms energy: -58.460685 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -9.185 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -145.263658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.263658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.315810 (E_RNA) where: Base-Base interactions energy: -95.253 where: short stacking energy: -40.328 Base-Backbone interact. energy: 2.791 local terms energy: -58.815373 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -10.876 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -6.614 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -132.767327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.767327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.214245 (E_RNA) where: Base-Base interactions energy: -93.486 where: short stacking energy: -28.288 Base-Backbone interact. energy: -0.041 local terms energy: -47.511389 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -2.003 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -113.860933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.860933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.609645 (E_RNA) where: Base-Base interactions energy: -73.250 where: short stacking energy: -23.874 Base-Backbone interact. energy: -0.256 local terms energy: -46.141217 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -8.128 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 4.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -107.344147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.344147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.155368 (E_RNA) where: Base-Base interactions energy: -55.108 where: short stacking energy: -17.993 Base-Backbone interact. energy: -0.817 local terms energy: -59.230489 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 7.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -222.390203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.390203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.763209 (E_RNA) where: Base-Base interactions energy: -148.835 where: short stacking energy: -63.798 Base-Backbone interact. energy: -0.052 local terms energy: -73.875435 where: bonds (distance) C4'-P energy: -14.714 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -202.922495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.922495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.056506 (E_RNA) where: Base-Base interactions energy: -134.590 where: short stacking energy: -55.630 Base-Backbone interact. energy: -0.502 local terms energy: -69.964338 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -14.239 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -13.827 Dist. restrs. and SS energy: 2.134 (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: 5 ===================================== Write number: 12 Temperature: 1.028571 Total energy: -181.283797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.283797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.402421 (E_RNA) where: Base-Base interactions energy: -119.578 where: short stacking energy: -44.391 Base-Backbone interact. energy: 0.019 local terms energy: -66.900104 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -12.104 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 5.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -156.455094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.455094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.605722 (E_RNA) where: Base-Base interactions energy: -93.472 where: short stacking energy: -38.440 Base-Backbone interact. energy: -0.235 local terms energy: -73.147040 where: bonds (distance) C4'-P energy: -16.189 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -13.019 Dist. restrs. and SS energy: 9.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -156.995459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.995459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.975626 (E_RNA) where: Base-Base interactions energy: -106.872 where: short stacking energy: -35.059 Base-Backbone interact. energy: 0.835 local terms energy: -57.271026 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -11.195 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 4.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -153.096461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.096461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.727250 (E_RNA) where: Base-Base interactions energy: -106.587 where: short stacking energy: -47.891 Base-Backbone interact. energy: -0.396 local terms energy: -55.147241 where: bonds (distance) C4'-P energy: -13.119 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -8.930 Dist. restrs. and SS energy: 5.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.403 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.285714 Total energy: -123.149729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.149729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.236939 (E_RNA) where: Base-Base interactions energy: -70.151 where: short stacking energy: -23.727 Base-Backbone interact. energy: -0.544 local terms energy: -58.542190 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -7.740 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -120.313598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.313598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.211367 (E_RNA) where: Base-Base interactions energy: -75.784 where: short stacking energy: -27.525 Base-Backbone interact. energy: -0.106 local terms energy: -49.056983 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -225.483436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.483436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.997866 (E_RNA) where: Base-Base interactions energy: -148.634 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.281 local terms energy: -77.083217 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -205.024520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.024520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.042664 (E_RNA) where: Base-Base interactions energy: -138.417 where: short stacking energy: -50.019 Base-Backbone interact. energy: -0.494 local terms energy: -69.134455 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.028571 Total energy: -160.333793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.333793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.105225 (E_RNA) where: Base-Base interactions energy: -98.391 where: short stacking energy: -31.456 Base-Backbone interact. energy: -0.298 local terms energy: -64.915094 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -155.189765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.189765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.346705 (E_RNA) where: Base-Base interactions energy: -105.966 where: short stacking energy: -41.408 Base-Backbone interact. energy: -0.238 local terms energy: -56.142895 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -152.833966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.833966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.509940 (E_RNA) where: Base-Base interactions energy: -98.711 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.277 local terms energy: -64.473880 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -11.357 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -153.671646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.671646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.716413 (E_RNA) where: Base-Base interactions energy: -95.378 where: short stacking energy: -31.789 Base-Backbone interact. energy: -0.517 local terms energy: -64.490164 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -126.238603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.948278 (E_RNA) where: Base-Base interactions energy: -82.456 where: short stacking energy: -24.420 Base-Backbone interact. energy: -1.222 local terms energy: -46.271005 where: bonds (distance) C4'-P energy: -10.697 bonds (distance) P-C4' energy: -14.071 flat angles C4'-P-C4' energy: -6.330 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -5.491 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -140.030594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.030594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.289243 (E_RNA) where: Base-Base interactions energy: -87.506 where: short stacking energy: -27.897 Base-Backbone interact. energy: -0.113 local terms energy: -57.539988 where: bonds (distance) C4'-P energy: -11.089 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -225.913411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.913411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.179760 (E_RNA) where: Base-Base interactions energy: -150.471 where: short stacking energy: -67.873 Base-Backbone interact. energy: 0.606 local terms energy: -79.600584 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 3.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -203.512692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.512692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.430817 (E_RNA) where: Base-Base interactions energy: -130.533 where: short stacking energy: -50.297 Base-Backbone interact. energy: -0.657 local terms energy: -75.085548 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -15.458 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -169.740760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.740760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.764617 (E_RNA) where: Base-Base interactions energy: -106.214 where: short stacking energy: -38.402 Base-Backbone interact. energy: -0.024 local terms energy: -72.526504 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 9.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -173.378817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.378817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.893064 (E_RNA) where: Base-Base interactions energy: -118.641 where: short stacking energy: -41.168 Base-Backbone interact. energy: -0.117 local terms energy: -62.121339 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 3.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.987 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -126.732767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.732767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.256693 (E_RNA) where: Base-Base interactions energy: -74.830 where: short stacking energy: -26.362 Base-Backbone interact. energy: -0.164 local terms energy: -57.186846 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -7.440 tors. eta vs tors. theta energy: -3.373 Dist. restrs. and SS energy: 4.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -128.267819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.267819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.503740 (E_RNA) where: Base-Base interactions energy: -74.503 where: short stacking energy: -26.384 Base-Backbone interact. energy: -0.157 local terms energy: -59.843638 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -4.723 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.285714 Total energy: -122.665754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.665754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.541362 (E_RNA) where: Base-Base interactions energy: -82.217 where: short stacking energy: -31.914 Base-Backbone interact. energy: -0.280 local terms energy: -50.575189 where: bonds (distance) C4'-P energy: -14.424 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -124.850989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.850989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.085739 (E_RNA) where: Base-Base interactions energy: -84.886 where: short stacking energy: -30.866 Base-Backbone interact. energy: 4.155 local terms energy: -48.355062 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 4.235 (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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -220.477828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.477828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.805165 (E_RNA) where: Base-Base interactions energy: -148.876 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.081 local terms energy: -75.847913 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -186.104214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.104214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.571663 (E_RNA) where: Base-Base interactions energy: -125.591 where: short stacking energy: -46.971 Base-Backbone interact. energy: -0.366 local terms energy: -60.615014 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -10.907 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: -6.055 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: 6 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -167.783118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.783118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.707071 (E_RNA) where: Base-Base interactions energy: -107.408 where: short stacking energy: -43.843 Base-Backbone interact. energy: -0.015 local terms energy: -66.284247 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -8.744 Dist. restrs. and SS energy: 5.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -168.718020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.718020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.674234 (E_RNA) where: Base-Base interactions energy: -109.054 where: short stacking energy: -36.384 Base-Backbone interact. energy: -0.400 local terms energy: -66.185919 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -147.783697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.783697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.808973 (E_RNA) where: Base-Base interactions energy: -98.282 where: short stacking energy: -34.215 Base-Backbone interact. energy: -0.185 local terms energy: -56.668501 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -11.600 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -124.604544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.604544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.340126 (E_RNA) where: Base-Base interactions energy: -78.477 where: short stacking energy: -24.119 Base-Backbone interact. energy: -0.064 local terms energy: -51.381120 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -9.967 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 4.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -136.993557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.993557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.234924 (E_RNA) where: Base-Base interactions energy: -88.688 where: short stacking energy: -30.700 Base-Backbone interact. energy: -0.158 local terms energy: -53.706597 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -7.998 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 5.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -82.875407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.177640 (E_RNA) where: Base-Base interactions energy: -45.582 where: short stacking energy: -13.892 Base-Backbone interact. energy: -0.615 local terms energy: -45.980899 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -3.463 tors. eta vs tors. theta energy: 5.458 Dist. restrs. and SS energy: 9.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -219.470377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.470377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.137168 (E_RNA) where: Base-Base interactions energy: -150.731 where: short stacking energy: -71.385 Base-Backbone interact. energy: -0.044 local terms energy: -71.361888 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -209.975611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.975611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.080355 (E_RNA) where: Base-Base interactions energy: -130.413 where: short stacking energy: -60.656 Base-Backbone interact. energy: -0.762 local terms energy: -78.904772 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -17.427 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: 5 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -154.957176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.957176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.126724 (E_RNA) where: Base-Base interactions energy: -95.407 where: short stacking energy: -37.485 Base-Backbone interact. energy: -0.141 local terms energy: -69.232080 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -11.359 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -185.542391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.542391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.044762 (E_RNA) where: Base-Base interactions energy: -115.000 where: short stacking energy: -38.994 Base-Backbone interact. energy: -0.521 local terms energy: -72.523861 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -130.821585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.821585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.160009 (E_RNA) where: Base-Base interactions energy: -80.976 where: short stacking energy: -32.428 Base-Backbone interact. energy: 5.636 local terms energy: -59.400266 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -130.569051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.569051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.625322 (E_RNA) where: Base-Base interactions energy: -81.359 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.202 local terms energy: -56.064311 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 7.056 (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: 2 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -98.265879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.265879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.619550 (E_RNA) where: Base-Base interactions energy: -61.050 where: short stacking energy: -20.175 Base-Backbone interact. energy: 0.054 local terms energy: -42.623257 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: 5.206 Dist. restrs. and SS energy: 5.354 (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: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -158.442952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.442952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.157142 (E_RNA) where: Base-Base interactions energy: -99.473 where: short stacking energy: -26.295 Base-Backbone interact. energy: -0.559 local terms energy: -61.124793 where: bonds (distance) C4'-P energy: -9.972 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -223.693047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.693047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.465189 (E_RNA) where: Base-Base interactions energy: -146.081 where: short stacking energy: -62.036 Base-Backbone interact. energy: -0.286 local terms energy: -78.097942 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -16.951 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: 2, replica: 1 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -206.404961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.404961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.068555 (E_RNA) where: Base-Base interactions energy: -125.787 where: short stacking energy: -55.222 Base-Backbone interact. energy: -0.306 local terms energy: -82.898150 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -16.824 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -173.998330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.998330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.353062 (E_RNA) where: Base-Base interactions energy: -115.118 where: short stacking energy: -36.397 Base-Backbone interact. energy: 0.935 local terms energy: -67.731740 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 7.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -170.435329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.435329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.976168 (E_RNA) where: Base-Base interactions energy: -107.795 where: short stacking energy: -42.055 Base-Backbone interact. energy: -0.675 local terms energy: -65.506550 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 3.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -136.789996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.789996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.007434 (E_RNA) where: Base-Base interactions energy: -90.912 where: short stacking energy: -30.443 Base-Backbone interact. energy: -0.141 local terms energy: -48.651464 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -8.675 tors. eta vs tors. theta energy: -0.771 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -137.481799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.481799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.537341 (E_RNA) where: Base-Base interactions energy: -86.095 where: short stacking energy: -28.935 Base-Backbone interact. energy: -0.282 local terms energy: -54.159471 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -4.325 Dist. restrs. and SS energy: 3.056 (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: 2 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -87.008635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.008635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.212870 (E_RNA) where: Base-Base interactions energy: -55.800 where: short stacking energy: -26.291 Base-Backbone interact. energy: -0.256 local terms energy: -44.156945 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -4.563 tors. eta vs tors. theta energy: 0.800 Dist. restrs. and SS energy: 13.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -150.736695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.736695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.543487 (E_RNA) where: Base-Base interactions energy: -99.110 where: short stacking energy: -33.754 Base-Backbone interact. energy: -0.099 local terms energy: -55.334048 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -3.120 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -240.817870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.817870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.894674 (E_RNA) where: Base-Base interactions energy: -154.775 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.264 local terms energy: -85.855719 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -20.632 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: 18 Temperature: 0.964286 Total energy: -206.085072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.085072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.502753 (E_RNA) where: Base-Base interactions energy: -133.530 where: short stacking energy: -52.816 Base-Backbone interact. energy: 0.110 local terms energy: -73.082945 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -9.872 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -180.871982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.871982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.687907 (E_RNA) where: Base-Base interactions energy: -113.628 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.307 local terms energy: -69.752046 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 2.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -168.398907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.398907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.543767 (E_RNA) where: Base-Base interactions energy: -111.759 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.211 local terms energy: -68.402433 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -11.969 Dist. restrs. and SS energy: 11.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -149.698819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.698819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.532176 (E_RNA) where: Base-Base interactions energy: -101.730 where: short stacking energy: -31.821 Base-Backbone interact. energy: -0.072 local terms energy: -50.730443 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -145.533500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.533500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.351272 (E_RNA) where: Base-Base interactions energy: -90.413 where: short stacking energy: -40.370 Base-Backbone interact. energy: -0.320 local terms energy: -64.641318 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -7.516 Dist. restrs. and SS energy: 9.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -153.185896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.185896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.869190 (E_RNA) where: Base-Base interactions energy: -100.932 where: short stacking energy: -31.995 Base-Backbone interact. energy: 0.153 local terms energy: -58.090357 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -54.315425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.315425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.051147 (E_RNA) where: Base-Base interactions energy: -24.661 where: short stacking energy: -10.545 Base-Backbone interact. energy: -0.663 local terms energy: -48.726632 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: 7.765 Dist. restrs. and SS energy: 19.736 (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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -236.834966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.834966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.272294 (E_RNA) where: Base-Base interactions energy: -154.648 where: short stacking energy: -65.441 Base-Backbone interact. energy: -0.332 local terms energy: -82.292604 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -208.571822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.571822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.278121 (E_RNA) where: Base-Base interactions energy: -136.276 where: short stacking energy: -53.680 Base-Backbone interact. energy: -0.378 local terms energy: -72.623828 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -16.016 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -177.171181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.171181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.481275 (E_RNA) where: Base-Base interactions energy: -117.868 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.203 local terms energy: -65.410342 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -14.622 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -9.082 Dist. restrs. and SS energy: 6.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -172.511614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.511614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.246337 (E_RNA) where: Base-Base interactions energy: -104.451 where: short stacking energy: -47.120 Base-Backbone interact. energy: -0.197 local terms energy: -71.888666 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -12.936 Dist. restrs. and SS energy: 2.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -174.919874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.919874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.986943 (E_RNA) where: Base-Base interactions energy: -110.759 where: short stacking energy: -45.027 Base-Backbone interact. energy: 0.845 local terms energy: -68.073918 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -152.353963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.353963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.286671 (E_RNA) where: Base-Base interactions energy: -99.838 where: short stacking energy: -39.128 Base-Backbone interact. energy: 0.499 local terms energy: -58.947616 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -136.307198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.307198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.674198 (E_RNA) where: Base-Base interactions energy: -87.894 where: short stacking energy: -34.372 Base-Backbone interact. energy: 1.168 local terms energy: -53.947497 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -9.651 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: -11.445 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -39.038136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -39.038136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -60.638667 (E_RNA) where: Base-Base interactions energy: -12.604 where: short stacking energy: -7.145 Base-Backbone interact. energy: -1.808 local terms energy: -46.359472 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: 4.168 Dist. restrs. and SS energy: 21.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -232.332823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.332823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.478478 (E_RNA) where: Base-Base interactions energy: -146.765 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.376 local terms energy: -85.723245 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -207.153264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.153264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.518094 (E_RNA) where: Base-Base interactions energy: -131.199 where: short stacking energy: -60.175 Base-Backbone interact. energy: -0.382 local terms energy: -76.936885 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -14.756 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -16.431 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -185.299149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.299149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.853804 (E_RNA) where: Base-Base interactions energy: -121.676 where: short stacking energy: -47.032 Base-Backbone interact. energy: -0.613 local terms energy: -67.564747 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 4.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -156.081131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.081131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.836659 (E_RNA) where: Base-Base interactions energy: -112.431 where: short stacking energy: -43.510 Base-Backbone interact. energy: -0.174 local terms energy: -47.291365 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -7.350 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: 0.496 tors. eta vs tors. theta energy: -11.408 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -174.184013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.184013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.855213 (E_RNA) where: Base-Base interactions energy: -121.166 where: short stacking energy: -43.069 Base-Backbone interact. energy: -0.124 local terms energy: -57.565253 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -8.327 Dist. restrs. and SS energy: 4.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -169.316686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.316686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.690291 (E_RNA) where: Base-Base interactions energy: -105.853 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.102 local terms energy: -67.735234 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 4.374 (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: 4 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -148.441990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.441990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.473546 (E_RNA) where: Base-Base interactions energy: -93.183 where: short stacking energy: -37.912 Base-Backbone interact. energy: 1.201 local terms energy: -60.491880 where: bonds (distance) C4'-P energy: -10.418 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -12.951 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -12.904 Dist. restrs. and SS energy: 4.032 (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: 20 Temperature: 1.350000 Total energy: -65.999325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.999325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.181474 (E_RNA) where: Base-Base interactions energy: -43.588 where: short stacking energy: -16.476 Base-Backbone interact. energy: -1.063 local terms energy: -44.494324 where: bonds (distance) C4'-P energy: -7.909 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -12.127 tors. eta vs tors. theta energy: 3.529 Dist. restrs. and SS energy: 17.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.965 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -236.858524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.858524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.132001 (E_RNA) where: Base-Base interactions energy: -153.743 where: short stacking energy: -65.060 Base-Backbone interact. energy: -0.340 local terms energy: -83.155781 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.414 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -224.416870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.416870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.650975 (E_RNA) where: Base-Base interactions energy: -152.119 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.203 local terms energy: -72.329387 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -10.665 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -18.310 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -183.110111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.110111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.452599 (E_RNA) where: Base-Base interactions energy: -112.488 where: short stacking energy: -50.359 Base-Backbone interact. energy: 0.687 local terms energy: -75.651344 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 4.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 21 Temperature: 1.092857 Total energy: -163.989939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.989939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.260167 (E_RNA) where: Base-Base interactions energy: -99.337 where: short stacking energy: -32.196 Base-Backbone interact. energy: -0.493 local terms energy: -65.430070 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -7.307 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -161.998920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.998920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.214055 (E_RNA) where: Base-Base interactions energy: -107.406 where: short stacking energy: -41.239 Base-Backbone interact. energy: 0.032 local terms energy: -58.840601 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -13.646 flat angles C4'-P-C4' energy: -7.449 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 4.215 (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: 3 ===================================== Write number: 21 Temperature: 1.221429 Total energy: -165.756501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.756501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.396905 (E_RNA) where: Base-Base interactions energy: -105.046 where: short stacking energy: -40.930 Base-Backbone interact. energy: 0.923 local terms energy: -65.784932 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -14.158 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -130.749368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.749368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.739463 (E_RNA) where: Base-Base interactions energy: -76.449 where: short stacking energy: -33.135 Base-Backbone interact. energy: -0.148 local terms energy: -62.142995 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 7.990 (S_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: 21 Temperature: 1.350000 Total energy: -73.355488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.355488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.754868 (E_RNA) where: Base-Base interactions energy: -33.490 where: short stacking energy: -10.285 Base-Backbone interact. energy: -0.269 local terms energy: -54.474670 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: 3.095 Dist. restrs. and SS energy: 10.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.479 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -232.628774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.628774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.746631 (E_RNA) where: Base-Base interactions energy: -150.026 where: short stacking energy: -68.659 Base-Backbone interact. energy: -0.304 local terms energy: -82.416500 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -220.736987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.736987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.905378 (E_RNA) where: Base-Base interactions energy: -148.139 where: short stacking energy: -60.378 Base-Backbone interact. energy: 0.590 local terms energy: -73.355975 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -18.058 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -179.674851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.674851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.559858 (E_RNA) where: Base-Base interactions energy: -120.651 where: short stacking energy: -42.599 Base-Backbone interact. energy: -0.197 local terms energy: -62.310602 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -12.358 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -188.821442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.821442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.673652 (E_RNA) where: Base-Base interactions energy: -133.516 where: short stacking energy: -52.013 Base-Backbone interact. energy: -0.276 local terms energy: -59.881551 where: bonds (distance) C4'-P energy: -11.165 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -3.276 tors. eta vs tors. theta energy: -11.557 Dist. restrs. and SS energy: 4.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.157143 Total energy: -172.807600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.807600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.060545 (E_RNA) where: Base-Base interactions energy: -110.792 where: short stacking energy: -44.456 Base-Backbone interact. energy: -0.054 local terms energy: -67.214920 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 5.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -152.371540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.371540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.915382 (E_RNA) where: Base-Base interactions energy: -98.654 where: short stacking energy: -33.394 Base-Backbone interact. energy: -0.210 local terms energy: -55.051765 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -15.464 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.285714 Total energy: -140.379637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.379637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.697301 (E_RNA) where: Base-Base interactions energy: -86.212 where: short stacking energy: -34.853 Base-Backbone interact. energy: -0.398 local terms energy: -57.623818 where: bonds (distance) C4'-P energy: -7.932 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -91.447934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.447934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.140221 (E_RNA) where: Base-Base interactions energy: -54.538 where: short stacking energy: -26.603 Base-Backbone interact. energy: -1.249 local terms energy: -45.447818 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -2.533 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 7.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.095 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -233.714546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.714546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.346653 (E_RNA) where: Base-Base interactions energy: -153.223 where: short stacking energy: -68.078 Base-Backbone interact. energy: -0.097 local terms energy: -81.026518 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -19.519 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: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -216.997197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.997197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.385999 (E_RNA) where: Base-Base interactions energy: -142.707 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.532 local terms energy: -74.147216 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -18.341 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -196.786530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.786530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.670240 (E_RNA) where: Base-Base interactions energy: -128.361 where: short stacking energy: -46.908 Base-Backbone interact. energy: -0.522 local terms energy: -71.787105 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -11.904 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -10.125 Dist. restrs. and SS energy: 3.884 (S_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: 23 Temperature: 1.092857 Total energy: -179.263773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.263773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.737507 (E_RNA) where: Base-Base interactions energy: -114.761 where: short stacking energy: -51.391 Base-Backbone interact. energy: -0.140 local terms energy: -66.837322 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -9.922 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -13.979 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -193.267971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.267971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.808481 (E_RNA) where: Base-Base interactions energy: -124.650 where: short stacking energy: -42.083 Base-Backbone interact. energy: 0.760 local terms energy: -71.918857 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -14.618 Dist. restrs. and SS energy: 2.541 (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: 6 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -157.249675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.249675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.765270 (E_RNA) where: Base-Base interactions energy: -101.825 where: short stacking energy: -36.144 Base-Backbone interact. energy: -0.101 local terms energy: -60.839696 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -5.745 Dist. restrs. and SS energy: 5.516 (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: 4 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -129.512595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.512595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.618628 (E_RNA) where: Base-Base interactions energy: -72.301 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.491 local terms energy: -63.620567 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -8.492 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 5.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -80.917496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.917496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.880887 (E_RNA) where: Base-Base interactions energy: -39.899 where: short stacking energy: -6.067 Base-Backbone interact. energy: 0.434 local terms energy: -52.534810 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -16.428 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 9.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -235.343345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.343345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.514936 (E_RNA) where: Base-Base interactions energy: -153.378 where: short stacking energy: -68.263 Base-Backbone interact. energy: 0.428 local terms energy: -82.565652 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -216.322902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.322902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.579289 (E_RNA) where: Base-Base interactions energy: -145.355 where: short stacking energy: -68.505 Base-Backbone interact. energy: 1.399 local terms energy: -72.623136 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -4.956 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -171.941598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.941598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.401224 (E_RNA) where: Base-Base interactions energy: -115.360 where: short stacking energy: -35.552 Base-Backbone interact. energy: -1.202 local terms energy: -59.839246 where: bonds (distance) C4'-P energy: -13.026 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -192.963126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.963126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.553364 (E_RNA) where: Base-Base interactions energy: -130.484 where: short stacking energy: -55.699 Base-Backbone interact. energy: -0.023 local terms energy: -64.046425 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -5.894 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -161.384989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.384989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.254260 (E_RNA) where: Base-Base interactions energy: -115.509 where: short stacking energy: -40.952 Base-Backbone interact. energy: 3.561 local terms energy: -52.306095 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -6.239 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -170.694975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.694975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.399499 (E_RNA) where: Base-Base interactions energy: -113.431 where: short stacking energy: -44.966 Base-Backbone interact. energy: 1.458 local terms energy: -62.426561 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -1.497 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 3.705 (S_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: 24 Temperature: 1.285714 Total energy: -134.495137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.495137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.111457 (E_RNA) where: Base-Base interactions energy: -75.616 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.435 local terms energy: -69.442060 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 9.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -87.615966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.615966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.527426 (E_RNA) where: Base-Base interactions energy: -48.231 where: short stacking energy: -17.683 Base-Backbone interact. energy: 0.719 local terms energy: -51.015622 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: 4.578 Dist. restrs. and SS energy: 10.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -237.978927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.978927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.656763 (E_RNA) where: Base-Base interactions energy: -145.081 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.046 local terms energy: -93.529436 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -24.066 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -214.556545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.556545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.735184 (E_RNA) where: Base-Base interactions energy: -142.635 where: short stacking energy: -55.226 Base-Backbone interact. energy: -0.272 local terms energy: -71.827844 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -16.532 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: 5 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -185.337562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.337562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.729009 (E_RNA) where: Base-Base interactions energy: -126.682 where: short stacking energy: -43.665 Base-Backbone interact. energy: -0.255 local terms energy: -62.791992 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -7.895 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -192.224186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.224186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.570933 (E_RNA) where: Base-Base interactions energy: -132.953 where: short stacking energy: -45.456 Base-Backbone interact. energy: -0.122 local terms energy: -61.495906 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -162.429844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.429844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.870225 (E_RNA) where: Base-Base interactions energy: -110.256 where: short stacking energy: -42.262 Base-Backbone interact. energy: -0.118 local terms energy: -55.945230 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -8.509 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.221429 Total energy: -163.972453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.972453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.278254 (E_RNA) where: Base-Base interactions energy: -119.232 where: short stacking energy: -35.812 Base-Backbone interact. energy: 1.362 local terms energy: -48.922698 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -9.815 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -5.647 tors. eta vs tors. theta energy: -8.660 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -144.274323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.274323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.492283 (E_RNA) where: Base-Base interactions energy: -88.965 where: short stacking energy: -35.876 Base-Backbone interact. energy: -0.495 local terms energy: -62.309157 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 7.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -115.364539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.364539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.624297 (E_RNA) where: Base-Base interactions energy: -73.607 where: short stacking energy: -32.529 Base-Backbone interact. energy: 1.735 local terms energy: -54.434518 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -7.298 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 7.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -242.857224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.857224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.083585 (E_RNA) where: Base-Base interactions energy: -155.455 where: short stacking energy: -73.592 Base-Backbone interact. energy: -0.164 local terms energy: -87.464241 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -20.825 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: 26 Temperature: 0.964286 Total energy: -221.448062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.448062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.765764 (E_RNA) where: Base-Base interactions energy: -143.767 where: short stacking energy: -60.473 Base-Backbone interact. energy: -0.410 local terms energy: -77.589011 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -15.273 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -197.554327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.554327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.246233 (E_RNA) where: Base-Base interactions energy: -129.854 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.161 local terms energy: -68.231703 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -13.809 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: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -185.270286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.270286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.661732 (E_RNA) where: Base-Base interactions energy: -126.681 where: short stacking energy: -43.665 Base-Backbone interact. energy: -0.286 local terms energy: -62.694105 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -8.209 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 4.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -181.627642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.627642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.739418 (E_RNA) where: Base-Base interactions energy: -123.240 where: short stacking energy: -47.495 Base-Backbone interact. energy: 0.283 local terms energy: -60.811458 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -18.751 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -7.599 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -153.319492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.319492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.699351 (E_RNA) where: Base-Base interactions energy: -99.456 where: short stacking energy: -37.267 Base-Backbone interact. energy: -0.262 local terms energy: -59.981475 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -10.426 Dist. restrs. and SS energy: 6.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -120.856213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.856213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.429105 (E_RNA) where: Base-Base interactions energy: -80.263 where: short stacking energy: -30.701 Base-Backbone interact. energy: -0.144 local terms energy: -50.332533 where: bonds (distance) C4'-P energy: -8.069 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -12.546 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 4.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.310 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -92.961001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.961001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.912069 (E_RNA) where: Base-Base interactions energy: -58.380 where: short stacking energy: -25.154 Base-Backbone interact. energy: 1.183 local terms energy: -42.715336 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -10.460 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -234.694651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.694651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.773250 (E_RNA) where: Base-Base interactions energy: -153.937 where: short stacking energy: -71.986 Base-Backbone interact. energy: 1.465 local terms energy: -82.301818 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -20.034 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: 27 Temperature: 0.964286 Total energy: -227.890214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.890214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.107496 (E_RNA) where: Base-Base interactions energy: -146.070 where: short stacking energy: -61.472 Base-Backbone interact. energy: -0.426 local terms energy: -81.611299 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -197.845311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.845311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.902366 (E_RNA) where: Base-Base interactions energy: -136.604 where: short stacking energy: -51.297 Base-Backbone interact. energy: -0.056 local terms energy: -63.266801 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -10.950 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -165.990649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.990649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.992458 (E_RNA) where: Base-Base interactions energy: -116.664 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.204 local terms energy: -52.124166 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: 0.487 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 3.002 (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: 5 ===================================== Write number: 27 Temperature: 1.157143 Total energy: -164.626454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.626454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.639961 (E_RNA) where: Base-Base interactions energy: -107.870 where: short stacking energy: -45.433 Base-Backbone interact. energy: -0.170 local terms energy: -60.600234 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -12.089 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -8.007 tors. eta vs tors. theta energy: -8.579 Dist. restrs. and SS energy: 4.014 (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: 2 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -137.815902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.815902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.684757 (E_RNA) where: Base-Base interactions energy: -88.436 where: short stacking energy: -34.017 Base-Backbone interact. energy: -0.238 local terms energy: -56.497617 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -7.530 Dist. restrs. and SS energy: 6.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -161.238271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.238271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.273489 (E_RNA) where: Base-Base interactions energy: -106.919 where: short stacking energy: -42.582 Base-Backbone interact. energy: -0.431 local terms energy: -60.923204 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -10.577 Dist. restrs. and SS energy: 7.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -86.853247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.853247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.696896 (E_RNA) where: Base-Base interactions energy: -56.146 where: short stacking energy: -22.802 Base-Backbone interact. energy: -0.119 local terms energy: -45.607568 where: bonds (distance) C4'-P energy: -5.240 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -2.319 Dist. restrs. and SS energy: 13.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -221.706234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.706234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.888463 (E_RNA) where: Base-Base interactions energy: -140.032 where: short stacking energy: -58.518 Base-Backbone interact. energy: -0.212 local terms energy: -81.644744 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -19.128 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -213.167049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.167049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.101439 (E_RNA) where: Base-Base interactions energy: -139.480 where: short stacking energy: -63.073 Base-Backbone interact. energy: -0.504 local terms energy: -74.117156 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.028571 Total energy: -181.874414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.874414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.117231 (E_RNA) where: Base-Base interactions energy: -125.608 where: short stacking energy: -52.397 Base-Backbone interact. energy: -0.028 local terms energy: -58.481099 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -8.070 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 2.243 (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: 6 ===================================== Write number: 28 Temperature: 1.092857 Total energy: -176.495370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.495370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.023699 (E_RNA) where: Base-Base interactions energy: -115.465 where: short stacking energy: -46.210 Base-Backbone interact. energy: 0.237 local terms energy: -64.795291 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -6.890 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -11.027 Dist. restrs. and SS energy: 3.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.157143 Total energy: -155.566286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.566286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.886971 (E_RNA) where: Base-Base interactions energy: -105.208 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.137 local terms energy: -52.542442 where: bonds (distance) C4'-P energy: -8.465 bonds (distance) P-C4' energy: -13.421 flat angles C4'-P-C4' energy: -10.330 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -8.276 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -157.261845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.261845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.978622 (E_RNA) where: Base-Base interactions energy: -95.892 where: short stacking energy: -34.378 Base-Backbone interact. energy: -1.057 local terms energy: -62.029022 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -10.207 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -10.802 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: 7, replica: 8 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -162.938505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.938505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.079052 (E_RNA) where: Base-Base interactions energy: -112.821 where: short stacking energy: -31.815 Base-Backbone interact. energy: -0.253 local terms energy: -52.005527 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -19.296 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -7.827 tors. eta vs tors. theta energy: -5.797 Dist. restrs. and SS energy: 2.141 (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: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -104.649713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.649713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.355385 (E_RNA) where: Base-Base interactions energy: -66.416 where: short stacking energy: -26.519 Base-Backbone interact. energy: -0.239 local terms energy: -49.113350 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -10.857 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -5.825 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -219.434733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.434733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.545225 (E_RNA) where: Base-Base interactions energy: -149.320 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.247 local terms energy: -70.054480 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -10.784 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -202.747258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.747258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.876238 (E_RNA) where: Base-Base interactions energy: -133.486 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.170 local terms energy: -71.356898 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -10.883 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -215.592808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.592808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.740722 (E_RNA) where: Base-Base interactions energy: -135.711 where: short stacking energy: -62.193 Base-Backbone interact. energy: -0.074 local terms energy: -80.181537 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -174.396492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.396492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.046061 (E_RNA) where: Base-Base interactions energy: -123.756 where: short stacking energy: -48.399 Base-Backbone interact. energy: -0.299 local terms energy: -56.990683 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.157143 Total energy: -181.643701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.643701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.779730 (E_RNA) where: Base-Base interactions energy: -108.100 where: short stacking energy: -42.697 Base-Backbone interact. energy: 0.296 local terms energy: -80.321037 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -164.235369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.235369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.300414 (E_RNA) where: Base-Base interactions energy: -103.962 where: short stacking energy: -39.806 Base-Backbone interact. energy: 0.142 local terms energy: -62.480540 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -9.306 tors. eta vs tors. theta energy: -5.754 Dist. restrs. and SS energy: 2.065 (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: 8 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -159.361135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.361135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.331270 (E_RNA) where: Base-Base interactions energy: -108.812 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.186 local terms energy: -54.332604 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -5.580 Dist. restrs. and SS energy: 3.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -128.982373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.982373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.831178 (E_RNA) where: Base-Base interactions energy: -84.739 where: short stacking energy: -31.906 Base-Backbone interact. energy: 3.260 local terms energy: -53.352301 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -2.439 Dist. restrs. and SS energy: 5.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -218.302062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.302062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.739917 (E_RNA) where: Base-Base interactions energy: -140.510 where: short stacking energy: -59.488 Base-Backbone interact. energy: -0.110 local terms energy: -79.627633 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -193.330426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.330426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.906333 (E_RNA) where: Base-Base interactions energy: -127.598 where: short stacking energy: -49.173 Base-Backbone interact. energy: -0.101 local terms energy: -69.024419 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -10.175 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -175.702413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.702413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.251781 (E_RNA) where: Base-Base interactions energy: -117.154 where: short stacking energy: -48.556 Base-Backbone interact. energy: -0.166 local terms energy: -62.932022 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 4.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -208.617424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.617424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.786309 (E_RNA) where: Base-Base interactions energy: -147.660 where: short stacking energy: -61.391 Base-Backbone interact. energy: -0.230 local terms energy: -60.897138 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -3.624 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -185.034964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.034964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.960883 (E_RNA) where: Base-Base interactions energy: -121.535 where: short stacking energy: -52.759 Base-Backbone interact. energy: -0.413 local terms energy: -68.868896 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -13.560 Dist. restrs. and SS energy: 4.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -151.177083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.177083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.521699 (E_RNA) where: Base-Base interactions energy: -96.726 where: short stacking energy: -37.546 Base-Backbone interact. energy: -0.269 local terms energy: -60.146287 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -10.898 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -148.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.687091 (E_RNA) where: Base-Base interactions energy: -103.500 where: short stacking energy: -28.345 Base-Backbone interact. energy: -0.219 local terms energy: -48.968291 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -4.688 Dist. restrs. and SS energy: 4.028 (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: 30 Temperature: 1.350000 Total energy: -134.575817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.575817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.391243 (E_RNA) where: Base-Base interactions energy: -91.954 where: short stacking energy: -40.307 Base-Backbone interact. energy: -0.201 local terms energy: -48.372132 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -8.744 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -219.980346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.980346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.254671 (E_RNA) where: Base-Base interactions energy: -139.407 where: short stacking energy: -53.245 Base-Backbone interact. energy: -0.110 local terms energy: -81.197509 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -18.210 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -192.363053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.363053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.291894 (E_RNA) where: Base-Base interactions energy: -122.407 where: short stacking energy: -45.702 Base-Backbone interact. energy: -0.147 local terms energy: -73.737465 where: bonds (distance) C4'-P energy: -14.980 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -12.827 Dist. restrs. and SS energy: 3.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -202.424175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.424175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.190402 (E_RNA) where: Base-Base interactions energy: -133.810 where: short stacking energy: -54.505 Base-Backbone interact. energy: -0.145 local terms energy: -71.177138 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -189.793249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.793249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.585599 (E_RNA) where: Base-Base interactions energy: -124.357 where: short stacking energy: -42.518 Base-Backbone interact. energy: 0.250 local terms energy: -68.609141 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -2.546 tors. eta vs tors. theta energy: -12.876 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -200.211430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.211430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.433142 (E_RNA) where: Base-Base interactions energy: -136.182 where: short stacking energy: -58.610 Base-Backbone interact. energy: -0.378 local terms energy: -66.415022 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -5.029 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -156.765081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.765081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.508962 (E_RNA) where: Base-Base interactions energy: -110.448 where: short stacking energy: -53.837 Base-Backbone interact. energy: 1.234 local terms energy: -54.295906 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: 0.349 tors. eta vs tors. theta energy: -9.286 Dist. restrs. and SS energy: 6.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -154.755487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.755487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.128077 (E_RNA) where: Base-Base interactions energy: -108.502 where: short stacking energy: -33.458 Base-Backbone interact. energy: -0.088 local terms energy: -52.537737 where: bonds (distance) C4'-P energy: -9.485 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -5.813 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -8.654 Dist. restrs. and SS energy: 6.373 (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: 31 Temperature: 1.350000 Total energy: -124.857990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.857990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.654281 (E_RNA) where: Base-Base interactions energy: -86.298 where: short stacking energy: -33.133 Base-Backbone interact. energy: 0.502 local terms energy: -43.635160 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -6.556 flat angles C4'-P-C4' energy: -8.944 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -236.861424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.861424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.898923 (E_RNA) where: Base-Base interactions energy: -153.332 where: short stacking energy: -66.630 Base-Backbone interact. energy: -0.033 local terms energy: -84.113264 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -199.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.957410 (E_RNA) where: Base-Base interactions energy: -130.906 where: short stacking energy: -51.490 Base-Backbone interact. energy: -0.184 local terms energy: -73.867481 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -12.090 Dist. restrs. and SS energy: 5.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -207.405669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.405669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.158193 (E_RNA) where: Base-Base interactions energy: -133.637 where: short stacking energy: -56.918 Base-Backbone interact. energy: 0.294 local terms energy: -77.856659 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -186.414105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.414105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.415275 (E_RNA) where: Base-Base interactions energy: -121.952 where: short stacking energy: -44.921 Base-Backbone interact. energy: -0.468 local terms energy: -67.511799 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -196.639686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.639686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.354710 (E_RNA) where: Base-Base interactions energy: -134.498 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.266 local terms energy: -63.303140 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -169.696412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.696412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.061973 (E_RNA) where: Base-Base interactions energy: -117.960 where: short stacking energy: -33.683 Base-Backbone interact. energy: 0.041 local terms energy: -56.142694 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -13.030 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -10.948 Dist. restrs. and SS energy: 4.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.285714 Total energy: -169.131164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.131164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.408412 (E_RNA) where: Base-Base interactions energy: -103.865 where: short stacking energy: -40.556 Base-Backbone interact. energy: 0.971 local terms energy: -69.526476 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.104 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -125.895191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.895191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.543870 (E_RNA) where: Base-Base interactions energy: -82.569 where: short stacking energy: -33.482 Base-Backbone interact. energy: -0.477 local terms energy: -45.498434 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -10.770 flat angles C4'-P-C4' energy: -11.085 flat angles P-C4'-P energy: -5.968 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 2.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -229.230035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.230035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.416598 (E_RNA) where: Base-Base interactions energy: -144.788 where: short stacking energy: -65.887 Base-Backbone interact. energy: -0.013 local terms energy: -85.416059 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -212.505565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.505565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.426471 (E_RNA) where: Base-Base interactions energy: -141.444 where: short stacking energy: -61.070 Base-Backbone interact. energy: 0.138 local terms energy: -76.103860 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -189.310763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.310763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.009441 (E_RNA) where: Base-Base interactions energy: -123.803 where: short stacking energy: -54.558 Base-Backbone interact. energy: -0.056 local terms energy: -69.150217 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -14.738 Dist. restrs. and SS energy: 3.699 (S_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: 1.092857 Total energy: -201.639358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.639358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.630511 (E_RNA) where: Base-Base interactions energy: -133.699 where: short stacking energy: -59.966 Base-Backbone interact. energy: -0.365 local terms energy: -69.211439 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -10.765 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -17.690 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -186.470740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.470740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.780851 (E_RNA) where: Base-Base interactions energy: -125.079 where: short stacking energy: -55.515 Base-Backbone interact. energy: -0.158 local terms energy: -64.854312 where: bonds (distance) C4'-P energy: -12.799 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -172.316622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.316622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.741194 (E_RNA) where: Base-Base interactions energy: -122.977 where: short stacking energy: -49.348 Base-Backbone interact. energy: 0.828 local terms energy: -52.592151 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -10.966 flat angles C4'-P-C4' energy: -11.144 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -14.661 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -146.603413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.603413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.300202 (E_RNA) where: Base-Base interactions energy: -88.595 where: short stacking energy: -35.224 Base-Backbone interact. energy: -0.268 local terms energy: -61.437181 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 3.697 (S_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: 33 Temperature: 1.350000 Total energy: -129.473132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.473132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.407707 (E_RNA) where: Base-Base interactions energy: -82.428 where: short stacking energy: -30.606 Base-Backbone interact. energy: -0.461 local terms energy: -51.518893 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -6.102 tors. eta vs tors. theta energy: -3.495 Dist. restrs. and SS energy: 4.935 (S_DIST_RNA) chem. 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: -223.119996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.119996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.364618 (E_RNA) where: Base-Base interactions energy: -148.499 where: short stacking energy: -64.051 Base-Backbone interact. energy: 0.792 local terms energy: -75.833569 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -210.743507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.743507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.249365 (E_RNA) where: Base-Base interactions energy: -131.711 where: short stacking energy: -49.940 Base-Backbone interact. energy: -0.268 local terms energy: -82.270002 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -17.445 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -211.078600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.078600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.521752 (E_RNA) where: Base-Base interactions energy: -141.898 where: short stacking energy: -60.246 Base-Backbone interact. energy: 0.795 local terms energy: -71.178530 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -14.785 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -17.213 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 34 Temperature: 1.092857 Total energy: -187.918455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.918455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.070651 (E_RNA) where: Base-Base interactions energy: -129.480 where: short stacking energy: -51.062 Base-Backbone interact. energy: -0.212 local terms energy: -63.378605 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -4.953 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -171.689469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.689469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.781160 (E_RNA) where: Base-Base interactions energy: -110.519 where: short stacking energy: -35.230 Base-Backbone interact. energy: -0.188 local terms energy: -66.074092 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -165.080866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.080866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.514396 (E_RNA) where: Base-Base interactions energy: -101.737 where: short stacking energy: -43.066 Base-Backbone interact. energy: -0.041 local terms energy: -67.757885 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -9.209 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -150.713957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.713957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.327666 (E_RNA) where: Base-Base interactions energy: -103.917 where: short stacking energy: -37.760 Base-Backbone interact. energy: 2.054 local terms energy: -57.464499 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 8.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -137.878050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.878050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.522597 (E_RNA) where: Base-Base interactions energy: -84.114 where: short stacking energy: -26.315 Base-Backbone interact. energy: 0.258 local terms energy: -58.666666 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -8.077 Dist. restrs. and SS energy: 4.645 (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: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -224.491301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.491301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.776869 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.105 local terms energy: -77.964928 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -19.389 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -216.387232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.387232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.707075 (E_RNA) where: Base-Base interactions energy: -145.356 where: short stacking energy: -60.822 Base-Backbone interact. energy: -0.090 local terms energy: -71.261367 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -15.328 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: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.028571 Total energy: -204.452136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.452136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.270537 (E_RNA) where: Base-Base interactions energy: -133.649 where: short stacking energy: -51.106 Base-Backbone interact. energy: -0.199 local terms energy: -74.422373 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -13.305 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -15.933 Dist. restrs. and SS energy: 3.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -182.378019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.378019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.575661 (E_RNA) where: Base-Base interactions energy: -116.055 where: short stacking energy: -34.801 Base-Backbone interact. energy: 0.002 local terms energy: -69.522053 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -177.010737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.010737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.572200 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -50.402 Base-Backbone interact. energy: -0.169 local terms energy: -63.844800 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -11.469 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -150.676700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.676700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.963577 (E_RNA) where: Base-Base interactions energy: -103.341 where: short stacking energy: -39.673 Base-Backbone interact. energy: 0.404 local terms energy: -61.027241 where: bonds (distance) C4'-P energy: -11.503 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -11.586 Dist. restrs. and SS energy: 13.287 (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: 4 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -145.097063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.097063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.403187 (E_RNA) where: Base-Base interactions energy: -103.812 where: short stacking energy: -34.223 Base-Backbone interact. energy: -0.010 local terms energy: -45.149772 where: bonds (distance) C4'-P energy: -7.188 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 3.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -140.304016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.304016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.282429 (E_RNA) where: Base-Base interactions energy: -89.232 where: short stacking energy: -34.042 Base-Backbone interact. energy: -0.204 local terms energy: -55.846879 where: bonds (distance) C4'-P energy: -7.465 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 4.978 (S_DIST_RNA) chem. 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: -236.306798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.306798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.337256 (E_RNA) where: Base-Base interactions energy: -152.380 where: short stacking energy: -68.270 Base-Backbone interact. energy: -0.092 local terms energy: -83.865414 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -224.125856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.125856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.307426 (E_RNA) where: Base-Base interactions energy: -153.380 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.357 local terms energy: -71.859362 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -13.685 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -200.213716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.213716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.453517 (E_RNA) where: Base-Base interactions energy: -128.228 where: short stacking energy: -55.013 Base-Backbone interact. energy: 1.082 local terms energy: -78.308166 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 5.240 (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: 5 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -180.118109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.118109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.742423 (E_RNA) where: Base-Base interactions energy: -113.827 where: short stacking energy: -48.686 Base-Backbone interact. energy: -0.120 local terms energy: -73.795570 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -14.365 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -151.890911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.890911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.788907 (E_RNA) where: Base-Base interactions energy: -83.921 where: short stacking energy: -35.223 Base-Backbone interact. energy: 1.217 local terms energy: -76.085452 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -8.197 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -171.928690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.928690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.550939 (E_RNA) where: Base-Base interactions energy: -111.081 where: short stacking energy: -40.747 Base-Backbone interact. energy: -0.211 local terms energy: -66.527465 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 5.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -151.988443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.988443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.865984 (E_RNA) where: Base-Base interactions energy: -100.423 where: short stacking energy: -32.581 Base-Backbone interact. energy: -0.025 local terms energy: -58.417262 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -10.198 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 6.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -142.431270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.431270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.305188 (E_RNA) where: Base-Base interactions energy: -93.244 where: short stacking energy: -43.448 Base-Backbone interact. energy: -0.006 local terms energy: -55.055032 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -7.789 flat angles C4'-P-C4' energy: -9.881 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -9.572 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -228.968847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.968847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.179595 (E_RNA) where: Base-Base interactions energy: -150.998 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.056 local terms energy: -78.125763 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -16.508 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -20.895 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: 7 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -220.580185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.580185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.847275 (E_RNA) where: Base-Base interactions energy: -145.488 where: short stacking energy: -65.931 Base-Backbone interact. energy: -0.091 local terms energy: -76.114648 where: bonds (distance) C4'-P energy: -12.606 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -204.957164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.957164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.195188 (E_RNA) where: Base-Base interactions energy: -136.108 where: short stacking energy: -56.641 Base-Backbone interact. energy: 2.487 local terms energy: -76.574097 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -16.444 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -186.765283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.765283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.468892 (E_RNA) where: Base-Base interactions energy: -120.631 where: short stacking energy: -52.439 Base-Backbone interact. energy: -0.510 local terms energy: -73.327962 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 7.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -165.266799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.266799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.024230 (E_RNA) where: Base-Base interactions energy: -110.184 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.298 local terms energy: -59.542876 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -2.526 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 4.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.221429 Total energy: -158.318008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.318008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.191620 (E_RNA) where: Base-Base interactions energy: -107.284 where: short stacking energy: -44.122 Base-Backbone interact. energy: 0.341 local terms energy: -54.248023 where: bonds (distance) C4'-P energy: -13.954 bonds (distance) P-C4' energy: -12.982 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 2.874 (S_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: 37 Temperature: 1.285714 Total energy: -151.398895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.398895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.771305 (E_RNA) where: Base-Base interactions energy: -109.503 where: short stacking energy: -42.536 Base-Backbone interact. energy: -0.320 local terms energy: -48.196795 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -9.569 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -4.795 Dist. restrs. and SS energy: 5.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -141.273353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.273353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.794719 (E_RNA) where: Base-Base interactions energy: -88.389 where: short stacking energy: -37.499 Base-Backbone interact. energy: -0.109 local terms energy: -57.296093 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -8.586 Dist. restrs. and SS energy: 4.521 (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: 1 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -233.510103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.510103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.955474 (E_RNA) where: Base-Base interactions energy: -150.089 where: short stacking energy: -69.457 Base-Backbone interact. energy: 0.516 local terms energy: -84.382332 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -17.248 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -21.394 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -212.615527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.615527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.003197 (E_RNA) where: Base-Base interactions energy: -140.032 where: short stacking energy: -57.209 Base-Backbone interact. energy: -0.275 local terms energy: -72.696750 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -12.162 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: 2 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -191.119326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.119326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.881742 (E_RNA) where: Base-Base interactions energy: -120.263 where: short stacking energy: -46.870 Base-Backbone interact. energy: 0.043 local terms energy: -74.661582 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -10.977 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -193.452125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.452125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.682867 (E_RNA) where: Base-Base interactions energy: -125.471 where: short stacking energy: -56.819 Base-Backbone interact. energy: 5.792 local terms energy: -76.003998 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 2.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -181.728099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.728099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.837883 (E_RNA) where: Base-Base interactions energy: -118.573 where: short stacking energy: -43.768 Base-Backbone interact. energy: -0.246 local terms energy: -67.436581 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -14.680 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 4.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -183.346622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.346622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.100184 (E_RNA) where: Base-Base interactions energy: -114.908 where: short stacking energy: -41.500 Base-Backbone interact. energy: -0.119 local terms energy: -71.073699 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -15.003 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -170.250344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.250344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.728980 (E_RNA) where: Base-Base interactions energy: -115.483 where: short stacking energy: -42.994 Base-Backbone interact. energy: 1.137 local terms energy: -56.383791 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -5.156 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -144.997131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.997131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.407576 (E_RNA) where: Base-Base interactions energy: -85.930 where: short stacking energy: -32.652 Base-Backbone interact. energy: 0.319 local terms energy: -65.797145 where: bonds (distance) C4'-P energy: -10.699 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 6.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -227.797492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.797492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.290242 (E_RNA) where: Base-Base interactions energy: -151.799 where: short stacking energy: -67.532 Base-Backbone interact. energy: -0.158 local terms energy: -76.333635 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -202.340623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.340623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.423956 (E_RNA) where: Base-Base interactions energy: -132.927 where: short stacking energy: -46.191 Base-Backbone interact. energy: -0.333 local terms energy: -71.164258 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -8.043 Dist. restrs. and SS energy: 2.083 (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: 7 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -218.968997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.968997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.694691 (E_RNA) where: Base-Base interactions energy: -137.559 where: short stacking energy: -63.539 Base-Backbone interact. energy: -0.247 local terms energy: -82.525057 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -190.982531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.982531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.862636 (E_RNA) where: Base-Base interactions energy: -124.162 where: short stacking energy: -49.286 Base-Backbone interact. energy: -0.085 local terms energy: -70.476728 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -12.898 Dist. restrs. and SS energy: 2.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -200.683127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.683127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.935057 (E_RNA) where: Base-Base interactions energy: -131.362 where: short stacking energy: -52.231 Base-Backbone interact. energy: -0.001 local terms energy: -71.571678 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -16.989 Dist. restrs. and SS energy: 2.252 (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: 8 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -181.343544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.343544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.931434 (E_RNA) where: Base-Base interactions energy: -119.176 where: short stacking energy: -37.588 Base-Backbone interact. energy: -0.256 local terms energy: -63.499820 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 1.588 (S_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: 39 Temperature: 1.285714 Total energy: -171.290815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.290815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.318555 (E_RNA) where: Base-Base interactions energy: -107.846 where: short stacking energy: -32.387 Base-Backbone interact. energy: -0.056 local terms energy: -64.416947 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.817 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.541 tors. eta vs tors. theta energy: -10.783 Dist. restrs. and SS energy: 1.028 (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: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -146.911082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.911082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.155061 (E_RNA) where: Base-Base interactions energy: -95.463 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.175 local terms energy: -57.517702 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -8.036 Dist. restrs. and SS energy: 6.244 (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: 40 Temperature: 0.900000 Total energy: -225.342747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.342747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172985 (E_RNA) where: Base-Base interactions energy: -147.609 where: short stacking energy: -63.164 Base-Backbone interact. energy: -0.053 local terms energy: -78.510413 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -196.505064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.505064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.354964 (E_RNA) where: Base-Base interactions energy: -138.595 where: short stacking energy: -56.577 Base-Backbone interact. energy: 0.718 local terms energy: -61.478075 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -10.749 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.028571 Total energy: -214.008463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.008463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.092288 (E_RNA) where: Base-Base interactions energy: -136.497 where: short stacking energy: -65.301 Base-Backbone interact. energy: -0.122 local terms energy: -78.473167 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 1.084 (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: 3 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -164.536455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.536455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.520960 (E_RNA) where: Base-Base interactions energy: -117.511 where: short stacking energy: -38.483 Base-Backbone interact. energy: -0.200 local terms energy: -52.341631 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -190.768371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.768371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.736971 (E_RNA) where: Base-Base interactions energy: -123.413 where: short stacking energy: -46.805 Base-Backbone interact. energy: -0.397 local terms energy: -68.926977 where: bonds (distance) C4'-P energy: -15.976 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -175.400942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.400942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.160608 (E_RNA) where: Base-Base interactions energy: -107.766 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.008 local terms energy: -70.386118 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -13.658 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -182.859505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.859505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.553355 (E_RNA) where: Base-Base interactions energy: -119.328 where: short stacking energy: -47.355 Base-Backbone interact. energy: -0.029 local terms energy: -64.195630 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -9.085 tors. eta vs tors. theta energy: -16.240 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -143.551576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.551576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.706026 (E_RNA) where: Base-Base interactions energy: -92.040 where: short stacking energy: -34.731 Base-Backbone interact. energy: 0.260 local terms energy: -55.926760 where: bonds (distance) C4'-P energy: -7.504 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 4.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -236.273952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.273952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.756910 (E_RNA) where: Base-Base interactions energy: -150.852 where: short stacking energy: -69.207 Base-Backbone interact. energy: -0.212 local terms energy: -85.843945 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -23.476 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -222.441619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.441619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.747416 (E_RNA) where: Base-Base interactions energy: -147.202 where: short stacking energy: -71.130 Base-Backbone interact. energy: 3.878 local terms energy: -80.162023 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -200.164480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.164480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.909307 (E_RNA) where: Base-Base interactions energy: -130.190 where: short stacking energy: -43.743 Base-Backbone interact. energy: -0.424 local terms energy: -71.294994 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -183.974164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.974164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.013628 (E_RNA) where: Base-Base interactions energy: -118.523 where: short stacking energy: -44.639 Base-Backbone interact. energy: -0.150 local terms energy: -68.341167 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -9.341 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -166.925079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.925079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.324630 (E_RNA) where: Base-Base interactions energy: -107.960 where: short stacking energy: -44.702 Base-Backbone interact. energy: -0.110 local terms energy: -64.302035 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -5.236 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 3.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -185.783346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.783346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.863405 (E_RNA) where: Base-Base interactions energy: -127.016 where: short stacking energy: -52.911 Base-Backbone interact. energy: -0.018 local terms energy: -61.019296 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -11.017 flat angles C4'-P-C4' energy: -9.578 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -167.228579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.228579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.408206 (E_RNA) where: Base-Base interactions energy: -107.550 where: short stacking energy: -39.976 Base-Backbone interact. energy: -0.003 local terms energy: -63.855096 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -144.891660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.891660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.630653 (E_RNA) where: Base-Base interactions energy: -97.855 where: short stacking energy: -30.586 Base-Backbone interact. energy: -0.099 local terms energy: -50.676627 where: bonds (distance) C4'-P energy: -13.748 bonds (distance) P-C4' energy: -5.377 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -239.768659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.768659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.015068 (E_RNA) where: Base-Base interactions energy: -154.004 where: short stacking energy: -70.442 Base-Backbone interact. energy: -0.278 local terms energy: -85.732789 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -19.284 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: 1 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -219.636746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.636746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.007013 (E_RNA) where: Base-Base interactions energy: -136.192 where: short stacking energy: -56.734 Base-Backbone interact. energy: -0.200 local terms energy: -83.614680 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -12.226 tors. eta vs tors. theta energy: -22.556 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -186.690138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.690138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.895393 (E_RNA) where: Base-Base interactions energy: -119.292 where: short stacking energy: -39.712 Base-Backbone interact. energy: -0.420 local terms energy: -68.183329 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -9.983 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -193.371824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.371824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.808035 (E_RNA) where: Base-Base interactions energy: -129.637 where: short stacking energy: -38.962 Base-Backbone interact. energy: -0.423 local terms energy: -67.747850 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -10.093 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 4.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -211.679143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.679143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.320449 (E_RNA) where: Base-Base interactions energy: -138.146 where: short stacking energy: -61.025 Base-Backbone interact. energy: -0.004 local terms energy: -75.170766 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -10.473 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -164.186627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.186627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.484094 (E_RNA) where: Base-Base interactions energy: -108.809 where: short stacking energy: -37.748 Base-Backbone interact. energy: -0.041 local terms energy: -61.686041 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -161.653785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.653785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.989916 (E_RNA) where: Base-Base interactions energy: -105.710 where: short stacking energy: -33.343 Base-Backbone interact. energy: -0.018 local terms energy: -62.261802 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -10.600 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -13.471 Dist. restrs. and SS energy: 6.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -156.076958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.076958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.144768 (E_RNA) where: Base-Base interactions energy: -101.157 where: short stacking energy: -34.456 Base-Backbone interact. energy: -0.070 local terms energy: -63.712255 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -5.006 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 7.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -224.597604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.597604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.051143 (E_RNA) where: Base-Base interactions energy: -148.130 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.250 local terms energy: -76.670927 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -17.771 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -218.814249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.814249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.091841 (E_RNA) where: Base-Base interactions energy: -143.047 where: short stacking energy: -56.688 Base-Backbone interact. energy: -0.156 local terms energy: -75.889304 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -15.006 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -204.610768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.610768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.496558 (E_RNA) where: Base-Base interactions energy: -132.889 where: short stacking energy: -48.614 Base-Backbone interact. energy: -0.301 local terms energy: -74.450239 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -11.027 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 2.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -198.542533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.542533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.742523 (E_RNA) where: Base-Base interactions energy: -128.094 where: short stacking energy: -56.946 Base-Backbone interact. energy: -0.002 local terms energy: -71.646920 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -16.717 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.157143 Total energy: -191.879777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.879777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.156091 (E_RNA) where: Base-Base interactions energy: -131.704 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.650 local terms energy: -60.802130 where: bonds (distance) C4'-P energy: -8.659 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -170.179848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.179848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.182247 (E_RNA) where: Base-Base interactions energy: -105.428 where: short stacking energy: -42.678 Base-Backbone interact. energy: -0.218 local terms energy: -71.536087 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 7.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -164.902973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.902973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.561275 (E_RNA) where: Base-Base interactions energy: -113.522 where: short stacking energy: -45.384 Base-Backbone interact. energy: -0.032 local terms energy: -57.843681 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -10.151 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 5.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -159.975340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.975340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.741550 (E_RNA) where: Base-Base interactions energy: -100.580 where: short stacking energy: -40.840 Base-Backbone interact. energy: -0.203 local terms energy: -61.958735 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -4.830 tors. eta vs tors. theta energy: -11.268 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -222.450442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.450442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.698866 (E_RNA) where: Base-Base interactions energy: -144.692 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.280 local terms energy: -77.727388 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -219.809505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.809505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.879586 (E_RNA) where: Base-Base interactions energy: -147.548 where: short stacking energy: -57.373 Base-Backbone interact. energy: -0.247 local terms energy: -73.084527 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -11.548 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -16.868 Dist. restrs. and SS energy: 1.070 (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: 4 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -209.567779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.567779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.288836 (E_RNA) where: Base-Base interactions energy: -130.218 where: short stacking energy: -58.025 Base-Backbone interact. energy: -0.018 local terms energy: -81.052620 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -197.832260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.832260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.781194 (E_RNA) where: Base-Base interactions energy: -127.746 where: short stacking energy: -55.662 Base-Backbone interact. energy: -1.049 local terms energy: -71.985496 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -20.457 Dist. restrs. and SS energy: 2.949 (S_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: 44 Temperature: 1.157143 Total energy: -189.738520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.738520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.682022 (E_RNA) where: Base-Base interactions energy: -122.472 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.395 local terms energy: -68.814529 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 1.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -169.635496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.635496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.527293 (E_RNA) where: Base-Base interactions energy: -112.186 where: short stacking energy: -37.093 Base-Backbone interact. energy: -0.060 local terms energy: -62.580644 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -14.284 Dist. restrs. and SS energy: 4.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -162.110864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.110864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.618978 (E_RNA) where: Base-Base interactions energy: -110.947 where: short stacking energy: -47.515 Base-Backbone interact. energy: 0.696 local terms energy: -61.367359 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -8.213 Dist. restrs. and SS energy: 9.508 (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: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -152.702038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.702038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.092107 (E_RNA) where: Base-Base interactions energy: -114.349 where: short stacking energy: -36.522 Base-Backbone interact. energy: 2.679 local terms energy: -44.421496 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -4.245 flat angles P-C4'-P energy: -2.910 tors. eta vs tors. theta energy: -11.522 Dist. restrs. and SS energy: 3.390 (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: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -213.810724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.810724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.960335 (E_RNA) where: Base-Base interactions energy: -146.839 where: short stacking energy: -56.951 Base-Backbone interact. energy: -0.290 local terms energy: -66.831455 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -5.963 tors. eta vs tors. theta energy: -13.660 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: 45 Temperature: 0.964286 Total energy: -208.283655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.283655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.524603 (E_RNA) where: Base-Base interactions energy: -136.241 where: short stacking energy: -57.883 Base-Backbone interact. energy: -0.194 local terms energy: -72.089932 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -10.991 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -16.944 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: 4 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -206.315362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.315362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.555212 (E_RNA) where: Base-Base interactions energy: -126.183 where: short stacking energy: -60.513 Base-Backbone interact. energy: -0.172 local terms energy: -85.200108 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -22.455 Dist. restrs. and SS energy: 5.240 (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: 2 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -182.232662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.232662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.812699 (E_RNA) where: Base-Base interactions energy: -120.047 where: short stacking energy: -51.889 Base-Backbone interact. energy: -0.251 local terms energy: -64.826726 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -5.228 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -180.301028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.301028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.053954 (E_RNA) where: Base-Base interactions energy: -119.959 where: short stacking energy: -43.191 Base-Backbone interact. energy: -0.306 local terms energy: -62.788700 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -163.365979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.365979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.092395 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -41.479 Base-Backbone interact. energy: -0.031 local terms energy: -48.436300 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -8.539 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -2.599 tors. eta vs tors. theta energy: -11.170 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -138.075777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.075777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.461558 (E_RNA) where: Base-Base interactions energy: -89.588 where: short stacking energy: -44.171 Base-Backbone interact. energy: 3.254 local terms energy: -64.127074 where: bonds (distance) C4'-P energy: -11.781 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 12.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -133.954725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.954725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.047687 (E_RNA) where: Base-Base interactions energy: -84.917 where: short stacking energy: -24.508 Base-Backbone interact. energy: -0.193 local terms energy: -56.937773 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -16.920 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 8.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -217.880251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.880251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.351147 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -62.459 Base-Backbone interact. energy: -0.039 local terms energy: -83.847343 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -218.780785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.780785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.200247 (E_RNA) where: Base-Base interactions energy: -145.787 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.262 local terms energy: -73.232417 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -8.173 tors. eta vs tors. theta energy: -19.173 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -205.800473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.800473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.574311 (E_RNA) where: Base-Base interactions energy: -132.660 where: short stacking energy: -56.734 Base-Backbone interact. energy: -0.008 local terms energy: -73.906151 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -13.761 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: 4, replica: 2 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -181.275090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.275090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.731546 (E_RNA) where: Base-Base interactions energy: -120.623 where: short stacking energy: -46.805 Base-Backbone interact. energy: -0.864 local terms energy: -62.907899 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -11.889 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -186.384740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.384740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.060543 (E_RNA) where: Base-Base interactions energy: -125.122 where: short stacking energy: -48.097 Base-Backbone interact. energy: 1.828 local terms energy: -68.766594 where: bonds (distance) C4'-P energy: -15.285 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -13.451 Dist. restrs. and SS energy: 5.676 (S_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: 46 Temperature: 1.221429 Total energy: -180.077134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.077134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.245369 (E_RNA) where: Base-Base interactions energy: -114.584 where: short stacking energy: -51.950 Base-Backbone interact. energy: -0.525 local terms energy: -70.136206 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -7.066 tors. eta vs tors. theta energy: -13.656 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: 7, replica: 3 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -125.913348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.913348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.333177 (E_RNA) where: Base-Base interactions energy: -74.912 where: short stacking energy: -20.172 Base-Backbone interact. energy: -0.268 local terms energy: -59.663574 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 7.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -111.260283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.260283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.099270 (E_RNA) where: Base-Base interactions energy: -76.965 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.614 local terms energy: -40.519919 where: bonds (distance) C4'-P energy: -3.290 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -10.446 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -219.336727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.336727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.304280 (E_RNA) where: Base-Base interactions energy: -139.681 where: short stacking energy: -61.617 Base-Backbone interact. energy: -0.087 local terms energy: -81.535458 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -19.258 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -205.510381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.510381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.556916 (E_RNA) where: Base-Base interactions energy: -135.347 where: short stacking energy: -56.738 Base-Backbone interact. energy: -0.134 local terms energy: -72.076499 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 2.047 (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: 7 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -217.617273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.617273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.749897 (E_RNA) where: Base-Base interactions energy: -158.408 where: short stacking energy: -70.146 Base-Backbone interact. energy: -0.214 local terms energy: -59.127480 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -8.169 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -19.353 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: 47 Temperature: 1.092857 Total energy: -198.197232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.197232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.411568 (E_RNA) where: Base-Base interactions energy: -127.934 where: short stacking energy: -52.040 Base-Backbone interact. energy: -0.022 local terms energy: -73.455210 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -17.790 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 3.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -163.384769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.384769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.270487 (E_RNA) where: Base-Base interactions energy: -110.025 where: short stacking energy: -44.318 Base-Backbone interact. energy: 0.219 local terms energy: -61.167432 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -9.765 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -7.794 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -174.538215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.538215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.274441 (E_RNA) where: Base-Base interactions energy: -114.460 where: short stacking energy: -44.534 Base-Backbone interact. energy: -0.431 local terms energy: -62.383239 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -7.921 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -114.177701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.177701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.944531 (E_RNA) where: Base-Base interactions energy: -74.757 where: short stacking energy: -36.626 Base-Backbone interact. energy: 0.311 local terms energy: -51.498891 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 11.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -123.898306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.898306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.846502 (E_RNA) where: Base-Base interactions energy: -85.109 where: short stacking energy: -33.145 Base-Backbone interact. energy: -0.437 local terms energy: -44.300259 where: bonds (distance) C4'-P energy: -9.022 bonds (distance) P-C4' energy: -8.892 flat angles C4'-P-C4' energy: -10.655 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -8.117 Dist. restrs. and SS energy: 5.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -223.712099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.712099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.761441 (E_RNA) where: Base-Base interactions energy: -146.010 where: short stacking energy: -61.432 Base-Backbone interact. energy: -0.335 local terms energy: -77.416215 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -203.151389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.151389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.088911 (E_RNA) where: Base-Base interactions energy: -131.914 where: short stacking energy: -53.452 Base-Backbone interact. energy: -0.105 local terms energy: -72.069395 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -13.510 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -209.703150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.703150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.938309 (E_RNA) where: Base-Base interactions energy: -142.070 where: short stacking energy: -65.564 Base-Backbone interact. energy: 5.546 local terms energy: -73.414022 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -8.399 tors. eta vs tors. theta energy: -16.570 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -185.566605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.566605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.233864 (E_RNA) where: Base-Base interactions energy: -120.592 where: short stacking energy: -53.277 Base-Backbone interact. energy: -0.313 local terms energy: -69.328785 where: bonds (distance) C4'-P energy: -10.758 bonds (distance) P-C4' energy: -16.168 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -9.176 tors. eta vs tors. theta energy: -15.858 Dist. restrs. and SS energy: 4.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -163.404245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.404245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.094460 (E_RNA) where: Base-Base interactions energy: -106.150 where: short stacking energy: -43.430 Base-Backbone interact. energy: -0.428 local terms energy: -59.516238 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -10.647 flat angles P-C4'-P energy: -5.392 tors. eta vs tors. theta energy: -11.542 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -153.824338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.824338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.790323 (E_RNA) where: Base-Base interactions energy: -104.947 where: short stacking energy: -36.099 Base-Backbone interact. energy: -0.252 local terms energy: -51.026724 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -10.764 flat angles C4'-P-C4' energy: -9.804 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -10.966 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -133.013752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.013752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.566001 (E_RNA) where: Base-Base interactions energy: -88.948 where: short stacking energy: -36.073 Base-Backbone interact. energy: -0.351 local terms energy: -52.267339 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -8.173 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -9.663 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -108.474410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.474410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.850986 (E_RNA) where: Base-Base interactions energy: -76.980 where: short stacking energy: -30.062 Base-Backbone interact. energy: -0.350 local terms energy: -39.521480 where: bonds (distance) C4'-P energy: -7.178 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -11.207 flat angles P-C4'-P energy: -5.920 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 8.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -226.237904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.237904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.388138 (E_RNA) where: Base-Base interactions energy: -141.108 where: short stacking energy: -58.254 Base-Backbone interact. energy: -0.255 local terms energy: -85.025572 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -20.054 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: 49 Temperature: 0.964286 Total energy: -213.939117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.939117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.263199 (E_RNA) where: Base-Base interactions energy: -148.521 where: short stacking energy: -63.379 Base-Backbone interact. energy: -0.257 local terms energy: -66.588869 where: bonds (distance) C4'-P energy: -11.934 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -18.686 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -13.147 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -197.749576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.749576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.784985 (E_RNA) where: Base-Base interactions energy: -131.080 where: short stacking energy: -41.826 Base-Backbone interact. energy: -0.091 local terms energy: -67.614077 where: bonds (distance) C4'-P energy: -11.822 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -11.608 Dist. restrs. and SS energy: 1.035 (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: 49 Temperature: 1.092857 Total energy: -197.904267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.904267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.525570 (E_RNA) where: Base-Base interactions energy: -127.333 where: short stacking energy: -58.836 Base-Backbone interact. energy: -0.380 local terms energy: -75.811767 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 5.621 (S_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: 1.157143 Total energy: -166.544674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.544674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.145526 (E_RNA) where: Base-Base interactions energy: -112.351 where: short stacking energy: -44.281 Base-Backbone interact. energy: -0.620 local terms energy: -58.463895 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 4.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -162.288626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.288626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.443954 (E_RNA) where: Base-Base interactions energy: -103.799 where: short stacking energy: -37.343 Base-Backbone interact. energy: 1.219 local terms energy: -62.045353 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -12.371 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.285714 Total energy: -147.102259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.102259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.638384 (E_RNA) where: Base-Base interactions energy: -89.073 where: short stacking energy: -33.578 Base-Backbone interact. energy: -0.489 local terms energy: -60.076041 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -8.362 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -109.548916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.548916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.231016 (E_RNA) where: Base-Base interactions energy: -71.651 where: short stacking energy: -23.307 Base-Backbone interact. energy: -0.132 local terms energy: -46.448800 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -10.471 flat angles C4'-P-C4' energy: -10.737 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -211.357648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.357648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.478251 (E_RNA) where: Base-Base interactions energy: -143.486 where: short stacking energy: -58.620 Base-Backbone interact. energy: -0.455 local terms energy: -67.563164 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -10.732 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -233.064232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.064232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.423675 (E_RNA) where: Base-Base interactions energy: -153.835 where: short stacking energy: -65.778 Base-Backbone interact. energy: -0.324 local terms energy: -79.760844 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -207.824334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.824334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.828370 (E_RNA) where: Base-Base interactions energy: -131.677 where: short stacking energy: -58.769 Base-Backbone interact. energy: -0.468 local terms energy: -80.683356 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 5.004 (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: 4 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -206.655497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.655497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.124952 (E_RNA) where: Base-Base interactions energy: -130.538 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.122 local terms energy: -78.464242 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 2.469 (S_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: 50 Temperature: 1.157143 Total energy: -170.273597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.273597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.718577 (E_RNA) where: Base-Base interactions energy: -110.902 where: short stacking energy: -43.515 Base-Backbone interact. energy: 0.808 local terms energy: -63.624704 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -10.194 Dist. restrs. and SS energy: 3.445 (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: 2 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -158.417344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.417344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.077859 (E_RNA) where: Base-Base interactions energy: -114.558 where: short stacking energy: -45.801 Base-Backbone interact. energy: 3.136 local terms energy: -53.162294 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -4.967 flat angles P-C4'-P energy: -6.294 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 5.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -144.530258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.530258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.311516 (E_RNA) where: Base-Base interactions energy: -84.065 where: short stacking energy: -33.313 Base-Backbone interact. energy: 0.097 local terms energy: -63.342733 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -14.931 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -11.064 Dist. restrs. and SS energy: 2.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -123.598626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.598626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.173884 (E_RNA) where: Base-Base interactions energy: -88.210 where: short stacking energy: -25.333 Base-Backbone interact. energy: -0.187 local terms energy: -41.923467 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -14.782 flat angles C4'-P-C4' energy: -6.060 flat angles P-C4'-P energy: -2.507 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 6.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -215.192238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.192238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.773856 (E_RNA) where: Base-Base interactions energy: -140.948 where: short stacking energy: -59.518 Base-Backbone interact. energy: 0.967 local terms energy: -75.792182 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -11.937 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: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -218.071265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.071265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.158801 (E_RNA) where: Base-Base interactions energy: -142.811 where: short stacking energy: -59.794 Base-Backbone interact. energy: -0.293 local terms energy: -75.054909 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -16.464 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -192.588674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.588674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.439529 (E_RNA) where: Base-Base interactions energy: -121.175 where: short stacking energy: -49.033 Base-Backbone interact. energy: -0.572 local terms energy: -77.045592 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -16.851 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -187.300558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.300558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.505335 (E_RNA) where: Base-Base interactions energy: -125.239 where: short stacking energy: -48.040 Base-Backbone interact. energy: -0.142 local terms energy: -66.125002 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -17.927 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -7.132 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 4.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -188.339099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.339099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.396918 (E_RNA) where: Base-Base interactions energy: -125.737 where: short stacking energy: -57.216 Base-Backbone interact. energy: -0.012 local terms energy: -65.017571 where: bonds (distance) C4'-P energy: -10.776 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -6.956 tors. eta vs tors. theta energy: -17.004 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -156.209290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.209290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.135302 (E_RNA) where: Base-Base interactions energy: -102.211 where: short stacking energy: -35.144 Base-Backbone interact. energy: -0.310 local terms energy: -56.614488 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -8.403 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -8.205 Dist. restrs. and SS energy: 2.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -167.391783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.391783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.921462 (E_RNA) where: Base-Base interactions energy: -112.567 where: short stacking energy: -55.912 Base-Backbone interact. energy: 2.342 local terms energy: -64.696073 where: bonds (distance) C4'-P energy: -15.897 bonds (distance) P-C4' energy: -11.166 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -6.954 tors. eta vs tors. theta energy: -14.076 Dist. restrs. and SS energy: 7.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -107.179179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.179179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.799197 (E_RNA) where: Base-Base interactions energy: -59.758 where: short stacking energy: -15.213 Base-Backbone interact. energy: -0.272 local terms energy: -53.390801 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -9.363 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -1.412 Dist. restrs. and SS energy: 4.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -227.198970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.198970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.198970 (E_RNA) where: Base-Base interactions energy: -148.824 where: short stacking energy: -59.789 Base-Backbone interact. energy: -0.357 local terms energy: -78.043069 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -13.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -213.975409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.975409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.380867 (E_RNA) where: Base-Base interactions energy: -136.378 where: short stacking energy: -60.339 Base-Backbone interact. energy: 0.302 local terms energy: -79.304288 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -16.308 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -15.199 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -187.064297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.064297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.832492 (E_RNA) where: Base-Base interactions energy: -124.962 where: short stacking energy: -51.884 Base-Backbone interact. energy: -0.725 local terms energy: -66.145597 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 4.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -163.345030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.345030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.965557 (E_RNA) where: Base-Base interactions energy: -103.474 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.054 local terms energy: -67.194472 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -9.517 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -13.171 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -196.897847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.897847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.486489 (E_RNA) where: Base-Base interactions energy: -133.859 where: short stacking energy: -55.607 Base-Backbone interact. energy: -0.100 local terms energy: -63.527737 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -14.338 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -15.916 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -158.895691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.895691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.981571 (E_RNA) where: Base-Base interactions energy: -108.681 where: short stacking energy: -43.056 Base-Backbone interact. energy: -0.417 local terms energy: -52.883494 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 3.086 (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: 2 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -161.198225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.198225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.231414 (E_RNA) where: Base-Base interactions energy: -104.702 where: short stacking energy: -28.730 Base-Backbone interact. energy: 3.796 local terms energy: -61.326139 where: bonds (distance) C4'-P energy: -9.786 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -9.474 Dist. restrs. and SS energy: 1.033 (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: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -102.820075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.820075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.463724 (E_RNA) where: Base-Base interactions energy: -75.046 where: short stacking energy: -34.933 Base-Backbone interact. energy: -0.149 local terms energy: -38.046395 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -7.450 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -4.209 tors. eta vs tors. theta energy: -2.655 Dist. restrs. and SS energy: 9.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -219.688510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.688510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.806842 (E_RNA) where: Base-Base interactions energy: -147.492 where: short stacking energy: -59.240 Base-Backbone interact. energy: 0.649 local terms energy: -72.963259 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -212.086326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.086326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.105150 (E_RNA) where: Base-Base interactions energy: -138.546 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.441 local terms energy: -74.118989 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -16.441 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -189.678772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.678772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.313364 (E_RNA) where: Base-Base interactions energy: -124.532 where: short stacking energy: -44.687 Base-Backbone interact. energy: 0.658 local terms energy: -70.439914 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -8.148 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -186.687928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.687928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.924230 (E_RNA) where: Base-Base interactions energy: -119.574 where: short stacking energy: -53.840 Base-Backbone interact. energy: -0.182 local terms energy: -68.168236 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -15.414 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: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -175.639677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.639677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.214188 (E_RNA) where: Base-Base interactions energy: -114.447 where: short stacking energy: -45.822 Base-Backbone interact. energy: -0.109 local terms energy: -64.658226 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -7.129 Dist. restrs. and SS energy: 3.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -161.531512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.531512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.965840 (E_RNA) where: Base-Base interactions energy: -102.214 where: short stacking energy: -29.156 Base-Backbone interact. energy: -0.220 local terms energy: -62.532264 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.285714 Total energy: -160.181361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.181361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.014369 (E_RNA) where: Base-Base interactions energy: -104.628 where: short stacking energy: -44.172 Base-Backbone interact. energy: -0.922 local terms energy: -57.464687 where: bonds (distance) C4'-P energy: -11.359 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -10.046 Dist. restrs. and SS energy: 2.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -93.046639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.046639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.480603 (E_RNA) where: Base-Base interactions energy: -68.998 where: short stacking energy: -24.552 Base-Backbone interact. energy: -0.214 local terms energy: -39.268614 where: bonds (distance) C4'-P energy: -9.616 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. 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: -222.008030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.008030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.767186 (E_RNA) where: Base-Base interactions energy: -146.405 where: short stacking energy: -62.396 Base-Backbone interact. energy: -0.509 local terms energy: -75.852569 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -208.324694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.324694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.739237 (E_RNA) where: Base-Base interactions energy: -139.767 where: short stacking energy: -55.480 Base-Backbone interact. energy: 1.368 local terms energy: -70.339660 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -192.940350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.940350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.375642 (E_RNA) where: Base-Base interactions energy: -125.484 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.193 local terms energy: -69.698371 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 2.435 (S_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: 54 Temperature: 1.092857 Total energy: -195.663723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.663723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.179663 (E_RNA) where: Base-Base interactions energy: -129.529 where: short stacking energy: -54.975 Base-Backbone interact. energy: 1.007 local terms energy: -72.657776 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -15.673 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -16.888 Dist. restrs. and SS energy: 5.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -163.782618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.782618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.741261 (E_RNA) where: Base-Base interactions energy: -104.606 where: short stacking energy: -38.967 Base-Backbone interact. energy: -0.239 local terms energy: -63.055401 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -12.701 flat angles P-C4'-P energy: -12.900 tors. eta vs tors. theta energy: -8.208 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -154.826050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.826050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.033486 (E_RNA) where: Base-Base interactions energy: -100.700 where: short stacking energy: -40.788 Base-Backbone interact. energy: 0.433 local terms energy: -60.012978 where: bonds (distance) C4'-P energy: -8.615 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -9.951 Dist. restrs. and SS energy: 5.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -175.064612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.064612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.259721 (E_RNA) where: Base-Base interactions energy: -115.236 where: short stacking energy: -43.379 Base-Backbone interact. energy: -0.691 local terms energy: -60.332775 where: bonds (distance) C4'-P energy: -9.214 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -108.899895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.899895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.047474 (E_RNA) where: Base-Base interactions energy: -70.764 where: short stacking energy: -24.437 Base-Backbone interact. energy: -0.510 local terms energy: -46.773560 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -2.568 tors. eta vs tors. theta energy: 1.888 Dist. restrs. and SS energy: 9.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -221.156248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.156248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.642296 (E_RNA) where: Base-Base interactions energy: -141.933 where: short stacking energy: -69.114 Base-Backbone interact. energy: -0.248 local terms energy: -80.460041 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -225.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.083557 (E_RNA) where: Base-Base interactions energy: -144.585 where: short stacking energy: -62.831 Base-Backbone interact. energy: -0.288 local terms energy: -81.210152 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -16.416 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: 4 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -196.826377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.826377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.488567 (E_RNA) where: Base-Base interactions energy: -125.204 where: short stacking energy: -56.267 Base-Backbone interact. energy: -0.243 local terms energy: -73.041924 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 1.662 (S_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: 55 Temperature: 1.092857 Total energy: -195.890541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.890541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.712182 (E_RNA) where: Base-Base interactions energy: -120.347 where: short stacking energy: -53.797 Base-Backbone interact. energy: 0.560 local terms energy: -79.925413 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 3.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -155.532069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.532069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.628132 (E_RNA) where: Base-Base interactions energy: -103.834 where: short stacking energy: -38.130 Base-Backbone interact. energy: 0.440 local terms energy: -55.291697 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -8.191 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -7.817 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -163.171541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.171541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.432364 (E_RNA) where: Base-Base interactions energy: -103.282 where: short stacking energy: -37.278 Base-Backbone interact. energy: -0.274 local terms energy: -59.875976 where: bonds (distance) C4'-P energy: -8.791 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -8.178 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: 6 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -124.885585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.885585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.397315 (E_RNA) where: Base-Base interactions energy: -81.322 where: short stacking energy: -29.911 Base-Backbone interact. energy: -0.827 local terms energy: -53.247399 where: bonds (distance) C4'-P energy: -13.078 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -9.383 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: -9.101 Dist. restrs. and SS energy: 10.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -109.648952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.648952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.969215 (E_RNA) where: Base-Base interactions energy: -65.981 where: short stacking energy: -30.121 Base-Backbone interact. energy: -0.146 local terms energy: -51.841755 where: bonds (distance) C4'-P energy: -14.706 bonds (distance) P-C4' energy: -9.495 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -5.487 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 8.320 (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: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -236.953983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.953983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.073740 (E_RNA) where: Base-Base interactions energy: -158.947 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.306 local terms energy: -77.820330 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -13.981 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -17.258 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: 7 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -219.729312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.729312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.873246 (E_RNA) where: Base-Base interactions energy: -142.206 where: short stacking energy: -63.809 Base-Backbone interact. energy: -0.464 local terms energy: -77.203503 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -194.625792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.625792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.273816 (E_RNA) where: Base-Base interactions energy: -126.596 where: short stacking energy: -45.312 Base-Backbone interact. energy: -0.131 local terms energy: -72.947826 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 4.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -183.776506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.776506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.856999 (E_RNA) where: Base-Base interactions energy: -121.777 where: short stacking energy: -46.839 Base-Backbone interact. energy: -0.446 local terms energy: -64.634576 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 3.080 (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: 56 Temperature: 1.157143 Total energy: -195.848844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.848844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.992809 (E_RNA) where: Base-Base interactions energy: -131.046 where: short stacking energy: -53.671 Base-Backbone interact. energy: -0.275 local terms energy: -67.672387 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -12.725 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -15.218 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: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -146.971591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.971591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.695966 (E_RNA) where: Base-Base interactions energy: -104.349 where: short stacking energy: -29.077 Base-Backbone interact. energy: -0.386 local terms energy: -45.932016 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -7.274 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -2.994 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 2.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -124.157229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.157229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.142605 (E_RNA) where: Base-Base interactions energy: -76.001 where: short stacking energy: -34.358 Base-Backbone interact. energy: -0.332 local terms energy: -57.810113 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -5.945 tors. eta vs tors. theta energy: -3.298 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -121.259874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.259874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.903320 (E_RNA) where: Base-Base interactions energy: -71.218 where: short stacking energy: -32.960 Base-Backbone interact. energy: 0.940 local terms energy: -62.118315 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 10.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -232.534222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.534222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.567011 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -64.312 Base-Backbone interact. energy: -0.287 local terms energy: -77.310632 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -18.473 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -200.215465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.215465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.284946 (E_RNA) where: Base-Base interactions energy: -129.978 where: short stacking energy: -49.519 Base-Backbone interact. energy: -0.154 local terms energy: -73.172387 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -14.599 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -14.008 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -214.605598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.605598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.509786 (E_RNA) where: Base-Base interactions energy: -145.607 where: short stacking energy: -63.693 Base-Backbone interact. energy: -0.381 local terms energy: -69.522218 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -15.858 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: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -197.853301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.853301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.338823 (E_RNA) where: Base-Base interactions energy: -133.357 where: short stacking energy: -57.157 Base-Backbone interact. energy: -0.151 local terms energy: -66.830809 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: -11.599 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -175.807175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.807175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.756320 (E_RNA) where: Base-Base interactions energy: -122.722 where: short stacking energy: -52.066 Base-Backbone interact. energy: -0.423 local terms energy: -55.610880 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -10.314 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -167.024310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.024310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.290216 (E_RNA) where: Base-Base interactions energy: -112.630 where: short stacking energy: -44.603 Base-Backbone interact. energy: -0.337 local terms energy: -60.469758 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -9.592 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -11.474 Dist. restrs. and SS energy: 2.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -113.208262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.208262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.205847 (E_RNA) where: Base-Base interactions energy: -58.184 where: short stacking energy: -27.834 Base-Backbone interact. energy: 0.078 local terms energy: -62.100198 where: bonds (distance) C4'-P energy: -15.103 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -4.204 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 6.998 (S_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: 57 Temperature: 1.350000 Total energy: -133.591154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.591154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.292274 (E_RNA) where: Base-Base interactions energy: -94.501 where: short stacking energy: -22.509 Base-Backbone interact. energy: -0.236 local terms energy: -43.418624 where: bonds (distance) C4'-P energy: -6.895 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -6.990 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.863 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -225.064443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.064443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.219509 (E_RNA) where: Base-Base interactions energy: -154.468 where: short stacking energy: -63.298 Base-Backbone interact. energy: 0.691 local terms energy: -71.495872 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -213.035409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.035409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.405290 (E_RNA) where: Base-Base interactions energy: -144.318 where: short stacking energy: -64.069 Base-Backbone interact. energy: -0.106 local terms energy: -70.309404 where: bonds (distance) C4'-P energy: -15.695 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -214.114543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.114543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.757547 (E_RNA) where: Base-Base interactions energy: -134.352 where: short stacking energy: -58.474 Base-Backbone interact. energy: -0.628 local terms energy: -81.474459 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -14.803 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -214.334513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.334513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.522791 (E_RNA) where: Base-Base interactions energy: -136.731 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.273 local terms energy: -77.518911 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -15.525 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: 2 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -173.973430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.973430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.802783 (E_RNA) where: Base-Base interactions energy: -117.711 where: short stacking energy: -43.093 Base-Backbone interact. energy: -0.327 local terms energy: -59.234348 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -8.497 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -178.590659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.590659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.490641 (E_RNA) where: Base-Base interactions energy: -120.552 where: short stacking energy: -44.504 Base-Backbone interact. energy: -0.194 local terms energy: -61.066460 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 2.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -132.316661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.316661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.563512 (E_RNA) where: Base-Base interactions energy: -87.090 where: short stacking energy: -37.368 Base-Backbone interact. energy: -0.277 local terms energy: -53.047049 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.850 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -86.513083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.513083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.572954 (E_RNA) where: Base-Base interactions energy: -53.512 where: short stacking energy: -22.882 Base-Backbone interact. energy: -0.676 local terms energy: -47.384830 where: bonds (distance) C4'-P energy: -7.289 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -12.332 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 15.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -228.800340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.800340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.902530 (E_RNA) where: Base-Base interactions energy: -150.993 where: short stacking energy: -60.533 Base-Backbone interact. energy: 0.613 local terms energy: -78.522563 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -15.164 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -206.904976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.904976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.768045 (E_RNA) where: Base-Base interactions energy: -130.746 where: short stacking energy: -56.862 Base-Backbone interact. energy: -0.420 local terms energy: -77.602586 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -16.565 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: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -204.179168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.179168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.530083 (E_RNA) where: Base-Base interactions energy: -137.755 where: short stacking energy: -59.318 Base-Backbone interact. energy: -0.106 local terms energy: -66.734903 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -13.135 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -186.573059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.573059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.289875 (E_RNA) where: Base-Base interactions energy: -128.223 where: short stacking energy: -54.090 Base-Backbone interact. energy: -0.117 local terms energy: -59.949675 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -8.893 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -201.977612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.977612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.091542 (E_RNA) where: Base-Base interactions energy: -138.526 where: short stacking energy: -64.019 Base-Backbone interact. energy: -0.308 local terms energy: -64.257261 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -9.783 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -13.585 Dist. restrs. and SS energy: 1.114 (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: 59 Temperature: 1.221429 Total energy: -167.670277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.670277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.676013 (E_RNA) where: Base-Base interactions energy: -113.426 where: short stacking energy: -35.851 Base-Backbone interact. energy: -0.246 local terms energy: -57.003544 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -7.973 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 3.006 (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: 59 Temperature: 1.285714 Total energy: -101.990057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.990057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.486274 (E_RNA) where: Base-Base interactions energy: -57.313 where: short stacking energy: -12.463 Base-Backbone interact. energy: -0.115 local terms energy: -50.261498 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -4.678 tors. eta vs tors. theta energy: -1.163 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -92.707462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.707462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.777600 (E_RNA) where: Base-Base interactions energy: -67.313 where: short stacking energy: -19.073 Base-Backbone interact. energy: 1.478 local terms energy: -36.995049 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -7.802 flat angles C4'-P-C4' energy: -7.686 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: -1.107 Dist. restrs. and SS energy: 10.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -228.737403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.737403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.989179 (E_RNA) where: Base-Base interactions energy: -147.170 where: short stacking energy: -63.423 Base-Backbone interact. energy: -0.516 local terms energy: -82.303869 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -18.161 Dist. restrs. and SS energy: 1.252 (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: 60 Temperature: 0.964286 Total energy: -221.439027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.439027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.795072 (E_RNA) where: Base-Base interactions energy: -143.732 where: short stacking energy: -55.755 Base-Backbone interact. energy: -0.692 local terms energy: -77.370786 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -202.946645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.946645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.056639 (E_RNA) where: Base-Base interactions energy: -124.111 where: short stacking energy: -41.903 Base-Backbone interact. energy: -0.108 local terms energy: -80.016668 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -183.455550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.455550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.471360 (E_RNA) where: Base-Base interactions energy: -118.755 where: short stacking energy: -46.816 Base-Backbone interact. energy: -0.064 local terms energy: -65.651923 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -10.652 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: 5, replica: 7 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -190.736066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.736066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.463419 (E_RNA) where: Base-Base interactions energy: -126.482 where: short stacking energy: -51.063 Base-Backbone interact. energy: -0.136 local terms energy: -65.466926 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -12.270 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -183.541228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.541228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.428964 (E_RNA) where: Base-Base interactions energy: -115.111 where: short stacking energy: -53.082 Base-Backbone interact. energy: -0.179 local terms energy: -75.138810 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -15.586 Dist. restrs. and SS energy: 6.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -86.559527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.559527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.689470 (E_RNA) where: Base-Base interactions energy: -50.830 where: short stacking energy: -19.297 Base-Backbone interact. energy: -0.456 local terms energy: -43.404289 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -2.196 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: 1.770 Dist. restrs. and SS energy: 8.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -86.600175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.600175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.236603 (E_RNA) where: Base-Base interactions energy: -52.479 where: short stacking energy: -12.840 Base-Backbone interact. energy: -0.396 local terms energy: -50.399465 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 15.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -227.045617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.045617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.839447 (E_RNA) where: Base-Base interactions energy: -147.757 where: short stacking energy: -66.969 Base-Backbone interact. energy: -0.428 local terms energy: -79.654094 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -202.262301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.262301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.739086 (E_RNA) where: Base-Base interactions energy: -135.479 where: short stacking energy: -51.527 Base-Backbone interact. energy: -0.130 local terms energy: -68.129434 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 1.477 (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: 1 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -220.164831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.164831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.301948 (E_RNA) where: Base-Base interactions energy: -142.311 where: short stacking energy: -60.507 Base-Backbone interact. energy: -0.260 local terms energy: -77.731141 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -205.609696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.609696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.854231 (E_RNA) where: Base-Base interactions energy: -134.841 where: short stacking energy: -55.180 Base-Backbone interact. energy: -0.039 local terms energy: -71.322303 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -10.101 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.157143 Total energy: -193.026751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.026751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.947169 (E_RNA) where: Base-Base interactions energy: -130.136 where: short stacking energy: -55.207 Base-Backbone interact. energy: -0.531 local terms energy: -63.280780 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -15.091 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: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -180.109350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.109350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.348975 (E_RNA) where: Base-Base interactions energy: -114.554 where: short stacking energy: -40.837 Base-Backbone interact. energy: -0.026 local terms energy: -70.769076 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 5.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -88.701382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.701382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.619339 (E_RNA) where: Base-Base interactions energy: -49.796 where: short stacking energy: -13.102 Base-Backbone interact. energy: -0.312 local terms energy: -45.510615 where: bonds (distance) C4'-P energy: -9.814 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -3.212 tors. eta vs tors. theta energy: -0.074 Dist. restrs. and SS energy: 6.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -77.481713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.481713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.730446 (E_RNA) where: Base-Base interactions energy: -47.546 where: short stacking energy: -26.701 Base-Backbone interact. energy: -1.184 local terms energy: -42.031276 where: bonds (distance) C4'-P energy: -13.379 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -4.650 flat angles P-C4'-P energy: -8.323 tors. eta vs tors. theta energy: -1.493 Dist. restrs. and SS energy: 13.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -217.384605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.384605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.689735 (E_RNA) where: Base-Base interactions energy: -140.170 where: short stacking energy: -58.660 Base-Backbone interact. energy: -0.407 local terms energy: -78.112302 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -18.104 Dist. restrs. and SS energy: 1.305 (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: 2 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -200.875834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.875834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.142184 (E_RNA) where: Base-Base interactions energy: -126.290 where: short stacking energy: -48.568 Base-Backbone interact. energy: -0.175 local terms energy: -76.676601 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 2.266 (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: 7 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -214.972826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.972826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.427827 (E_RNA) where: Base-Base interactions energy: -142.377 where: short stacking energy: -62.324 Base-Backbone interact. energy: -0.040 local terms energy: -73.011340 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -214.714111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.714111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.048082 (E_RNA) where: Base-Base interactions energy: -141.261 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.102 local terms energy: -73.684629 where: bonds (distance) C4'-P energy: -8.558 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -18.793 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: 4 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -173.202773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.202773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.344522 (E_RNA) where: Base-Base interactions energy: -110.535 where: short stacking energy: -36.095 Base-Backbone interact. energy: -0.932 local terms energy: -62.877402 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -4.657 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -155.004040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.004040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.212396 (E_RNA) where: Base-Base interactions energy: -108.940 where: short stacking energy: -36.632 Base-Backbone interact. energy: -0.345 local terms energy: -49.300408 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -108.640308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.640308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.743957 (E_RNA) where: Base-Base interactions energy: -60.247 where: short stacking energy: -8.487 Base-Backbone interact. energy: -0.234 local terms energy: -54.262140 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -12.892 flat angles P-C4'-P energy: -3.641 tors. eta vs tors. theta energy: -3.118 Dist. restrs. and SS energy: 6.104 (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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -76.344900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.344900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.115952 (E_RNA) where: Base-Base interactions energy: -57.634 where: short stacking energy: -11.805 Base-Backbone interact. energy: -1.283 local terms energy: -37.045476 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -3.086 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 16.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.847 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -220.773382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.773382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.107031 (E_RNA) where: Base-Base interactions energy: -143.568 where: short stacking energy: -62.977 Base-Backbone interact. energy: -0.489 local terms energy: -77.049486 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -15.325 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: 63 Temperature: 0.964286 Total energy: -215.006221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.006221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.314001 (E_RNA) where: Base-Base interactions energy: -146.884 where: short stacking energy: -62.957 Base-Backbone interact. energy: -0.036 local terms energy: -68.437975 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -15.103 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -188.014769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.014769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.099885 (E_RNA) where: Base-Base interactions energy: -117.772 where: short stacking energy: -54.834 Base-Backbone interact. energy: -0.405 local terms energy: -76.922905 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 7.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -224.000284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.000284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.106217 (E_RNA) where: Base-Base interactions energy: -145.147 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.291 local terms energy: -78.668172 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -21.190 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: 4 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -181.323486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.323486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.782577 (E_RNA) where: Base-Base interactions energy: -125.284 where: short stacking energy: -41.444 Base-Backbone interact. energy: -0.053 local terms energy: -56.445208 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -11.295 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -10.820 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: 8 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -158.404261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.404261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.611769 (E_RNA) where: Base-Base interactions energy: -99.927 where: short stacking energy: -39.227 Base-Backbone interact. energy: -0.480 local terms energy: -61.423027 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -11.241 flat angles P-C4'-P energy: -7.808 tors. eta vs tors. theta energy: -10.711 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -95.831877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.831877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.062243 (E_RNA) where: Base-Base interactions energy: -61.875 where: short stacking energy: -7.284 Base-Backbone interact. energy: 0.004 local terms energy: -38.317653 where: bonds (distance) C4'-P energy: -1.712 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: 2.274 Dist. restrs. and SS energy: 4.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -70.143744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.143744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.590320 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -15.593 Base-Backbone interact. energy: 0.904 local terms energy: -50.750316 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: 0.494 Dist. restrs. and SS energy: 15.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -223.730550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.730550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.311274 (E_RNA) where: Base-Base interactions energy: -148.101 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.459 local terms energy: -75.751009 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -14.650 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: 2, replica: 7 ===================================== Write number: 64 Temperature: 0.964286 Total energy: -216.188556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.188556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.550078 (E_RNA) where: Base-Base interactions energy: -147.670 where: short stacking energy: -60.532 Base-Backbone interact. energy: -0.008 local terms energy: -68.966844 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -15.182 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -227.296226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.296226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.688492 (E_RNA) where: Base-Base interactions energy: -147.810 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.169 local terms energy: -79.708887 where: bonds (distance) C4'-P energy: -18.706 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -19.436 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -199.507916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.507916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.148680 (E_RNA) where: Base-Base interactions energy: -126.748 where: short stacking energy: -55.195 Base-Backbone interact. energy: -1.128 local terms energy: -74.272187 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -16.757 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -175.362483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.362483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.740218 (E_RNA) where: Base-Base interactions energy: -109.049 where: short stacking energy: -46.833 Base-Backbone interact. energy: -0.219 local terms energy: -68.472820 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -9.524 tors. eta vs tors. theta energy: -12.716 Dist. restrs. and SS energy: 2.378 (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: 8 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -171.380319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.380319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.127751 (E_RNA) where: Base-Base interactions energy: -126.484 where: short stacking energy: -47.762 Base-Backbone interact. energy: 1.811 local terms energy: -54.388927 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -8.607 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.934 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -73.692684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.692684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.084011 (E_RNA) where: Base-Base interactions energy: -29.611 where: short stacking energy: -11.150 Base-Backbone interact. energy: -0.516 local terms energy: -56.138477 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: 4.121 Dist. restrs. and SS energy: 11.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -68.800370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.800370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.688638 (E_RNA) where: Base-Base interactions energy: -36.770 where: short stacking energy: -4.915 Base-Backbone interact. energy: 0.057 local terms energy: -45.975629 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: 4.515 Dist. restrs. and SS energy: 13.888 (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: 65 Temperature: 0.900000 Total energy: -232.052816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.052816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.617633 (E_RNA) where: Base-Base interactions energy: -149.345 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.547 local terms energy: -82.979590 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -16.782 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -226.557548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.557548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.040447 (E_RNA) where: Base-Base interactions energy: -145.988 where: short stacking energy: -61.627 Base-Backbone interact. energy: -0.307 local terms energy: -80.746026 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -17.870 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: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -203.377896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.377896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.700119 (E_RNA) where: Base-Base interactions energy: -136.676 where: short stacking energy: -65.836 Base-Backbone interact. energy: -0.027 local terms energy: -67.793564 where: bonds (distance) C4'-P energy: -11.492 bonds (distance) P-C4' energy: -12.459 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -13.540 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -203.658433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.658433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.455703 (E_RNA) where: Base-Base interactions energy: -132.601 where: short stacking energy: -56.820 Base-Backbone interact. energy: -0.090 local terms energy: -74.764480 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -17.026 Dist. restrs. and SS energy: 3.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -164.295107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.295107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.414198 (E_RNA) where: Base-Base interactions energy: -114.149 where: short stacking energy: -32.067 Base-Backbone interact. energy: -0.393 local terms energy: -50.871860 where: bonds (distance) C4'-P energy: -5.210 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -8.898 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 1.119 (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: 8 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -160.300008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.300008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.961127 (E_RNA) where: Base-Base interactions energy: -113.833 where: short stacking energy: -44.264 Base-Backbone interact. energy: 0.254 local terms energy: -49.934426 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -7.522 flat angles P-C4'-P energy: -5.295 tors. eta vs tors. theta energy: -8.568 Dist. restrs. and SS energy: 2.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -79.292812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.292812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.338004 (E_RNA) where: Base-Base interactions energy: -52.413 where: short stacking energy: -13.046 Base-Backbone interact. energy: -1.156 local terms energy: -36.860558 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -12.149 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -2.320 tors. eta vs tors. theta energy: 1.154 Dist. restrs. and SS energy: 11.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -76.956061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.956061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.636473 (E_RNA) where: Base-Base interactions energy: -35.969 where: short stacking energy: -12.932 Base-Backbone interact. energy: -0.424 local terms energy: -51.196870 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -10.261 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 9.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -240.106519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.106519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.671632 (E_RNA) where: Base-Base interactions energy: -155.260 where: short stacking energy: -70.368 Base-Backbone interact. energy: 0.089 local terms energy: -85.501234 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -18.663 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: 2, replica: 5 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -223.018096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.018096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.417356 (E_RNA) where: Base-Base interactions energy: -142.284 where: short stacking energy: -56.793 Base-Backbone interact. energy: -0.606 local terms energy: -80.574701 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.423 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -206.813164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.813164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.027229 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -60.697 Base-Backbone interact. energy: -0.187 local terms energy: -63.094078 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -8.815 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -12.340 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: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -191.004718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.004718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.987132 (E_RNA) where: Base-Base interactions energy: -121.593 where: short stacking energy: -63.515 Base-Backbone interact. energy: -0.383 local terms energy: -74.127086 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -162.897308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.897308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.460073 (E_RNA) where: Base-Base interactions energy: -104.389 where: short stacking energy: -50.643 Base-Backbone interact. energy: 2.089 local terms energy: -72.562540 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -13.675 Dist. restrs. and SS energy: 10.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -183.599653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.599653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.687880 (E_RNA) where: Base-Base interactions energy: -115.883 where: short stacking energy: -49.662 Base-Backbone interact. energy: -0.626 local terms energy: -70.178369 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -13.306 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -73.858862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.858862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.748435 (E_RNA) where: Base-Base interactions energy: -45.546 where: short stacking energy: -21.615 Base-Backbone interact. energy: -0.435 local terms energy: -43.391628 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -12.976 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -1.793 Dist. restrs. and SS energy: 12.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -56.513474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.513474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.519319 (E_RNA) where: Base-Base interactions energy: -33.564 where: short stacking energy: -17.856 Base-Backbone interact. energy: -0.751 local terms energy: -39.204277 where: bonds (distance) C4'-P energy: -11.701 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -9.016 flat angles P-C4'-P energy: -0.387 tors. eta vs tors. theta energy: -0.428 Dist. restrs. and SS energy: 17.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -228.521883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.521883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.928159 (E_RNA) where: Base-Base interactions energy: -151.997 where: short stacking energy: -68.345 Base-Backbone interact. energy: -0.187 local terms energy: -76.744752 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -18.227 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: 2, replica: 7 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -207.186429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.186429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.101189 (E_RNA) where: Base-Base interactions energy: -132.330 where: short stacking energy: -60.820 Base-Backbone interact. energy: 0.338 local terms energy: -76.123966 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -11.489 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -219.039084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.039084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.511759 (E_RNA) where: Base-Base interactions energy: -146.319 where: short stacking energy: -62.899 Base-Backbone interact. energy: 1.320 local terms energy: -75.512216 where: bonds (distance) C4'-P energy: -10.159 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -200.751699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.751699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.253922 (E_RNA) where: Base-Base interactions energy: -133.954 where: short stacking energy: -61.247 Base-Backbone interact. energy: -0.013 local terms energy: -71.445377 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -17.500 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -4.087 tors. eta vs tors. theta energy: -18.094 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -183.813308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.813308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.472963 (E_RNA) where: Base-Base interactions energy: -119.995 where: short stacking energy: -51.719 Base-Backbone interact. energy: -0.671 local terms energy: -69.013749 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -10.140 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 5.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -176.594431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.594431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.326328 (E_RNA) where: Base-Base interactions energy: -108.358 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.279 local terms energy: -69.688655 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -11.200 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -86.108404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.108404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.387583 (E_RNA) where: Base-Base interactions energy: -56.394 where: short stacking energy: -16.711 Base-Backbone interact. energy: 0.691 local terms energy: -40.778008 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -12.575 flat angles P-C4'-P energy: -4.334 tors. eta vs tors. theta energy: 7.359 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -79.934743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.934743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.262110 (E_RNA) where: Base-Base interactions energy: -53.511 where: short stacking energy: -13.287 Base-Backbone interact. energy: -0.471 local terms energy: -34.553528 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -12.104 flat angles P-C4'-P energy: 1.428 tors. eta vs tors. theta energy: 5.181 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -231.239904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.239904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.531232 (E_RNA) where: Base-Base interactions energy: -147.394 where: short stacking energy: -67.630 Base-Backbone interact. energy: -0.328 local terms energy: -83.809138 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -17.284 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -21.307 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: 7 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -207.865271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.865271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.258039 (E_RNA) where: Base-Base interactions energy: -130.360 where: short stacking energy: -53.193 Base-Backbone interact. energy: -0.005 local terms energy: -77.893308 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -14.829 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: 5 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -215.475343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.475343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.628182 (E_RNA) where: Base-Base interactions energy: -143.235 where: short stacking energy: -59.034 Base-Backbone interact. energy: -0.014 local terms energy: -72.379858 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -15.676 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -14.934 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: 2 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -198.975638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.975638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.379924 (E_RNA) where: Base-Base interactions energy: -124.038 where: short stacking energy: -58.140 Base-Backbone interact. energy: -0.111 local terms energy: -78.587847 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -197.931015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.931015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.382250 (E_RNA) where: Base-Base interactions energy: -127.182 where: short stacking energy: -50.095 Base-Backbone interact. energy: -0.202 local terms energy: -71.998166 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -15.209 flat angles C4'-P-C4' energy: -18.540 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -178.090038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.090038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.553404 (E_RNA) where: Base-Base interactions energy: -115.311 where: short stacking energy: -48.548 Base-Backbone interact. energy: -0.649 local terms energy: -68.919987 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -15.017 Dist. restrs. and SS energy: 6.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -99.435159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.435159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.295680 (E_RNA) where: Base-Base interactions energy: -66.184 where: short stacking energy: -19.868 Base-Backbone interact. energy: 0.007 local terms energy: -46.293713 where: bonds (distance) C4'-P energy: -6.054 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -0.849 Dist. restrs. and SS energy: 12.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -90.787626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.787626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.422088 (E_RNA) where: Base-Base interactions energy: -48.707 where: short stacking energy: -15.454 Base-Backbone interact. energy: -0.544 local terms energy: -49.171183 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -5.529 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 7.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -235.828367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.828367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.824987 (E_RNA) where: Base-Base interactions energy: -149.371 where: short stacking energy: -70.540 Base-Backbone interact. energy: -0.308 local terms energy: -87.145455 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.964286 Total energy: -218.867902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.867902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.754832 (E_RNA) where: Base-Base interactions energy: -140.633 where: short stacking energy: -60.702 Base-Backbone interact. energy: -0.012 local terms energy: -79.109320 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -16.655 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -215.419358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.419358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.634860 (E_RNA) where: Base-Base interactions energy: -144.343 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.103 local terms energy: -71.802315 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -212.980278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.980278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.239160 (E_RNA) where: Base-Base interactions energy: -134.768 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.566 local terms energy: -78.016573 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -19.794 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -187.254299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.254299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.198080 (E_RNA) where: Base-Base interactions energy: -126.703 where: short stacking energy: -61.963 Base-Backbone interact. energy: -0.673 local terms energy: -64.822280 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -11.089 flat angles P-C4'-P energy: -4.651 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -171.161483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.161483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.859250 (E_RNA) where: Base-Base interactions energy: -114.223 where: short stacking energy: -50.138 Base-Backbone interact. energy: -0.197 local terms energy: -61.439095 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -8.964 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -9.953 Dist. restrs. and SS energy: 4.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -112.402261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.402261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.348200 (E_RNA) where: Base-Base interactions energy: -77.198 where: short stacking energy: -23.275 Base-Backbone interact. energy: -0.145 local terms energy: -45.471263 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -8.503 tors. eta vs tors. theta energy: 1.618 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.466 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -77.567699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.567699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.344617 (E_RNA) where: Base-Base interactions energy: -44.561 where: short stacking energy: -23.301 Base-Backbone interact. energy: 1.773 local terms energy: -47.556053 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -12.244 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: 3.534 Dist. restrs. and SS energy: 12.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -231.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.166194 (E_RNA) where: Base-Base interactions energy: -147.070 where: short stacking energy: -60.068 Base-Backbone interact. energy: -0.449 local terms energy: -84.647620 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -21.661 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: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -213.452507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.452507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.075503 (E_RNA) where: Base-Base interactions energy: -145.024 where: short stacking energy: -61.892 Base-Backbone interact. energy: -0.180 local terms energy: -69.748453 where: bonds (distance) C4'-P energy: -11.245 bonds (distance) P-C4' energy: -13.464 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -14.799 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -216.953119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.953119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.214292 (E_RNA) where: Base-Base interactions energy: -143.538 where: short stacking energy: -59.517 Base-Backbone interact. energy: 0.563 local terms energy: -74.542788 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -12.817 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -216.927576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.927576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.838124 (E_RNA) where: Base-Base interactions energy: -135.099 where: short stacking energy: -64.806 Base-Backbone interact. energy: -0.061 local terms energy: -82.978767 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -25.199 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -171.773071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.773071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.928903 (E_RNA) where: Base-Base interactions energy: -109.208 where: short stacking energy: -51.542 Base-Backbone interact. energy: -0.183 local terms energy: -68.664691 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -11.611 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 6.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -175.504102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.504102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.334130 (E_RNA) where: Base-Base interactions energy: -120.641 where: short stacking energy: -47.872 Base-Backbone interact. energy: -0.165 local terms energy: -57.641621 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -124.848293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.848293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.971095 (E_RNA) where: Base-Base interactions energy: -80.670 where: short stacking energy: -32.420 Base-Backbone interact. energy: -0.208 local terms energy: -49.789852 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -10.487 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -83.536730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.536730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.940007 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -20.361 Base-Backbone interact. energy: 0.434 local terms energy: -55.483200 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: 2.298 Dist. restrs. and SS energy: 14.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -233.666500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.666500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.893992 (E_RNA) where: Base-Base interactions energy: -148.550 where: short stacking energy: -66.760 Base-Backbone interact. energy: -0.371 local terms energy: -84.973317 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -18.493 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -209.973311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.973311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.088516 (E_RNA) where: Base-Base interactions energy: -134.925 where: short stacking energy: -49.856 Base-Backbone interact. energy: -0.205 local terms energy: -75.143147 where: bonds (distance) C4'-P energy: -12.871 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -11.893 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 71 Temperature: 1.028571 Total energy: -200.325999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.325999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.839472 (E_RNA) where: Base-Base interactions energy: -135.251 where: short stacking energy: -51.622 Base-Backbone interact. energy: 1.181 local terms energy: -66.769682 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -12.421 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -203.809020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.809020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.475128 (E_RNA) where: Base-Base interactions energy: -131.474 where: short stacking energy: -58.172 Base-Backbone interact. energy: 0.287 local terms energy: -75.483523 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -14.405 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.157143 Total energy: -169.689916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.689916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.464165 (E_RNA) where: Base-Base interactions energy: -110.076 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.410 local terms energy: -62.207087 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -8.053 flat angles P-C4'-P energy: -4.199 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 71 Temperature: 1.221429 Total energy: -175.878508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.878508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.723683 (E_RNA) where: Base-Base interactions energy: -113.310 where: short stacking energy: -39.969 Base-Backbone interact. energy: -0.414 local terms energy: -65.393882 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -10.390 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.285714 Total energy: -126.262084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.262084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.438959 (E_RNA) where: Base-Base interactions energy: -79.802 where: short stacking energy: -20.892 Base-Backbone interact. energy: -0.399 local terms energy: -50.053548 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: 0.662 Dist. restrs. and SS energy: 2.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.816 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -98.202874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.202874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.445630 (E_RNA) where: Base-Base interactions energy: -55.747 where: short stacking energy: -21.954 Base-Backbone interact. energy: 1.256 local terms energy: -52.955055 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -5.466 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 9.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -228.675450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.675450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.170571 (E_RNA) where: Base-Base interactions energy: -150.146 where: short stacking energy: -62.522 Base-Backbone interact. energy: -0.355 local terms energy: -78.669848 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -15.986 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -213.728597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.728597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.740767 (E_RNA) where: Base-Base interactions energy: -147.129 where: short stacking energy: -57.910 Base-Backbone interact. energy: 1.125 local terms energy: -69.111943 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -217.817495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.817495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.860958 (E_RNA) where: Base-Base interactions energy: -144.542 where: short stacking energy: -57.671 Base-Backbone interact. energy: -0.206 local terms energy: -73.138196 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -13.710 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -197.243586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.243586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.175778 (E_RNA) where: Base-Base interactions energy: -130.088 where: short stacking energy: -56.481 Base-Backbone interact. energy: 0.767 local terms energy: -68.854951 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 0.932 (S_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: 72 Temperature: 1.157143 Total energy: -184.784402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.784402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.144427 (E_RNA) where: Base-Base interactions energy: -122.991 where: short stacking energy: -45.963 Base-Backbone interact. energy: -1.083 local terms energy: -64.070492 where: bonds (distance) C4'-P energy: -12.019 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -3.556 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.221429 Total energy: -175.844584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.844584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.797124 (E_RNA) where: Base-Base interactions energy: -110.744 where: short stacking energy: -47.732 Base-Backbone interact. energy: -0.304 local terms energy: -68.749419 where: bonds (distance) C4'-P energy: -15.414 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -17.395 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -144.433817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.433817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.629288 (E_RNA) where: Base-Base interactions energy: -99.570 where: short stacking energy: -33.303 Base-Backbone interact. energy: -0.762 local terms energy: -48.296570 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -5.859 tors. eta vs tors. theta energy: -3.745 Dist. restrs. and SS energy: 4.195 (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: 72 Temperature: 1.350000 Total energy: -124.522479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.522479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.103203 (E_RNA) where: Base-Base interactions energy: -81.308 where: short stacking energy: -26.930 Base-Backbone interact. energy: 1.438 local terms energy: -48.431236 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -12.940 flat angles P-C4'-P energy: -3.410 tors. eta vs tors. theta energy: -2.670 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -227.687404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.687404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.907985 (E_RNA) where: Base-Base interactions energy: -150.362 where: short stacking energy: -67.107 Base-Backbone interact. energy: -0.375 local terms energy: -77.171161 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -18.653 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -223.271085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.271085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.413456 (E_RNA) where: Base-Base interactions energy: -142.512 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.209 local terms energy: -81.683575 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -16.563 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -213.418613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.418613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.577412 (E_RNA) where: Base-Base interactions energy: -137.049 where: short stacking energy: -55.801 Base-Backbone interact. energy: -0.390 local terms energy: -76.306013 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -15.272 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -179.843306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.843306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.613756 (E_RNA) where: Base-Base interactions energy: -114.443 where: short stacking energy: -42.662 Base-Backbone interact. energy: -0.320 local terms energy: -66.850092 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -12.948 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -179.051148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.051148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.772912 (E_RNA) where: Base-Base interactions energy: -121.108 where: short stacking energy: -53.910 Base-Backbone interact. energy: -0.182 local terms energy: -61.178081 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -12.455 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 73 Temperature: 1.221429 Total energy: -141.433766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.433766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.555283 (E_RNA) where: Base-Base interactions energy: -81.666 where: short stacking energy: -34.952 Base-Backbone interact. energy: 0.094 local terms energy: -66.488841 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 6.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -144.964182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.964182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.032801 (E_RNA) where: Base-Base interactions energy: -97.364 where: short stacking energy: -34.907 Base-Backbone interact. energy: 1.476 local terms energy: -56.763347 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -11.362 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 7.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -99.136036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.136036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.294943 (E_RNA) where: Base-Base interactions energy: -54.761 where: short stacking energy: -16.028 Base-Backbone interact. energy: 2.773 local terms energy: -55.306917 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -14.197 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 8.159 (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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -235.740481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.740481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.905018 (E_RNA) where: Base-Base interactions energy: -148.845 where: short stacking energy: -61.978 Base-Backbone interact. energy: -0.526 local terms energy: -86.533890 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -19.285 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -18.069 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: 4 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -228.552872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.552872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.682170 (E_RNA) where: Base-Base interactions energy: -149.960 where: short stacking energy: -63.267 Base-Backbone interact. energy: 0.142 local terms energy: -78.864291 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -204.417613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.417613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.609915 (E_RNA) where: Base-Base interactions energy: -131.730 where: short stacking energy: -45.102 Base-Backbone interact. energy: -0.447 local terms energy: -72.432700 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -11.180 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: 8 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -192.700357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.700357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.787929 (E_RNA) where: Base-Base interactions energy: -127.937 where: short stacking energy: -51.612 Base-Backbone interact. energy: -0.180 local terms energy: -68.670681 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -10.172 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -142.347643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.347643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.894966 (E_RNA) where: Base-Base interactions energy: -85.997 where: short stacking energy: -27.972 Base-Backbone interact. energy: -0.090 local terms energy: -62.333882 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -10.804 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 4.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -148.574478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.574478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.506872 (E_RNA) where: Base-Base interactions energy: -86.113 where: short stacking energy: -36.465 Base-Backbone interact. energy: -0.141 local terms energy: -64.253615 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -12.189 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.285714 Total energy: -103.632558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.632558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.271964 (E_RNA) where: Base-Base interactions energy: -63.548 where: short stacking energy: -25.674 Base-Backbone interact. energy: -0.730 local terms energy: -48.091949 where: bonds (distance) C4'-P energy: -10.962 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -9.774 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -1.292 Dist. restrs. and SS energy: 8.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -114.973717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.973717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.538197 (E_RNA) where: Base-Base interactions energy: -72.043 where: short stacking energy: -25.023 Base-Backbone interact. energy: -0.656 local terms energy: -50.838968 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -9.942 flat angles P-C4'-P energy: -4.998 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 8.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -235.337383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.337383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.419381 (E_RNA) where: Base-Base interactions energy: -151.267 where: short stacking energy: -64.939 Base-Backbone interact. energy: -0.408 local terms energy: -83.744040 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -19.290 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: 4 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -228.016419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.016419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.396406 (E_RNA) where: Base-Base interactions energy: -140.964 where: short stacking energy: -64.267 Base-Backbone interact. energy: 0.017 local terms energy: -87.448941 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -222.020605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.020605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.108751 (E_RNA) where: Base-Base interactions energy: -150.669 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.282 local terms energy: -72.958527 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -15.668 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -186.770998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.770998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.102192 (E_RNA) where: Base-Base interactions energy: -122.804 where: short stacking energy: -50.878 Base-Backbone interact. energy: -0.446 local terms energy: -68.853087 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 5.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -147.482418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.482418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.388157 (E_RNA) where: Base-Base interactions energy: -93.792 where: short stacking energy: -33.087 Base-Backbone interact. energy: 0.910 local terms energy: -60.506265 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -6.385 tors. eta vs tors. theta energy: -9.334 Dist. restrs. and SS energy: 5.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -184.888050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.888050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.667838 (E_RNA) where: Base-Base interactions energy: -125.169 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.100 local terms energy: -60.514348 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -109.864436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.864436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.318750 (E_RNA) where: Base-Base interactions energy: -72.199 where: short stacking energy: -34.466 Base-Backbone interact. energy: -0.961 local terms energy: -51.159336 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -13.266 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -8.354 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 14.454 (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: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -101.831923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.529383 (E_RNA) where: Base-Base interactions energy: -70.228 where: short stacking energy: -19.814 Base-Backbone interact. energy: 0.335 local terms energy: -39.635723 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -6.565 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: 4.305 Dist. restrs. and SS energy: 7.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -240.258889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.258889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485789 (E_RNA) where: Base-Base interactions energy: -161.308 where: short stacking energy: -73.557 Base-Backbone interact. energy: -0.229 local terms energy: -79.330554 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -235.063239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.063239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.568434 (E_RNA) where: Base-Base interactions energy: -152.764 where: short stacking energy: -68.446 Base-Backbone interact. energy: -0.113 local terms energy: -82.691493 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -18.777 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: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.028571 Total energy: -195.260358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.260358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.496246 (E_RNA) where: Base-Base interactions energy: -126.578 where: short stacking energy: -47.236 Base-Backbone interact. energy: -0.188 local terms energy: -72.729796 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -14.235 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -12.548 Dist. restrs. and SS energy: 4.236 (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: 5 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -210.496120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.496120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.628357 (E_RNA) where: Base-Base interactions energy: -141.142 where: short stacking energy: -56.601 Base-Backbone interact. energy: 0.310 local terms energy: -70.791684 where: bonds (distance) C4'-P energy: -9.106 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -14.489 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -194.143906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.143906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.459966 (E_RNA) where: Base-Base interactions energy: -124.679 where: short stacking energy: -46.440 Base-Backbone interact. energy: -0.171 local terms energy: -69.610158 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -12.634 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: 2 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -156.828315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.828315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.769243 (E_RNA) where: Base-Base interactions energy: -104.045 where: short stacking energy: -37.128 Base-Backbone interact. energy: -0.449 local terms energy: -56.276027 where: bonds (distance) C4'-P energy: -13.422 bonds (distance) P-C4' energy: -11.687 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -113.114413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.114413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.180097 (E_RNA) where: Base-Base interactions energy: -83.208 where: short stacking energy: -30.113 Base-Backbone interact. energy: -0.060 local terms energy: -42.969282 where: bonds (distance) C4'-P energy: -8.026 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -10.490 flat angles P-C4'-P energy: -7.916 tors. eta vs tors. theta energy: -0.268 Dist. restrs. and SS energy: 13.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -127.377451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.377451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.378585 (E_RNA) where: Base-Base interactions energy: -80.920 where: short stacking energy: -30.388 Base-Backbone interact. energy: -0.392 local terms energy: -52.065658 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -12.579 flat angles P-C4'-P energy: -4.743 tors. eta vs tors. theta energy: -4.668 Dist. restrs. and SS energy: 6.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -243.779101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.779101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.909732 (E_RNA) where: Base-Base interactions energy: -158.012 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.373 local terms energy: -86.195049 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: -18.193 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -206.174077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.174077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.526466 (E_RNA) where: Base-Base interactions energy: -132.817 where: short stacking energy: -46.304 Base-Backbone interact. energy: -0.248 local terms energy: -76.462016 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -11.093 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -229.335584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.335584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.642471 (E_RNA) where: Base-Base interactions energy: -147.385 where: short stacking energy: -62.703 Base-Backbone interact. energy: -0.383 local terms energy: -81.874593 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -18.141 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -219.203959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.203959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.284978 (E_RNA) where: Base-Base interactions energy: -147.505 where: short stacking energy: -61.421 Base-Backbone interact. energy: -0.141 local terms energy: -72.566446 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -192.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.175514 (E_RNA) where: Base-Base interactions energy: -133.275 where: short stacking energy: -60.819 Base-Backbone interact. energy: -0.298 local terms energy: -59.602417 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -14.503 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -11.341 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: 2 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -166.984475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.984475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.896214 (E_RNA) where: Base-Base interactions energy: -106.054 where: short stacking energy: -41.691 Base-Backbone interact. energy: -0.458 local terms energy: -62.384181 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -9.479 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -131.882301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.882301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.487667 (E_RNA) where: Base-Base interactions energy: -90.985 where: short stacking energy: -27.695 Base-Backbone interact. energy: 2.548 local terms energy: -49.661601 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -6.437 flat angles P-C4'-P energy: -4.014 tors. eta vs tors. theta energy: -7.660 Dist. restrs. and SS energy: 5.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -127.115613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.115613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.220716 (E_RNA) where: Base-Base interactions energy: -74.858 where: short stacking energy: -27.264 Base-Backbone interact. energy: -1.020 local terms energy: -57.342971 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -8.006 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 6.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -222.328181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.328181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.941714 (E_RNA) where: Base-Base interactions energy: -148.464 where: short stacking energy: -60.746 Base-Backbone interact. energy: -0.673 local terms energy: -73.857268 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -16.333 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -215.919049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.919049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.208120 (E_RNA) where: Base-Base interactions energy: -139.167 where: short stacking energy: -55.349 Base-Backbone interact. energy: 0.073 local terms energy: -81.113393 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -17.071 Dist. restrs. and SS energy: 4.289 (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: 5 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -217.250816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.250816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.286863 (E_RNA) where: Base-Base interactions energy: -145.301 where: short stacking energy: -61.374 Base-Backbone interact. energy: -0.283 local terms energy: -73.224553 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -216.331529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.331529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.510206 (E_RNA) where: Base-Base interactions energy: -141.758 where: short stacking energy: -59.630 Base-Backbone interact. energy: -0.225 local terms energy: -74.526773 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -19.575 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: 7 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -193.621617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.621617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.858059 (E_RNA) where: Base-Base interactions energy: -123.523 where: short stacking energy: -53.260 Base-Backbone interact. energy: -0.389 local terms energy: -70.945182 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -16.133 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -157.135568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.135568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.238512 (E_RNA) where: Base-Base interactions energy: -104.867 where: short stacking energy: -38.171 Base-Backbone interact. energy: -0.596 local terms energy: -58.775323 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 7.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -150.719994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.719994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.673536 (E_RNA) where: Base-Base interactions energy: -94.302 where: short stacking energy: -27.251 Base-Backbone interact. energy: -0.500 local terms energy: -59.872099 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -5.019 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 3.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -115.300308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.300308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.740187 (E_RNA) where: Base-Base interactions energy: -69.185 where: short stacking energy: -29.350 Base-Backbone interact. energy: -0.376 local terms energy: -52.318691 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -4.399 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -231.250998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.250998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.623091 (E_RNA) where: Base-Base interactions energy: -148.990 where: short stacking energy: -64.345 Base-Backbone interact. energy: -0.448 local terms energy: -82.184868 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -16.015 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -222.204087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.204087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.536960 (E_RNA) where: Base-Base interactions energy: -154.553 where: short stacking energy: -64.711 Base-Backbone interact. energy: -0.066 local terms energy: -70.261897 where: bonds (distance) C4'-P energy: -10.882 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -194.825084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.825084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.136550 (E_RNA) where: Base-Base interactions energy: -125.835 where: short stacking energy: -43.028 Base-Backbone interact. energy: -0.119 local terms energy: -72.167501 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -16.012 Dist. restrs. and SS energy: 2.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -193.149646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.149646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.280618 (E_RNA) where: Base-Base interactions energy: -127.087 where: short stacking energy: -51.627 Base-Backbone interact. energy: -0.039 local terms energy: -67.154386 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -215.049588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.049588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.949436 (E_RNA) where: Base-Base interactions energy: -141.569 where: short stacking energy: -63.944 Base-Backbone interact. energy: -0.130 local terms energy: -74.250371 where: bonds (distance) C4'-P energy: -9.490 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -166.890708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.890708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.187730 (E_RNA) where: Base-Base interactions energy: -109.188 where: short stacking energy: -42.362 Base-Backbone interact. energy: 0.626 local terms energy: -61.625279 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -14.615 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -5.216 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -152.715536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.715536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.509163 (E_RNA) where: Base-Base interactions energy: -105.410 where: short stacking energy: -32.342 Base-Backbone interact. energy: -1.046 local terms energy: -49.052698 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -3.722 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 2.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -105.425098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.425098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.373262 (E_RNA) where: Base-Base interactions energy: -64.643 where: short stacking energy: -22.713 Base-Backbone interact. energy: -0.837 local terms energy: -48.471356 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -10.421 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 7.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -231.687549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.687549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.198907 (E_RNA) where: Base-Base interactions energy: -154.843 where: short stacking energy: -69.531 Base-Backbone interact. energy: -0.456 local terms energy: -77.141982 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -16.890 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -237.691867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.691867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.816466 (E_RNA) where: Base-Base interactions energy: -152.874 where: short stacking energy: -64.826 Base-Backbone interact. energy: -0.382 local terms energy: -87.185673 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -20.729 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -204.258726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.258726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.992166 (E_RNA) where: Base-Base interactions energy: -139.526 where: short stacking energy: -60.228 Base-Backbone interact. energy: -0.145 local terms energy: -66.944318 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -200.346463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.346463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.149468 (E_RNA) where: Base-Base interactions energy: -133.000 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.110 local terms energy: -72.389490 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 3.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -204.563167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.563167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.993407 (E_RNA) where: Base-Base interactions energy: -144.313 where: short stacking energy: -61.932 Base-Backbone interact. energy: -0.233 local terms energy: -60.446649 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -3.663 tors. eta vs tors. theta energy: -15.424 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: 6, replica: 6 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -155.493784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.493784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.710338 (E_RNA) where: Base-Base interactions energy: -108.726 where: short stacking energy: -35.421 Base-Backbone interact. energy: 0.543 local terms energy: -50.527232 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -12.222 flat angles C4'-P-C4' energy: -12.034 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: -8.785 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -138.689916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.689916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.390565 (E_RNA) where: Base-Base interactions energy: -93.399 where: short stacking energy: -27.824 Base-Backbone interact. energy: -0.201 local terms energy: -47.790464 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -10.204 flat angles C4'-P-C4' energy: -9.687 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 2.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -118.503933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.503933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.860483 (E_RNA) where: Base-Base interactions energy: -78.236 where: short stacking energy: -31.704 Base-Backbone interact. energy: -0.123 local terms energy: -51.591395 where: bonds (distance) C4'-P energy: -11.031 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -11.621 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 6.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -227.555703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.555703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.835262 (E_RNA) where: Base-Base interactions energy: -152.560 where: short stacking energy: -64.033 Base-Backbone interact. energy: -0.394 local terms energy: -74.881093 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -15.099 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: 7 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -206.610550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.610550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.498900 (E_RNA) where: Base-Base interactions energy: -133.958 where: short stacking energy: -52.748 Base-Backbone interact. energy: -0.331 local terms energy: -76.711292 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.028571 Total energy: -225.232316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.232316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.528919 (E_RNA) where: Base-Base interactions energy: -142.475 where: short stacking energy: -63.077 Base-Backbone interact. energy: -0.187 local terms energy: -83.565319 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -196.018575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.018575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.428972 (E_RNA) where: Base-Base interactions energy: -130.084 where: short stacking energy: -48.127 Base-Backbone interact. energy: -0.143 local terms energy: -66.352594 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -13.502 flat angles C4'-P-C4' energy: -13.876 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -190.012326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.012326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.772360 (E_RNA) where: Base-Base interactions energy: -129.418 where: short stacking energy: -47.551 Base-Backbone interact. energy: -0.016 local terms energy: -64.337784 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -11.023 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 3.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -146.396937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.396937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.181072 (E_RNA) where: Base-Base interactions energy: -95.826 where: short stacking energy: -28.805 Base-Backbone interact. energy: 0.012 local terms energy: -55.366108 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -154.909634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.909634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.572237 (E_RNA) where: Base-Base interactions energy: -107.670 where: short stacking energy: -39.178 Base-Backbone interact. energy: -0.840 local terms energy: -51.063034 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -5.320 tors. eta vs tors. theta energy: -5.079 Dist. restrs. and SS energy: 4.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -119.494857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.494857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.649330 (E_RNA) where: Base-Base interactions energy: -85.803 where: short stacking energy: -32.312 Base-Backbone interact. energy: -0.479 local terms energy: -42.367357 where: bonds (distance) C4'-P energy: -7.172 bonds (distance) P-C4' energy: -11.943 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -228.601301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.601301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.911665 (E_RNA) where: Base-Base interactions energy: -145.849 where: short stacking energy: -62.032 Base-Backbone interact. energy: -0.417 local terms energy: -82.645581 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -206.078554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.078554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.355617 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -53.965 Base-Backbone interact. energy: -0.334 local terms energy: -76.829490 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -18.250 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -228.860678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.860678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.939436 (E_RNA) where: Base-Base interactions energy: -148.956 where: short stacking energy: -66.717 Base-Backbone interact. energy: -0.259 local terms energy: -79.724531 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -17.755 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: 5 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -216.960205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.960205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.342355 (E_RNA) where: Base-Base interactions energy: -145.831 where: short stacking energy: -66.793 Base-Backbone interact. energy: -0.231 local terms energy: -72.359915 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -10.904 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -188.104317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.104317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.266157 (E_RNA) where: Base-Base interactions energy: -119.827 where: short stacking energy: -47.920 Base-Backbone interact. energy: -0.129 local terms energy: -72.461488 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.665 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -15.446 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -143.732728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.732728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.219119 (E_RNA) where: Base-Base interactions energy: -99.877 where: short stacking energy: -32.150 Base-Backbone interact. energy: -0.094 local terms energy: -53.247804 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 9.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -139.257321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.257321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.998101 (E_RNA) where: Base-Base interactions energy: -88.816 where: short stacking energy: -35.096 Base-Backbone interact. energy: -0.275 local terms energy: -56.907533 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -6.847 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 6.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -127.027936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.027936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.262740 (E_RNA) where: Base-Base interactions energy: -83.012 where: short stacking energy: -25.887 Base-Backbone interact. energy: -0.405 local terms energy: -50.508844 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -8.918 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -3.106 Dist. restrs. and SS energy: 6.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -229.378636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.378636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.479205 (E_RNA) where: Base-Base interactions energy: -145.988 where: short stacking energy: -63.711 Base-Backbone interact. energy: 0.176 local terms energy: -83.666656 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -15.163 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -228.377408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.377408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.498761 (E_RNA) where: Base-Base interactions energy: -146.313 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.095 local terms energy: -83.091086 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -20.926 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -210.802840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.802840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.539248 (E_RNA) where: Base-Base interactions energy: -137.398 where: short stacking energy: -52.049 Base-Backbone interact. energy: -0.522 local terms energy: -75.649040 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -226.556008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.556008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.611946 (E_RNA) where: Base-Base interactions energy: -154.549 where: short stacking energy: -67.692 Base-Backbone interact. energy: -0.211 local terms energy: -72.824314 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -16.160 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -172.412523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.412523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.650721 (E_RNA) where: Base-Base interactions energy: -114.303 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.071 local terms energy: -61.223392 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -9.998 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -169.250820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.250820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.448362 (E_RNA) where: Base-Base interactions energy: -112.235 where: short stacking energy: -43.177 Base-Backbone interact. energy: -0.372 local terms energy: -59.191667 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -8.310 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -145.999212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.999212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.904998 (E_RNA) where: Base-Base interactions energy: -96.761 where: short stacking energy: -34.420 Base-Backbone interact. energy: 4.478 local terms energy: -61.622085 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -8.924 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 7.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -101.727174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.727174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.833874 (E_RNA) where: Base-Base interactions energy: -64.974 where: short stacking energy: -21.925 Base-Backbone interact. energy: 0.470 local terms energy: -46.439324 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -12.282 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 6.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.110 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -227.866046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.866046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.528083 (E_RNA) where: Base-Base interactions energy: -146.310 where: short stacking energy: -66.145 Base-Backbone interact. energy: -0.182 local terms energy: -83.520923 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -224.997650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.997650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.135029 (E_RNA) where: Base-Base interactions energy: -146.647 where: short stacking energy: -64.315 Base-Backbone interact. energy: -0.580 local terms energy: -77.907182 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -15.098 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: 5 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -208.724631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.724631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.099033 (E_RNA) where: Base-Base interactions energy: -141.918 where: short stacking energy: -62.979 Base-Backbone interact. energy: -0.398 local terms energy: -67.685127 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -15.218 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 84 Temperature: 1.092857 Total energy: -205.443451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.443451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.100874 (E_RNA) where: Base-Base interactions energy: -126.503 where: short stacking energy: -56.200 Base-Backbone interact. energy: -0.401 local terms energy: -81.332559 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -191.102417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.102417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.796612 (E_RNA) where: Base-Base interactions energy: -121.244 where: short stacking energy: -40.898 Base-Backbone interact. energy: -0.403 local terms energy: -70.150208 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -172.446778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.446778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.683678 (E_RNA) where: Base-Base interactions energy: -115.793 where: short stacking energy: -47.518 Base-Backbone interact. energy: 2.648 local terms energy: -63.538275 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -10.858 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.285714 Total energy: -106.709625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.709625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.170081 (E_RNA) where: Base-Base interactions energy: -55.984 where: short stacking energy: -16.833 Base-Backbone interact. energy: -0.834 local terms energy: -60.351952 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -3.083 Dist. restrs. and SS energy: 10.460 (S_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: 84 Temperature: 1.350000 Total energy: -129.431915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.431915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.281179 (E_RNA) where: Base-Base interactions energy: -92.871 where: short stacking energy: -25.926 Base-Backbone interact. energy: 0.872 local terms energy: -48.281568 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -9.397 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 10.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -233.109124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.109124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.502886 (E_RNA) where: Base-Base interactions energy: -150.292 where: short stacking energy: -62.442 Base-Backbone interact. energy: -0.351 local terms energy: -83.172742 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -220.088362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.088362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.826841 (E_RNA) where: Base-Base interactions energy: -151.810 where: short stacking energy: -62.410 Base-Backbone interact. energy: -0.659 local terms energy: -68.358162 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -13.434 flat angles P-C4'-P energy: -7.897 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. 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: 1.028571 Total energy: -226.539633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.539633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.017741 (E_RNA) where: Base-Base interactions energy: -153.173 where: short stacking energy: -67.213 Base-Backbone interact. energy: -0.357 local terms energy: -73.771112 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -18.808 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -169.635005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.635005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.551527 (E_RNA) where: Base-Base interactions energy: -116.533 where: short stacking energy: -45.945 Base-Backbone interact. energy: -0.432 local terms energy: -54.286318 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -9.704 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -192.229637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.229637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.359514 (E_RNA) where: Base-Base interactions energy: -125.346 where: short stacking energy: -52.424 Base-Backbone interact. energy: -0.268 local terms energy: -68.748650 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -15.277 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -136.088282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.088282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.287904 (E_RNA) where: Base-Base interactions energy: -89.203 where: short stacking energy: -21.654 Base-Backbone interact. energy: -0.334 local terms energy: -52.751365 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -8.290 flat angles P-C4'-P energy: -7.543 tors. eta vs tors. theta energy: -7.002 Dist. restrs. and SS energy: 6.200 (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: 8 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -145.768153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.768153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.399331 (E_RNA) where: Base-Base interactions energy: -91.990 where: short stacking energy: -34.664 Base-Backbone interact. energy: -0.118 local terms energy: -63.291068 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -121.599211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.599211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.673859 (E_RNA) where: Base-Base interactions energy: -80.898 where: short stacking energy: -27.738 Base-Backbone interact. energy: -0.646 local terms energy: -51.129612 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -11.462 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -4.512 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 11.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -233.715073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.715073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.049763 (E_RNA) where: Base-Base interactions energy: -147.039 where: short stacking energy: -67.827 Base-Backbone interact. energy: -0.102 local terms energy: -87.548504 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -221.337278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.337278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.450473 (E_RNA) where: Base-Base interactions energy: -152.118 where: short stacking energy: -64.069 Base-Backbone interact. energy: 0.225 local terms energy: -70.345585 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -219.980241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.980241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.480760 (E_RNA) where: Base-Base interactions energy: -144.401 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.348 local terms energy: -77.203032 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -186.916692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.916692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.065628 (E_RNA) where: Base-Base interactions energy: -124.382 where: short stacking energy: -51.502 Base-Backbone interact. energy: 1.057 local terms energy: -65.741094 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -8.328 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -12.003 Dist. restrs. and SS energy: 2.149 (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: 86 Temperature: 1.157143 Total energy: -189.704170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.704170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.913790 (E_RNA) where: Base-Base interactions energy: -128.658 where: short stacking energy: -56.381 Base-Backbone interact. energy: -0.237 local terms energy: -61.018838 where: bonds (distance) C4'-P energy: -11.932 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -4.307 tors. eta vs tors. theta energy: -12.964 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: 6 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -141.604528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.604528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.774157 (E_RNA) where: Base-Base interactions energy: -88.590 where: short stacking energy: -24.178 Base-Backbone interact. energy: -0.920 local terms energy: -55.407822 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 3.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -125.722342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.722342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.096087 (E_RNA) where: Base-Base interactions energy: -80.924 where: short stacking energy: -28.343 Base-Backbone interact. energy: 2.227 local terms energy: -53.399177 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -2.394 Dist. restrs. and SS energy: 6.374 (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: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -135.836100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.836100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.169730 (E_RNA) where: Base-Base interactions energy: -98.421 where: short stacking energy: -33.978 Base-Backbone interact. energy: -0.121 local terms energy: -39.627989 where: bonds (distance) C4'-P energy: -5.288 bonds (distance) P-C4' energy: -9.393 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 2.334 (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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -235.013269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.013269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.439468 (E_RNA) where: Base-Base interactions energy: -151.698 where: short stacking energy: -65.032 Base-Backbone interact. energy: -0.076 local terms energy: -83.666260 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -14.626 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -19.721 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -228.660455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.660455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.679316 (E_RNA) where: Base-Base interactions energy: -153.581 where: short stacking energy: -61.346 Base-Backbone interact. energy: -0.426 local terms energy: -74.711345 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -15.429 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -207.542110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.542110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.695132 (E_RNA) where: Base-Base interactions energy: -137.738 where: short stacking energy: -48.972 Base-Backbone interact. energy: -0.210 local terms energy: -70.939769 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -16.450 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -206.622204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.622204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.565053 (E_RNA) where: Base-Base interactions energy: -137.007 where: short stacking energy: -66.580 Base-Backbone interact. energy: -0.240 local terms energy: -70.795909 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: -13.708 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -173.167475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.167475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.108798 (E_RNA) where: Base-Base interactions energy: -115.890 where: short stacking energy: -53.946 Base-Backbone interact. energy: -0.060 local terms energy: -62.159385 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -12.403 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -3.291 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -140.110219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.110219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.956525 (E_RNA) where: Base-Base interactions energy: -88.537 where: short stacking energy: -34.783 Base-Backbone interact. energy: -0.712 local terms energy: -58.706798 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -8.705 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 7.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -128.235985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.235985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.732735 (E_RNA) where: Base-Base interactions energy: -85.114 where: short stacking energy: -28.180 Base-Backbone interact. energy: -0.626 local terms energy: -48.992570 where: bonds (distance) C4'-P energy: -8.833 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -4.097 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 6.497 (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: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -132.538025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.538025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.733826 (E_RNA) where: Base-Base interactions energy: -93.622 where: short stacking energy: -35.773 Base-Backbone interact. energy: 1.353 local terms energy: -42.465269 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -0.244 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 2.196 (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: 88 Temperature: 0.900000 Total energy: -224.472781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.472781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.572192 (E_RNA) where: Base-Base interactions energy: -142.624 where: short stacking energy: -59.500 Base-Backbone interact. energy: 3.377 local terms energy: -85.734178 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -230.001950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.001950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.235252 (E_RNA) where: Base-Base interactions energy: -150.571 where: short stacking energy: -57.558 Base-Backbone interact. energy: -0.541 local terms energy: -79.123570 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -209.221219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.438337 (E_RNA) where: Base-Base interactions energy: -137.858 where: short stacking energy: -53.558 Base-Backbone interact. energy: 0.436 local terms energy: -73.433539 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -202.081744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.081744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.384235 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -58.133 Base-Backbone interact. energy: -0.430 local terms energy: -69.915681 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -17.166 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: 3 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -177.927547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.927547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.773062 (E_RNA) where: Base-Base interactions energy: -114.874 where: short stacking energy: -48.038 Base-Backbone interact. energy: -0.299 local terms energy: -66.599594 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -153.780712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.780712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.634154 (E_RNA) where: Base-Base interactions energy: -100.784 where: short stacking energy: -26.926 Base-Backbone interact. energy: -0.228 local terms energy: -54.622663 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -3.774 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -146.131389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.131389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.367119 (E_RNA) where: Base-Base interactions energy: -95.907 where: short stacking energy: -35.317 Base-Backbone interact. energy: -0.269 local terms energy: -55.191000 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -10.669 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 5.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -121.991681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.991681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.930078 (E_RNA) where: Base-Base interactions energy: -78.165 where: short stacking energy: -25.113 Base-Backbone interact. energy: -0.531 local terms energy: -52.234285 where: bonds (distance) C4'-P energy: -12.076 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 8.938 (S_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: 89 Temperature: 0.900000 Total energy: -242.981194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.981194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.200342 (E_RNA) where: Base-Base interactions energy: -161.309 where: short stacking energy: -73.203 Base-Backbone interact. energy: -0.271 local terms energy: -81.917830 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -226.676662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.676662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.963971 (E_RNA) where: Base-Base interactions energy: -145.861 where: short stacking energy: -67.651 Base-Backbone interact. energy: 0.399 local terms energy: -81.501928 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -18.295 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -216.645036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.645036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.725891 (E_RNA) where: Base-Base interactions energy: -145.134 where: short stacking energy: -57.850 Base-Backbone interact. energy: -0.558 local terms energy: -71.130912 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -14.150 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 89 Temperature: 1.092857 Total energy: -207.803859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.803859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.338220 (E_RNA) where: Base-Base interactions energy: -134.097 where: short stacking energy: -54.055 Base-Backbone interact. energy: -0.032 local terms energy: -74.209879 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -14.201 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: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -186.119723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.119723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.306322 (E_RNA) where: Base-Base interactions energy: -117.346 where: short stacking energy: -49.380 Base-Backbone interact. energy: -0.632 local terms energy: -70.799249 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -13.503 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -169.738194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.738194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.648217 (E_RNA) where: Base-Base interactions energy: -110.439 where: short stacking energy: -45.854 Base-Backbone interact. energy: -0.152 local terms energy: -63.057525 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -1.936 tors. eta vs tors. theta energy: -15.135 Dist. restrs. and SS energy: 3.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -128.128504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.128504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.315044 (E_RNA) where: Base-Base interactions energy: -80.293 where: short stacking energy: -32.921 Base-Backbone interact. energy: -0.921 local terms energy: -51.100551 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -5.693 Dist. restrs. and SS energy: 4.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -83.919670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.919670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.192731 (E_RNA) where: Base-Base interactions energy: -49.781 where: short stacking energy: -28.958 Base-Backbone interact. energy: -0.665 local terms energy: -50.747345 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -8.226 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 17.273 (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: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -249.782024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.782024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.974978 (E_RNA) where: Base-Base interactions energy: -160.589 where: short stacking energy: -70.680 Base-Backbone interact. energy: -0.223 local terms energy: -89.284873 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -222.551731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.551731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.011609 (E_RNA) where: Base-Base interactions energy: -141.831 where: short stacking energy: -63.028 Base-Backbone interact. energy: 0.005 local terms energy: -82.299480 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -17.028 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -204.820896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.820896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.078952 (E_RNA) where: Base-Base interactions energy: -131.873 where: short stacking energy: -52.790 Base-Backbone interact. energy: -0.105 local terms energy: -75.643533 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -15.772 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -219.757895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.757895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.086255 (E_RNA) where: Base-Base interactions energy: -145.317 where: short stacking energy: -60.738 Base-Backbone interact. energy: -0.494 local terms energy: -74.293468 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -18.015 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -182.461155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.461155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.231056 (E_RNA) where: Base-Base interactions energy: -121.568 where: short stacking energy: -50.170 Base-Backbone interact. energy: -0.080 local terms energy: -62.582769 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -158.119173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.119173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.466503 (E_RNA) where: Base-Base interactions energy: -96.876 where: short stacking energy: -41.573 Base-Backbone interact. energy: -0.657 local terms energy: -67.933321 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 7.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -113.116099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.116099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.588055 (E_RNA) where: Base-Base interactions energy: -80.084 where: short stacking energy: -25.898 Base-Backbone interact. energy: 0.883 local terms energy: -52.527135 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -7.154 flat angles C4'-P-C4' energy: -12.001 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 17.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -114.557860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.557860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.352339 (E_RNA) where: Base-Base interactions energy: -77.082 where: short stacking energy: -27.634 Base-Backbone interact. energy: 0.157 local terms energy: -44.427593 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -10.564 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -3.028 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 6.794 (S_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: 91 Temperature: 0.900000 Total energy: -237.695537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.695537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.698219 (E_RNA) where: Base-Base interactions energy: -159.470 where: short stacking energy: -70.786 Base-Backbone interact. energy: -0.266 local terms energy: -80.208276 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -220.986428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.986428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.158269 (E_RNA) where: Base-Base interactions energy: -139.152 where: short stacking energy: -51.262 Base-Backbone interact. energy: -0.229 local terms energy: -81.777218 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -17.690 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: 7 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -213.674425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.674425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.833545 (E_RNA) where: Base-Base interactions energy: -139.554 where: short stacking energy: -58.876 Base-Backbone interact. energy: 0.343 local terms energy: -75.712487 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -14.014 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -212.671490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.671490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.418724 (E_RNA) where: Base-Base interactions energy: -139.310 where: short stacking energy: -61.447 Base-Backbone interact. energy: -0.270 local terms energy: -73.839030 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -16.140 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -193.948984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.948984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.948123 (E_RNA) where: Base-Base interactions energy: -130.456 where: short stacking energy: -46.027 Base-Backbone interact. energy: 0.030 local terms energy: -67.213072 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -11.647 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -97.435374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.435374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.905719 (E_RNA) where: Base-Base interactions energy: -81.631 where: short stacking energy: -30.850 Base-Backbone interact. energy: -1.234 local terms energy: -36.040952 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -10.542 flat angles C4'-P-C4' energy: -4.442 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -0.067 Dist. restrs. and SS energy: 21.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -148.765293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.765293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.069320 (E_RNA) where: Base-Base interactions energy: -92.758 where: short stacking energy: -38.174 Base-Backbone interact. energy: -0.110 local terms energy: -62.200580 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -11.194 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -12.549 Dist. restrs. and SS energy: 6.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -129.632383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.632383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.137948 (E_RNA) where: Base-Base interactions energy: -85.436 where: short stacking energy: -30.325 Base-Backbone interact. energy: -0.367 local terms energy: -47.335453 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -238.188064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.188064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256402 (E_RNA) where: Base-Base interactions energy: -150.267 where: short stacking energy: -70.426 Base-Backbone interact. energy: -0.292 local terms energy: -88.947493 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -16.668 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -235.476834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.476834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.646580 (E_RNA) where: Base-Base interactions energy: -155.223 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.219 local terms energy: -80.205405 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -220.307164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.307164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.631300 (E_RNA) where: Base-Base interactions energy: -142.014 where: short stacking energy: -63.925 Base-Backbone interact. energy: 1.118 local terms energy: -79.735841 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -17.054 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -206.372371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.372371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.800769 (E_RNA) where: Base-Base interactions energy: -137.462 where: short stacking energy: -56.584 Base-Backbone interact. energy: -0.256 local terms energy: -70.982974 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -9.691 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 92 Temperature: 1.157143 Total energy: -201.667928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.667928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.224990 (E_RNA) where: Base-Base interactions energy: -143.614 where: short stacking energy: -57.956 Base-Backbone interact. energy: -0.377 local terms energy: -60.605026 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -11.956 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.371 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -125.432334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.432334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.476108 (E_RNA) where: Base-Base interactions energy: -80.681 where: short stacking energy: -30.068 Base-Backbone interact. energy: -1.003 local terms energy: -55.524625 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -5.855 Dist. restrs. and SS energy: 11.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -144.533264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.533264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.354593 (E_RNA) where: Base-Base interactions energy: -92.035 where: short stacking energy: -41.512 Base-Backbone interact. energy: -0.019 local terms energy: -56.300048 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -10.409 flat angles C4'-P-C4' energy: -14.080 flat angles P-C4'-P energy: -1.830 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -135.839944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.839944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.591643 (E_RNA) where: Base-Base interactions energy: -79.688 where: short stacking energy: -33.274 Base-Backbone interact. energy: -1.296 local terms energy: -58.607085 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -8.425 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 3.752 (S_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: -238.497619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.497619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.689946 (E_RNA) where: Base-Base interactions energy: -151.785 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.448 local terms energy: -86.456990 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -8.079 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -22.154 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: 5 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -234.598359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.598359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.674979 (E_RNA) where: Base-Base interactions energy: -152.927 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.388 local terms energy: -81.360247 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -222.254765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.297036 (E_RNA) where: Base-Base interactions energy: -153.170 where: short stacking energy: -64.670 Base-Backbone interact. energy: -0.053 local terms energy: -69.074693 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -13.613 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -16.853 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: 8 ===================================== Write number: 93 Temperature: 1.092857 Total energy: -204.054887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.054887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.266788 (E_RNA) where: Base-Base interactions energy: -137.198 where: short stacking energy: -53.487 Base-Backbone interact. energy: -0.226 local terms energy: -68.991808 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.157143 Total energy: -196.780116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.780116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.320120 (E_RNA) where: Base-Base interactions energy: -135.469 where: short stacking energy: -55.552 Base-Backbone interact. energy: 2.163 local terms energy: -64.014325 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: -13.362 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: 3 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -151.440615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.440615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.821019 (E_RNA) where: Base-Base interactions energy: -107.540 where: short stacking energy: -39.404 Base-Backbone interact. energy: 0.440 local terms energy: -48.720265 where: bonds (distance) C4'-P energy: -9.822 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -3.000 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -132.103175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.103175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.035945 (E_RNA) where: Base-Base interactions energy: -83.928 where: short stacking energy: -23.167 Base-Backbone interact. energy: 0.009 local terms energy: -57.435197 where: bonds (distance) C4'-P energy: -9.406 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -12.798 Dist. restrs. and SS energy: 7.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -98.608447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.608447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.966580 (E_RNA) where: Base-Base interactions energy: -53.258 where: short stacking energy: -23.467 Base-Backbone interact. energy: -2.080 local terms energy: -51.837131 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -12.457 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 8.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -230.297993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.297993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.569726 (E_RNA) where: Base-Base interactions energy: -149.235 where: short stacking energy: -64.566 Base-Backbone interact. energy: -0.249 local terms energy: -81.338030 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -225.795437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.795437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.485749 (E_RNA) where: Base-Base interactions energy: -147.012 where: short stacking energy: -58.234 Base-Backbone interact. energy: -0.219 local terms energy: -79.606759 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -15.601 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -21.877 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -218.581240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.581240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.964239 (E_RNA) where: Base-Base interactions energy: -145.823 where: short stacking energy: -61.895 Base-Backbone interact. energy: -0.665 local terms energy: -72.475964 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -15.350 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -194.956230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.956230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.824491 (E_RNA) where: Base-Base interactions energy: -135.840 where: short stacking energy: -60.364 Base-Backbone interact. energy: 0.225 local terms energy: -62.208695 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 2.868 (S_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: 1.157143 Total energy: -178.623271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.623271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.863240 (E_RNA) where: Base-Base interactions energy: -110.766 where: short stacking energy: -48.975 Base-Backbone interact. energy: -0.284 local terms energy: -67.813441 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -13.594 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: 3 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -177.273103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.273103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.331147 (E_RNA) where: Base-Base interactions energy: -117.589 where: short stacking energy: -52.696 Base-Backbone interact. energy: 1.994 local terms energy: -62.736138 where: bonds (distance) C4'-P energy: -13.600 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -8.955 flat angles P-C4'-P energy: -8.825 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 1.058 (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: 6 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -136.549181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.549181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.579487 (E_RNA) where: Base-Base interactions energy: -96.744 where: short stacking energy: -45.372 Base-Backbone interact. energy: -0.501 local terms energy: -50.805610 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: 0.242 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -10.843 Dist. restrs. and SS energy: 11.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -137.384293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.384293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.272065 (E_RNA) where: Base-Base interactions energy: -90.444 where: short stacking energy: -26.512 Base-Backbone interact. energy: -0.183 local terms energy: -49.645324 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -7.955 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -237.946232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.946232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.203075 (E_RNA) where: Base-Base interactions energy: -159.209 where: short stacking energy: -74.290 Base-Backbone interact. energy: -0.379 local terms energy: -79.376571 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -21.960 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -229.584185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.584185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.947079 (E_RNA) where: Base-Base interactions energy: -155.345 where: short stacking energy: -72.554 Base-Backbone interact. energy: 1.843 local terms energy: -76.445843 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -216.002671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.002671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.489103 (E_RNA) where: Base-Base interactions energy: -141.690 where: short stacking energy: -59.768 Base-Backbone interact. energy: 0.207 local terms energy: -75.006584 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -17.506 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: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -202.654480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.654480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.449789 (E_RNA) where: Base-Base interactions energy: -130.496 where: short stacking energy: -54.033 Base-Backbone interact. energy: -0.120 local terms energy: -73.147979 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -15.126 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -169.380523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.380523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.063036 (E_RNA) where: Base-Base interactions energy: -110.278 where: short stacking energy: -47.143 Base-Backbone interact. energy: 0.022 local terms energy: -60.926772 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -10.409 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -134.673375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.673375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.166684 (E_RNA) where: Base-Base interactions energy: -87.267 where: short stacking energy: -33.614 Base-Backbone interact. energy: 1.487 local terms energy: -63.453472 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -150.464548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.464548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.413575 (E_RNA) where: Base-Base interactions energy: -96.083 where: short stacking energy: -32.841 Base-Backbone interact. energy: 0.057 local terms energy: -58.569530 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -16.376 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -127.347845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.347845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.778941 (E_RNA) where: Base-Base interactions energy: -89.965 where: short stacking energy: -42.485 Base-Backbone interact. energy: -0.610 local terms energy: -40.204184 where: bonds (distance) C4'-P energy: -5.119 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -11.524 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 3.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -240.064053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.064053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.806363 (E_RNA) where: Base-Base interactions energy: -150.589 where: short stacking energy: -70.010 Base-Backbone interact. energy: -0.235 local terms energy: -91.913161 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -233.502677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.502677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.846282 (E_RNA) where: Base-Base interactions energy: -152.788 where: short stacking energy: -65.350 Base-Backbone interact. energy: -0.300 local terms energy: -81.097365 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -20.556 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -217.222361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.222361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.209947 (E_RNA) where: Base-Base interactions energy: -143.047 where: short stacking energy: -63.755 Base-Backbone interact. energy: -0.557 local terms energy: -75.376700 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -14.798 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -178.089701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.089701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.500240 (E_RNA) where: Base-Base interactions energy: -110.303 where: short stacking energy: -40.466 Base-Backbone interact. energy: -0.404 local terms energy: -69.016552 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -145.149112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.149112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.916399 (E_RNA) where: Base-Base interactions energy: -94.808 where: short stacking energy: -43.551 Base-Backbone interact. energy: -0.962 local terms energy: -62.146254 where: bonds (distance) C4'-P energy: -9.387 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -10.865 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 12.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -156.115163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.115163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.523288 (E_RNA) where: Base-Base interactions energy: -99.811 where: short stacking energy: -41.037 Base-Backbone interact. energy: -0.430 local terms energy: -60.282744 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 4.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -166.976376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.976376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.880111 (E_RNA) where: Base-Base interactions energy: -120.982 where: short stacking energy: -47.644 Base-Backbone interact. energy: -0.101 local terms energy: -52.729638 where: bonds (distance) C4'-P energy: -6.155 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -12.718 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -13.843 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.932 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -150.428760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.428760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.287772 (E_RNA) where: Base-Base interactions energy: -117.662 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.874 local terms energy: -37.273397 where: bonds (distance) C4'-P energy: -9.184 bonds (distance) P-C4' energy: -8.936 flat angles C4'-P-C4' energy: -9.797 flat angles P-C4'-P energy: -0.242 tors. eta vs tors. theta energy: -9.115 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.521 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -240.342203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.342203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.716803 (E_RNA) where: Base-Base interactions energy: -159.088 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.183 local terms energy: -82.829578 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -19.713 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -23.552 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -211.014946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.014946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.441133 (E_RNA) where: Base-Base interactions energy: -135.397 where: short stacking energy: -62.232 Base-Backbone interact. energy: -0.473 local terms energy: -77.978248 where: bonds (distance) C4'-P energy: -12.985 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -212.690109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.690109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.648077 (E_RNA) where: Base-Base interactions energy: -139.087 where: short stacking energy: -57.617 Base-Backbone interact. energy: -0.487 local terms energy: -75.638326 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 1.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -182.722184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.722184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.516583 (E_RNA) where: Base-Base interactions energy: -117.313 where: short stacking energy: -36.627 Base-Backbone interact. energy: -0.334 local terms energy: -66.168266 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 97 Temperature: 1.157143 Total energy: -145.563715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.563715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.887109 (E_RNA) where: Base-Base interactions energy: -91.938 where: short stacking energy: -42.050 Base-Backbone interact. energy: -0.989 local terms energy: -67.274423 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -9.537 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 14.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -169.327370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.327370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.645734 (E_RNA) where: Base-Base interactions energy: -120.439 where: short stacking energy: -48.755 Base-Backbone interact. energy: -0.087 local terms energy: -54.932487 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -8.887 flat angles P-C4'-P energy: -3.541 tors. eta vs tors. theta energy: -10.196 Dist. restrs. and SS energy: 4.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.813 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -158.102235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.102235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.725579 (E_RNA) where: Base-Base interactions energy: -112.787 where: short stacking energy: -43.152 Base-Backbone interact. energy: -0.182 local terms energy: -50.756626 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -9.776 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -1.629 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 5.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -124.938423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.938423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.673903 (E_RNA) where: Base-Base interactions energy: -79.154 where: short stacking energy: -37.375 Base-Backbone interact. energy: -0.288 local terms energy: -51.231625 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -9.524 flat angles C4'-P-C4' energy: -13.855 flat angles P-C4'-P energy: -3.055 tors. eta vs tors. theta energy: -9.478 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -231.581292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.581292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.783213 (E_RNA) where: Base-Base interactions energy: -151.564 where: short stacking energy: -71.476 Base-Backbone interact. energy: -0.231 local terms energy: -82.426678 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -215.458394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.458394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.794495 (E_RNA) where: Base-Base interactions energy: -141.018 where: short stacking energy: -67.874 Base-Backbone interact. energy: 0.440 local terms energy: -76.657514 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -18.850 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -220.407945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.407945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.498564 (E_RNA) where: Base-Base interactions energy: -143.600 where: short stacking energy: -58.816 Base-Backbone interact. energy: -0.291 local terms energy: -77.016439 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -17.655 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -164.440744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.440744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.443602 (E_RNA) where: Base-Base interactions energy: -106.536 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.132 local terms energy: -60.774989 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -10.432 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 3.003 (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: 2 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -162.308933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.308933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.307066 (E_RNA) where: Base-Base interactions energy: -99.775 where: short stacking energy: -38.792 Base-Backbone interact. energy: -0.260 local terms energy: -65.404848 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 2.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -133.189877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.189877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.466117 (E_RNA) where: Base-Base interactions energy: -100.007 where: short stacking energy: -42.877 Base-Backbone interact. energy: -0.817 local terms energy: -50.974714 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -5.531 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -10.302 Dist. restrs. and SS energy: 18.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -135.505042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.505042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.792322 (E_RNA) where: Base-Base interactions energy: -93.498 where: short stacking energy: -39.098 Base-Backbone interact. energy: -0.077 local terms energy: -49.217573 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -12.497 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -1.149 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 7.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -151.989053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.989053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.218679 (E_RNA) where: Base-Base interactions energy: -98.892 where: short stacking energy: -36.169 Base-Backbone interact. energy: 0.558 local terms energy: -56.883705 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -5.016 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 3.230 (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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -235.980062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.980062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.370580 (E_RNA) where: Base-Base interactions energy: -147.012 where: short stacking energy: -72.294 Base-Backbone interact. energy: -0.112 local terms energy: -89.551173 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -212.959249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.959249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.605548 (E_RNA) where: Base-Base interactions energy: -128.702 where: short stacking energy: -52.030 Base-Backbone interact. energy: -0.074 local terms energy: -86.695270 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -17.969 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -209.005319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.005319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.466495 (E_RNA) where: Base-Base interactions energy: -143.590 where: short stacking energy: -62.207 Base-Backbone interact. energy: -0.493 local terms energy: -68.049842 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -13.615 flat angles P-C4'-P energy: -8.720 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -169.116725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.116725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.144492 (E_RNA) where: Base-Base interactions energy: -113.533 where: short stacking energy: -42.609 Base-Backbone interact. energy: 0.591 local terms energy: -58.202659 where: bonds (distance) C4'-P energy: -9.929 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -167.939137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.939137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.174707 (E_RNA) where: Base-Base interactions energy: -110.702 where: short stacking energy: -41.809 Base-Backbone interact. energy: -0.125 local terms energy: -64.347267 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 7.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -138.139835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.139835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.992546 (E_RNA) where: Base-Base interactions energy: -92.812 where: short stacking energy: -33.802 Base-Backbone interact. energy: -0.104 local terms energy: -50.172452 where: bonds (distance) C4'-P energy: -10.169 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -6.287 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -143.883171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.883171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.238285 (E_RNA) where: Base-Base interactions energy: -94.709 where: short stacking energy: -38.481 Base-Backbone interact. energy: -1.008 local terms energy: -65.529531 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -5.935 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 17.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -150.607550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.607550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.705215 (E_RNA) where: Base-Base interactions energy: -103.493 where: short stacking energy: -31.524 Base-Backbone interact. energy: -0.468 local terms energy: -46.744655 where: bonds (distance) C4'-P energy: -5.591 bonds (distance) P-C4' energy: -10.351 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -6.181 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: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -228.585183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.585183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.649526 (E_RNA) where: Base-Base interactions energy: -153.169 where: short stacking energy: -59.465 Base-Backbone interact. energy: -0.093 local terms energy: -78.464214 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -216.039116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.039116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.513778 (E_RNA) where: Base-Base interactions energy: -139.694 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.188 local terms energy: -77.631325 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -19.471 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -205.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.022380 (E_RNA) where: Base-Base interactions energy: -138.407 where: short stacking energy: -54.993 Base-Backbone interact. energy: -0.434 local terms energy: -67.591040 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -14.849 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -187.812099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.812099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.851782 (E_RNA) where: Base-Base interactions energy: -124.943 where: short stacking energy: -43.984 Base-Backbone interact. energy: -0.538 local terms energy: -63.370189 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -8.988 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -129.395743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.395743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.966037 (E_RNA) where: Base-Base interactions energy: -76.835 where: short stacking energy: -33.916 Base-Backbone interact. energy: -0.138 local terms energy: -57.993606 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -5.642 tors. eta vs tors. theta energy: -5.885 Dist. restrs. and SS energy: 5.570 (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: 100 Temperature: 1.221429 Total energy: -186.617264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.617264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.391247 (E_RNA) where: Base-Base interactions energy: -123.199 where: short stacking energy: -40.526 Base-Backbone interact. energy: -0.178 local terms energy: -66.013872 where: bonds (distance) C4'-P energy: -8.274 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -12.659 Dist. restrs. and SS energy: 2.774 (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: 7 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -144.212249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.212249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.995232 (E_RNA) where: Base-Base interactions energy: -84.825 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.827 local terms energy: -60.500519 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -16.313 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -4.207 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -130.668503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.668503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.191973 (E_RNA) where: Base-Base interactions energy: -92.966 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.409 local terms energy: -54.429169 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -6.263 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -0.120 tors. eta vs tors. theta energy: -13.403 Dist. restrs. and SS energy: 16.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -234.253626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.253626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.305418 (E_RNA) where: Base-Base interactions energy: -155.123 where: short stacking energy: -69.135 Base-Backbone interact. energy: -0.359 local terms energy: -82.314522 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -214.570224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.570224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.649288 (E_RNA) where: Base-Base interactions energy: -136.946 where: short stacking energy: -59.376 Base-Backbone interact. energy: -0.183 local terms energy: -80.898157 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -18.339 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -13.579 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -205.211163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.211163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.683546 (E_RNA) where: Base-Base interactions energy: -131.763 where: short stacking energy: -50.994 Base-Backbone interact. energy: -0.293 local terms energy: -73.853709 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -196.989119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.989119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.009736 (E_RNA) where: Base-Base interactions energy: -129.130 where: short stacking energy: -51.332 Base-Backbone interact. energy: -0.497 local terms energy: -68.383040 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -11.423 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: 5, replica: 3 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -132.987900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.987900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.974608 (E_RNA) where: Base-Base interactions energy: -76.444 where: short stacking energy: -29.843 Base-Backbone interact. energy: -0.279 local terms energy: -60.844019 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -12.966 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.221429 Total energy: -184.836654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.836654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.343234 (E_RNA) where: Base-Base interactions energy: -127.140 where: short stacking energy: -43.341 Base-Backbone interact. energy: 2.517 local terms energy: -68.226515 where: bonds (distance) C4'-P energy: -12.581 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -11.944 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -145.441427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.441427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.562618 (E_RNA) where: Base-Base interactions energy: -107.564 where: short stacking energy: -22.878 Base-Backbone interact. energy: -1.380 local terms energy: -37.618291 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -116.750020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.750020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.380021 (E_RNA) where: Base-Base interactions energy: -76.939 where: short stacking energy: -24.640 Base-Backbone interact. energy: -1.744 local terms energy: -51.026919 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -1.798 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 12.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -238.897048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.897048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.984601 (E_RNA) where: Base-Base interactions energy: -156.066 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.369 local terms energy: -83.807413 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -22.025 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -226.774929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.774929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.985312 (E_RNA) where: Base-Base interactions energy: -146.906 where: short stacking energy: -58.927 Base-Backbone interact. energy: -0.124 local terms energy: -81.184992 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -18.786 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -209.674831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.674831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.138507 (E_RNA) where: Base-Base interactions energy: -143.367 where: short stacking energy: -57.605 Base-Backbone interact. energy: -0.366 local terms energy: -66.564723 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -14.729 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -186.194373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.194373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.556770 (E_RNA) where: Base-Base interactions energy: -117.309 where: short stacking energy: -49.756 Base-Backbone interact. energy: -0.349 local terms energy: -72.898822 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.731 tors. eta vs tors. theta energy: -13.595 Dist. restrs. and SS energy: 4.362 (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: 2 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -168.584180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.584180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.479837 (E_RNA) where: Base-Base interactions energy: -114.170 where: short stacking energy: -33.493 Base-Backbone interact. energy: -0.136 local terms energy: -59.583610 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -6.709 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -141.163623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.163623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.652495 (E_RNA) where: Base-Base interactions energy: -88.209 where: short stacking energy: -34.902 Base-Backbone interact. energy: -0.469 local terms energy: -59.571881 where: bonds (distance) C4'-P energy: -10.957 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -8.012 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -162.224138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.224138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.802756 (E_RNA) where: Base-Base interactions energy: -106.865 where: short stacking energy: -43.401 Base-Backbone interact. energy: -0.041 local terms energy: -60.201230 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -11.410 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -10.726 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -114.436276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.436276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.275471 (E_RNA) where: Base-Base interactions energy: -81.986 where: short stacking energy: -30.320 Base-Backbone interact. energy: 1.568 local terms energy: -48.796860 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -9.292 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 12.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -231.083976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.083976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.971881 (E_RNA) where: Base-Base interactions energy: -142.207 where: short stacking energy: -63.102 Base-Backbone interact. energy: 0.105 local terms energy: -91.395052 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.964286 Total energy: -216.089704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.089704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.243398 (E_RNA) where: Base-Base interactions energy: -136.377 where: short stacking energy: -56.522 Base-Backbone interact. energy: 0.523 local terms energy: -81.189669 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -228.545017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.545017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.628417 (E_RNA) where: Base-Base interactions energy: -147.179 where: short stacking energy: -61.165 Base-Backbone interact. energy: 0.497 local terms energy: -83.730941 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -188.917868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.917868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.155578 (E_RNA) where: Base-Base interactions energy: -128.957 where: short stacking energy: -49.619 Base-Backbone interact. energy: 0.568 local terms energy: -64.243789 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -14.851 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -187.767663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.767663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.151239 (E_RNA) where: Base-Base interactions energy: -136.510 where: short stacking energy: -57.500 Base-Backbone interact. energy: -0.294 local terms energy: -51.347794 where: bonds (distance) C4'-P energy: -6.756 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -9.123 flat angles P-C4'-P energy: -4.419 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -171.093784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.093784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.549830 (E_RNA) where: Base-Base interactions energy: -117.674 where: short stacking energy: -56.484 Base-Backbone interact. energy: -0.485 local terms energy: -61.208641 where: bonds (distance) C4'-P energy: -9.887 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -4.995 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 6.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -149.042020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.042020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.624690 (E_RNA) where: Base-Base interactions energy: -99.444 where: short stacking energy: -50.754 Base-Backbone interact. energy: -0.368 local terms energy: -55.637787 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -111.080894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.080894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.423552 (E_RNA) where: Base-Base interactions energy: -73.543 where: short stacking energy: -35.504 Base-Backbone interact. energy: 3.260 local terms energy: -55.140775 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -11.901 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 14.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -233.625429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.625429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.553753 (E_RNA) where: Base-Base interactions energy: -155.403 where: short stacking energy: -72.534 Base-Backbone interact. energy: -0.321 local terms energy: -80.183241 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -20.517 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -226.068152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.068152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.144007 (E_RNA) where: Base-Base interactions energy: -150.509 where: short stacking energy: -65.963 Base-Backbone interact. energy: -0.523 local terms energy: -76.437875 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -233.160383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.160383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.658434 (E_RNA) where: Base-Base interactions energy: -154.045 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.140 local terms energy: -81.036693 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -19.574 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.564 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -192.751488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.751488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.119092 (E_RNA) where: Base-Base interactions energy: -134.974 where: short stacking energy: -50.028 Base-Backbone interact. energy: -0.103 local terms energy: -60.335034 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -11.940 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -11.807 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -196.336530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.336530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.929570 (E_RNA) where: Base-Base interactions energy: -138.506 where: short stacking energy: -55.920 Base-Backbone interact. energy: -0.442 local terms energy: -57.982046 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -8.235 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -11.683 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -169.277753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.277753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.601182 (E_RNA) where: Base-Base interactions energy: -111.562 where: short stacking energy: -38.251 Base-Backbone interact. energy: -0.018 local terms energy: -60.021105 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -14.132 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -119.676617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.676617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.680995 (E_RNA) where: Base-Base interactions energy: -84.501 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.760 local terms energy: -46.652116 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -4.337 Dist. restrs. and SS energy: 11.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -121.700266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.700266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.958819 (E_RNA) where: Base-Base interactions energy: -72.521 where: short stacking energy: -30.437 Base-Backbone interact. energy: -0.157 local terms energy: -58.653466 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 7.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -231.341690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.341690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.281800 (E_RNA) where: Base-Base interactions energy: -154.233 where: short stacking energy: -68.158 Base-Backbone interact. energy: -0.212 local terms energy: -77.837298 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -18.731 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -220.444599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.444599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.455875 (E_RNA) where: Base-Base interactions energy: -150.675 where: short stacking energy: -62.482 Base-Backbone interact. energy: -0.573 local terms energy: -71.196692 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -16.112 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -228.632112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.632112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.901317 (E_RNA) where: Base-Base interactions energy: -152.520 where: short stacking energy: -64.519 Base-Backbone interact. energy: -0.251 local terms energy: -76.130683 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -17.894 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: 8 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -205.722526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.722526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.862916 (E_RNA) where: Base-Base interactions energy: -138.970 where: short stacking energy: -52.383 Base-Backbone interact. energy: -0.332 local terms energy: -67.561189 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 1.140 (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: 2 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -185.405043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.405043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.965103 (E_RNA) where: Base-Base interactions energy: -118.554 where: short stacking energy: -51.085 Base-Backbone interact. energy: -0.480 local terms energy: -71.931077 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 5.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -174.417373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.417373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.725932 (E_RNA) where: Base-Base interactions energy: -110.983 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.167 local terms energy: -66.576004 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -12.041 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -98.898921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.898921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.228920 (E_RNA) where: Base-Base interactions energy: -69.730 where: short stacking energy: -26.954 Base-Backbone interact. energy: -0.506 local terms energy: -42.096754 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -7.535 flat angles C4'-P-C4' energy: -11.451 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 12.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -125.775514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.775514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.890035 (E_RNA) where: Base-Base interactions energy: -77.128 where: short stacking energy: -32.223 Base-Backbone interact. energy: -0.366 local terms energy: -52.395496 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -15.000 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -1.029 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 4.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -228.738726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.738726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.757077 (E_RNA) where: Base-Base interactions energy: -150.126 where: short stacking energy: -61.596 Base-Backbone interact. energy: -0.408 local terms energy: -79.973985 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -232.031802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.031802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.794608 (E_RNA) where: Base-Base interactions energy: -152.810 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.346 local terms energy: -80.081519 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -19.303 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -222.835068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.835068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.433267 (E_RNA) where: Base-Base interactions energy: -143.291 where: short stacking energy: -63.740 Base-Backbone interact. energy: -0.182 local terms energy: -80.228567 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -191.671152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.671152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.468645 (E_RNA) where: Base-Base interactions energy: -126.854 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.259 local terms energy: -70.355749 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -196.059024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.059024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.774988 (E_RNA) where: Base-Base interactions energy: -128.977 where: short stacking energy: -47.101 Base-Backbone interact. energy: -0.060 local terms energy: -73.342474 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -16.904 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.604 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -182.337462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.337462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.526269 (E_RNA) where: Base-Base interactions energy: -128.726 where: short stacking energy: -54.073 Base-Backbone interact. energy: 0.902 local terms energy: -54.702185 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: 0.548 tors. eta vs tors. theta energy: -12.300 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: 3 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -132.572330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.572330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.765956 (E_RNA) where: Base-Base interactions energy: -80.685 where: short stacking energy: -31.896 Base-Backbone interact. energy: -0.325 local terms energy: -61.755205 where: bonds (distance) C4'-P energy: -5.251 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -9.071 Dist. restrs. and SS energy: 10.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -95.127095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.127095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.758456 (E_RNA) where: Base-Base interactions energy: -65.328 where: short stacking energy: -26.865 Base-Backbone interact. energy: 2.234 local terms energy: -44.801917 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -13.282 flat angles P-C4'-P energy: -6.721 tors. eta vs tors. theta energy: 0.485 Dist. restrs. and SS energy: 12.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -227.419344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.419344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.653336 (E_RNA) where: Base-Base interactions energy: -151.348 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.574 local terms energy: -75.962998 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -10.685 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -236.048939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.048939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.153443 (E_RNA) where: Base-Base interactions energy: -154.695 where: short stacking energy: -66.295 Base-Backbone interact. energy: -0.323 local terms energy: -81.135625 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -19.992 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: 4 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -232.209775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.209775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.252205 (E_RNA) where: Base-Base interactions energy: -154.131 where: short stacking energy: -68.066 Base-Backbone interact. energy: -0.685 local terms energy: -78.579101 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -207.461495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.461495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.015610 (E_RNA) where: Base-Base interactions energy: -134.798 where: short stacking energy: -51.436 Base-Backbone interact. energy: -0.028 local terms energy: -78.189392 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -17.325 Dist. restrs. and SS energy: 5.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -209.747951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.747951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.882837 (E_RNA) where: Base-Base interactions energy: -142.160 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.083 local terms energy: -67.640128 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.623 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -14.507 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: 7 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -189.113163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.113163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.766388 (E_RNA) where: Base-Base interactions energy: -122.547 where: short stacking energy: -47.473 Base-Backbone interact. energy: -0.120 local terms energy: -67.099427 where: bonds (distance) C4'-P energy: -9.466 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -14.440 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: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -145.471746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.471746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.559142 (E_RNA) where: Base-Base interactions energy: -90.951 where: short stacking energy: -34.784 Base-Backbone interact. energy: 2.623 local terms energy: -62.231202 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -10.965 Dist. restrs. and SS energy: 5.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -98.161183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.161183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.705208 (E_RNA) where: Base-Base interactions energy: -58.304 where: short stacking energy: -18.328 Base-Backbone interact. energy: -0.838 local terms energy: -48.491247 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -12.793 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -235.192193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.192193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.209577 (E_RNA) where: Base-Base interactions energy: -153.971 where: short stacking energy: -69.396 Base-Backbone interact. energy: -0.417 local terms energy: -81.407459 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -20.004 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -224.579194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.579194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.847075 (E_RNA) where: Base-Base interactions energy: -147.823 where: short stacking energy: -61.127 Base-Backbone interact. energy: -1.018 local terms energy: -76.427962 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -195.675082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.675082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.401759 (E_RNA) where: Base-Base interactions energy: -130.047 where: short stacking energy: -57.315 Base-Backbone interact. energy: -0.048 local terms energy: -70.017360 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 3.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -217.316858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.316858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.353573 (E_RNA) where: Base-Base interactions energy: -141.884 where: short stacking energy: -61.223 Base-Backbone interact. energy: -0.341 local terms energy: -75.128555 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -189.486315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.486315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.069805 (E_RNA) where: Base-Base interactions energy: -130.371 where: short stacking energy: -57.646 Base-Backbone interact. energy: -0.288 local terms energy: -60.415853 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -11.009 flat angles C4'-P-C4' energy: -15.115 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -13.433 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -192.393738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.393738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.087815 (E_RNA) where: Base-Base interactions energy: -126.647 where: short stacking energy: -46.407 Base-Backbone interact. energy: -0.491 local terms energy: -65.949536 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -6.241 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -148.248052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.248052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.669003 (E_RNA) where: Base-Base interactions energy: -99.337 where: short stacking energy: -41.078 Base-Backbone interact. energy: -0.238 local terms energy: -51.093789 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -10.742 flat angles C4'-P-C4' energy: -12.319 flat angles P-C4'-P energy: -1.415 tors. eta vs tors. theta energy: -10.797 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -112.231097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.231097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.713175 (E_RNA) where: Base-Base interactions energy: -71.046 where: short stacking energy: -26.413 Base-Backbone interact. energy: -0.693 local terms energy: -53.726303 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -2.152 tors. eta vs tors. theta energy: -4.540 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.752 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -241.103285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.103285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.479244 (E_RNA) where: Base-Base interactions energy: -156.658 where: short stacking energy: -66.457 Base-Backbone interact. energy: -0.194 local terms energy: -84.627129 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -20.261 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: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -223.900977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.900977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905879 (E_RNA) where: Base-Base interactions energy: -147.352 where: short stacking energy: -60.389 Base-Backbone interact. energy: -0.683 local terms energy: -75.870412 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -13.881 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: 2 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -202.829542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.829542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.779960 (E_RNA) where: Base-Base interactions energy: -137.382 where: short stacking energy: -55.289 Base-Backbone interact. energy: -0.081 local terms energy: -70.477144 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -17.812 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.160 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -207.663108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.663108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.912039 (E_RNA) where: Base-Base interactions energy: -144.221 where: short stacking energy: -64.468 Base-Backbone interact. energy: -0.111 local terms energy: -63.579473 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -8.292 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -19.275 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: 4 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -222.597158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.597158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.706102 (E_RNA) where: Base-Base interactions energy: -141.844 where: short stacking energy: -60.837 Base-Backbone interact. energy: -0.243 local terms energy: -80.618960 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -18.017 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: 8 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -189.657689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.657689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.928063 (E_RNA) where: Base-Base interactions energy: -125.709 where: short stacking energy: -44.685 Base-Backbone interact. energy: -0.340 local terms energy: -63.878810 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -154.407515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.407515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.914721 (E_RNA) where: Base-Base interactions energy: -109.168 where: short stacking energy: -42.654 Base-Backbone interact. energy: 1.640 local terms energy: -51.387113 where: bonds (distance) C4'-P energy: -7.809 bonds (distance) P-C4' energy: -9.653 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -9.999 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -126.097355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.097355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.803436 (E_RNA) where: Base-Base interactions energy: -82.009 where: short stacking energy: -27.713 Base-Backbone interact. energy: 0.400 local terms energy: -51.505452 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -6.811 flat angles P-C4'-P energy: -6.946 tors. eta vs tors. theta energy: -7.288 Dist. restrs. and SS energy: 6.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -236.589131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.589131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.720718 (E_RNA) where: Base-Base interactions energy: -163.185 where: short stacking energy: -71.688 Base-Backbone interact. energy: 0.294 local terms energy: -73.829521 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: -19.377 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: 1 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -218.670449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.670449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.058396 (E_RNA) where: Base-Base interactions energy: -147.101 where: short stacking energy: -62.684 Base-Backbone interact. energy: -0.848 local terms energy: -71.109530 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -13.107 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: 110 Temperature: 1.028571 Total energy: -223.902850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.902850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.905299 (E_RNA) where: Base-Base interactions energy: -145.351 where: short stacking energy: -63.607 Base-Backbone interact. energy: -0.042 local terms energy: -78.512340 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -17.080 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: 2 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -203.169262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.169262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.960636 (E_RNA) where: Base-Base interactions energy: -147.081 where: short stacking energy: -65.431 Base-Backbone interact. energy: -0.022 local terms energy: -63.344402 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -1.496 tors. eta vs tors. theta energy: -18.319 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.486 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -218.642098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.642098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.127852 (E_RNA) where: Base-Base interactions energy: -151.339 where: short stacking energy: -65.104 Base-Backbone interact. energy: 1.560 local terms energy: -70.038765 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -5.853 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -192.689170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.689170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.491367 (E_RNA) where: Base-Base interactions energy: -124.020 where: short stacking energy: -39.540 Base-Backbone interact. energy: -0.356 local terms energy: -69.115746 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: -14.756 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: 7, replica: 3 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -156.608973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.608973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.388234 (E_RNA) where: Base-Base interactions energy: -105.218 where: short stacking energy: -32.923 Base-Backbone interact. energy: -0.155 local terms energy: -55.381811 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -9.143 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -114.437144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.437144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.265159 (E_RNA) where: Base-Base interactions energy: -74.796 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.570 local terms energy: -43.899459 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -13.522 flat angles P-C4'-P energy: 0.313 tors. eta vs tors. theta energy: 0.079 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: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -244.692663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.692663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.098551 (E_RNA) where: Base-Base interactions energy: -161.053 where: short stacking energy: -79.990 Base-Backbone interact. energy: -0.336 local terms energy: -83.951176 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -16.687 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -223.498728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.498728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.588069 (E_RNA) where: Base-Base interactions energy: -149.970 where: short stacking energy: -67.646 Base-Backbone interact. energy: -0.511 local terms energy: -73.239376 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.028571 Total energy: -211.812069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.812069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.067937 (E_RNA) where: Base-Base interactions energy: -137.898 where: short stacking energy: -62.004 Base-Backbone interact. energy: -0.134 local terms energy: -74.035624 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -209.545561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.545561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.773520 (E_RNA) where: Base-Base interactions energy: -142.216 where: short stacking energy: -58.225 Base-Backbone interact. energy: 0.055 local terms energy: -69.194310 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.157143 Total energy: -182.319039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.319039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.829143 (E_RNA) where: Base-Base interactions energy: -129.644 where: short stacking energy: -46.652 Base-Backbone interact. energy: -0.016 local terms energy: -57.782046 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -11.476 Dist. restrs. and SS energy: 4.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -151.987294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.987294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.832945 (E_RNA) where: Base-Base interactions energy: -98.453 where: short stacking energy: -26.502 Base-Backbone interact. energy: -0.302 local terms energy: -56.105290 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -1.977 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.285714 Total energy: -173.310847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.310847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.487012 (E_RNA) where: Base-Base interactions energy: -112.525 where: short stacking energy: -44.190 Base-Backbone interact. energy: -0.271 local terms energy: -62.691342 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -14.272 Dist. restrs. and SS energy: 2.176 (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: 111 Temperature: 1.350000 Total energy: -108.105403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.105403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.269303 (E_RNA) where: Base-Base interactions energy: -65.891 where: short stacking energy: -19.268 Base-Backbone interact. energy: -0.571 local terms energy: -49.778368 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -2.846 tors. eta vs tors. theta energy: -2.932 Dist. restrs. and SS energy: 7.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -240.451148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.451148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.526534 (E_RNA) where: Base-Base interactions energy: -155.647 where: short stacking energy: -70.342 Base-Backbone interact. energy: 0.782 local terms energy: -86.406246 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -22.703 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -215.553217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.553217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.035963 (E_RNA) where: Base-Base interactions energy: -142.865 where: short stacking energy: -59.641 Base-Backbone interact. energy: -0.868 local terms energy: -72.302980 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -14.430 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: 3, replica: 4 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -222.821427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.821427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.482810 (E_RNA) where: Base-Base interactions energy: -146.142 where: short stacking energy: -61.130 Base-Backbone interact. energy: 2.931 local terms energy: -80.272061 where: bonds (distance) C4'-P energy: -12.535 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -21.766 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: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -203.090473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.090473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.612734 (E_RNA) where: Base-Base interactions energy: -127.846 where: short stacking energy: -53.753 Base-Backbone interact. energy: 0.049 local terms energy: -75.815332 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -16.759 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: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -185.210851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.210851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.992079 (E_RNA) where: Base-Base interactions energy: -116.005 where: short stacking energy: -53.939 Base-Backbone interact. energy: -0.072 local terms energy: -78.224334 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -153.958657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.958657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.542103 (E_RNA) where: Base-Base interactions energy: -102.485 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.734 local terms energy: -57.386872 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -7.988 tors. eta vs tors. theta energy: -10.088 Dist. restrs. and SS energy: 6.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -173.843080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.843080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.533400 (E_RNA) where: Base-Base interactions energy: -117.903 where: short stacking energy: -44.197 Base-Backbone interact. energy: 1.702 local terms energy: -60.333175 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -4.765 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -115.433944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.433944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.143536 (E_RNA) where: Base-Base interactions energy: -67.843 where: short stacking energy: -21.380 Base-Backbone interact. energy: -0.155 local terms energy: -56.925027 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -3.204 Dist. restrs. and SS energy: 8.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -240.116577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.116577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.330756 (E_RNA) where: Base-Base interactions energy: -158.563 where: short stacking energy: -74.693 Base-Backbone interact. energy: -0.331 local terms energy: -81.436888 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -14.082 tors. eta vs tors. theta energy: -20.236 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: 4 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -229.277622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.277622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.331324 (E_RNA) where: Base-Base interactions energy: -147.752 where: short stacking energy: -65.740 Base-Backbone interact. energy: 0.444 local terms energy: -82.023580 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -213.795661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.795661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.871060 (E_RNA) where: Base-Base interactions energy: -135.619 where: short stacking energy: -51.587 Base-Backbone interact. energy: -0.595 local terms energy: -77.656187 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -8.970 tors. eta vs tors. theta energy: -14.708 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: 7 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -207.475475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.475475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.727138 (E_RNA) where: Base-Base interactions energy: -141.268 where: short stacking energy: -61.932 Base-Backbone interact. energy: -0.208 local terms energy: -66.251506 where: bonds (distance) C4'-P energy: -12.539 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -185.285968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.285968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.249099 (E_RNA) where: Base-Base interactions energy: -114.968 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.154 local terms energy: -76.237810 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -14.391 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -15.237 Dist. restrs. and SS energy: 5.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -162.820074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.820074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.667133 (E_RNA) where: Base-Base interactions energy: -105.876 where: short stacking energy: -49.299 Base-Backbone interact. energy: 1.202 local terms energy: -65.061983 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -12.733 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -13.786 Dist. restrs. and SS energy: 6.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -198.263213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.263213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.793325 (E_RNA) where: Base-Base interactions energy: -135.911 where: short stacking energy: -56.738 Base-Backbone interact. energy: -0.324 local terms energy: -62.558479 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -9.982 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -109.048408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.048408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.506710 (E_RNA) where: Base-Base interactions energy: -78.204 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.238 local terms energy: -39.065179 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -6.541 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: 3.486 Dist. restrs. and SS energy: 8.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -247.578959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.578959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.678395 (E_RNA) where: Base-Base interactions energy: -153.403 where: short stacking energy: -72.245 Base-Backbone interact. energy: -0.266 local terms energy: -94.236934 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -23.609 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -226.975758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.975758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.105045 (E_RNA) where: Base-Base interactions energy: -149.532 where: short stacking energy: -64.090 Base-Backbone interact. energy: -0.175 local terms energy: -78.728056 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -21.998 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -221.992972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.992972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.683243 (E_RNA) where: Base-Base interactions energy: -145.270 where: short stacking energy: -68.981 Base-Backbone interact. energy: -1.001 local terms energy: -76.412766 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -11.285 flat angles C4'-P-C4' energy: -18.012 flat angles P-C4'-P energy: -6.068 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -214.267311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.267311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.274763 (E_RNA) where: Base-Base interactions energy: -145.015 where: short stacking energy: -59.005 Base-Backbone interact. energy: -0.639 local terms energy: -68.620496 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -14.078 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -15.767 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: 2 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -188.268120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.268120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.810373 (E_RNA) where: Base-Base interactions energy: -129.667 where: short stacking energy: -55.452 Base-Backbone interact. energy: 0.181 local terms energy: -64.323691 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -6.897 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 5.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -158.372856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.372856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.435748 (E_RNA) where: Base-Base interactions energy: -107.869 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.297 local terms energy: -56.269334 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -4.980 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 6.063 (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: 114 Temperature: 1.285714 Total energy: -181.997159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.997159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.194684 (E_RNA) where: Base-Base interactions energy: -115.761 where: short stacking energy: -39.462 Base-Backbone interact. energy: -0.409 local terms energy: -67.024869 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -19.313 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 1.198 (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: 114 Temperature: 1.350000 Total energy: -90.052263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.052263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.564145 (E_RNA) where: Base-Base interactions energy: -58.672 where: short stacking energy: -24.029 Base-Backbone interact. energy: -0.406 local terms energy: -42.485504 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -8.428 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 11.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -246.644813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.644813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.651399 (E_RNA) where: Base-Base interactions energy: -159.130 where: short stacking energy: -72.949 Base-Backbone interact. energy: 1.811 local terms energy: -89.445573 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -231.820160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.820160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.858433 (E_RNA) where: Base-Base interactions energy: -151.969 where: short stacking energy: -64.046 Base-Backbone interact. energy: -0.093 local terms energy: -79.796330 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -16.585 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: 115 Temperature: 1.028571 Total energy: -228.175075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.175075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.554798 (E_RNA) where: Base-Base interactions energy: -148.160 where: short stacking energy: -65.916 Base-Backbone interact. energy: 2.337 local terms energy: -82.731468 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -23.062 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: 4, replica: 1 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -212.215909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.215909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.663178 (E_RNA) where: Base-Base interactions energy: -143.017 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.673 local terms energy: -68.972643 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -12.605 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -15.457 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: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -189.997228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.997228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.076399 (E_RNA) where: Base-Base interactions energy: -119.886 where: short stacking energy: -46.192 Base-Backbone interact. energy: -0.059 local terms energy: -74.948227 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 3.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.221429 Total energy: -178.852334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.852334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.082323 (E_RNA) where: Base-Base interactions energy: -124.151 where: short stacking energy: -42.045 Base-Backbone interact. energy: -0.586 local terms energy: -54.345004 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -148.148069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.148069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.364138 (E_RNA) where: Base-Base interactions energy: -98.453 where: short stacking energy: -27.506 Base-Backbone interact. energy: -0.297 local terms energy: -53.880934 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -9.810 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -0.222 Dist. restrs. and SS energy: 2.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.267 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -111.772998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.772998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.360854 (E_RNA) where: Base-Base interactions energy: -69.216 where: short stacking energy: -28.291 Base-Backbone interact. energy: 1.337 local terms energy: -53.481477 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: 0.273 Dist. restrs. and SS energy: 9.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -245.918582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.918582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.242740 (E_RNA) where: Base-Base interactions energy: -161.456 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.298 local terms energy: -84.720462 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -22.310 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -228.853720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.853720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.099998 (E_RNA) where: Base-Base interactions energy: -138.643 where: short stacking energy: -60.714 Base-Backbone interact. energy: -0.288 local terms energy: -90.169191 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -208.927592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.927592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.506975 (E_RNA) where: Base-Base interactions energy: -135.342 where: short stacking energy: -51.927 Base-Backbone interact. energy: 0.386 local terms energy: -74.550713 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -16.609 flat angles P-C4'-P energy: -9.569 tors. eta vs tors. theta energy: -13.409 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -206.769297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.769297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.393565 (E_RNA) where: Base-Base interactions energy: -130.423 where: short stacking energy: -60.390 Base-Backbone interact. energy: 0.076 local terms energy: -77.065344 where: bonds (distance) C4'-P energy: -18.342 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -182.984009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.984009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.591550 (E_RNA) where: Base-Base interactions energy: -112.887 where: short stacking energy: -53.360 Base-Backbone interact. energy: 0.804 local terms energy: -78.472376 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 6.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -185.637049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.637049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.094355 (E_RNA) where: Base-Base interactions energy: -124.946 where: short stacking energy: -48.301 Base-Backbone interact. energy: 0.892 local terms energy: -62.040900 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -7.235 tors. eta vs tors. theta energy: -8.446 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -114.014576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.014576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.340952 (E_RNA) where: Base-Base interactions energy: -82.547 where: short stacking energy: -26.931 Base-Backbone interact. energy: -0.667 local terms energy: -39.635300 where: bonds (distance) C4'-P energy: -7.554 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 8.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -136.609072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.609072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.900489 (E_RNA) where: Base-Base interactions energy: -90.126 where: short stacking energy: -36.258 Base-Backbone interact. energy: -0.309 local terms energy: -49.607785 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -3.578 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -249.511347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.511347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.570902 (E_RNA) where: Base-Base interactions energy: -161.920 where: short stacking energy: -74.946 Base-Backbone interact. energy: -0.042 local terms energy: -87.708673 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -223.106678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.106678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.153188 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -68.068 Base-Backbone interact. energy: -0.253 local terms energy: -75.663709 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -12.514 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -213.005166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.005166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.505380 (E_RNA) where: Base-Base interactions energy: -139.680 where: short stacking energy: -56.972 Base-Backbone interact. energy: -0.866 local terms energy: -73.012669 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -12.402 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -178.626887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.626887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.008423 (E_RNA) where: Base-Base interactions energy: -112.111 where: short stacking energy: -44.623 Base-Backbone interact. energy: -0.058 local terms energy: -71.589775 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -15.184 Dist. restrs. and SS energy: 4.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -190.689692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.689692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.159704 (E_RNA) where: Base-Base interactions energy: -131.087 where: short stacking energy: -48.873 Base-Backbone interact. energy: -0.239 local terms energy: -59.834078 where: bonds (distance) C4'-P energy: -8.017 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -15.341 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: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -179.501948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.501948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.804143 (E_RNA) where: Base-Base interactions energy: -126.850 where: short stacking energy: -55.056 Base-Backbone interact. energy: -0.299 local terms energy: -52.654965 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -8.615 flat angles C4'-P-C4' energy: -11.136 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -13.471 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: 6 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -120.370081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.370081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.345489 (E_RNA) where: Base-Base interactions energy: -78.948 where: short stacking energy: -24.863 Base-Backbone interact. energy: -0.582 local terms energy: -46.815512 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -7.601 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -147.816853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.816853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.861431 (E_RNA) where: Base-Base interactions energy: -101.005 where: short stacking energy: -32.791 Base-Backbone interact. energy: -0.388 local terms energy: -50.468548 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -2.621 Dist. restrs. and SS energy: 4.045 (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: 5 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -232.826780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.826780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.994764 (E_RNA) where: Base-Base interactions energy: -152.986 where: short stacking energy: -71.521 Base-Backbone interact. energy: -0.474 local terms energy: -80.290676 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -224.237486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.237486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.680854 (E_RNA) where: Base-Base interactions energy: -147.234 where: short stacking energy: -65.226 Base-Backbone interact. energy: -0.364 local terms energy: -77.082447 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -21.624 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: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -204.695378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.695378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.214900 (E_RNA) where: Base-Base interactions energy: -132.745 where: short stacking energy: -50.632 Base-Backbone interact. energy: -0.589 local terms energy: -71.891730 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -13.447 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -186.357233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.357233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.078353 (E_RNA) where: Base-Base interactions energy: -122.752 where: short stacking energy: -40.382 Base-Backbone interact. energy: -0.041 local terms energy: -67.862784 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -13.805 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 3.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -194.531004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.531004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.826172 (E_RNA) where: Base-Base interactions energy: -140.737 where: short stacking energy: -55.541 Base-Backbone interact. energy: -0.530 local terms energy: -53.559115 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -11.753 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -13.588 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: 7 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -201.718807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.718807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.032712 (E_RNA) where: Base-Base interactions energy: -132.612 where: short stacking energy: -58.174 Base-Backbone interact. energy: -0.010 local terms energy: -69.410939 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -14.088 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -129.045435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.045435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.742530 (E_RNA) where: Base-Base interactions energy: -75.843 where: short stacking energy: -25.271 Base-Backbone interact. energy: -0.528 local terms energy: -59.372160 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -4.766 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -130.588616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.588616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.890005 (E_RNA) where: Base-Base interactions energy: -84.993 where: short stacking energy: -29.637 Base-Backbone interact. energy: -0.431 local terms energy: -49.055092 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.589 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -231.752654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.752654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.000143 (E_RNA) where: Base-Base interactions energy: -154.823 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.439 local terms energy: -79.060860 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -225.303062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.303062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.550731 (E_RNA) where: Base-Base interactions energy: -141.622 where: short stacking energy: -57.601 Base-Backbone interact. energy: -0.311 local terms energy: -83.617653 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -214.096240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.096240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.132113 (E_RNA) where: Base-Base interactions energy: -146.828 where: short stacking energy: -64.353 Base-Backbone interact. energy: -0.431 local terms energy: -67.888545 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -16.456 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -186.359322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.359322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.107044 (E_RNA) where: Base-Base interactions energy: -115.089 where: short stacking energy: -43.309 Base-Backbone interact. energy: -0.034 local terms energy: -74.694075 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -13.502 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -192.984066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.984066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.008021 (E_RNA) where: Base-Base interactions energy: -126.411 where: short stacking energy: -49.718 Base-Backbone interact. energy: -0.525 local terms energy: -67.072234 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -11.157 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -204.375804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.375804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.966509 (E_RNA) where: Base-Base interactions energy: -134.911 where: short stacking energy: -46.512 Base-Backbone interact. energy: 1.740 local terms energy: -71.795151 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -16.677 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: 3 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -133.185136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.185136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.608896 (E_RNA) where: Base-Base interactions energy: -94.544 where: short stacking energy: -37.389 Base-Backbone interact. energy: 1.399 local terms energy: -46.463315 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -10.088 flat angles C4'-P-C4' energy: -12.249 flat angles P-C4'-P energy: -3.137 tors. eta vs tors. theta energy: -7.213 Dist. restrs. and SS energy: 6.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -126.241726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.241726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.690088 (E_RNA) where: Base-Base interactions energy: -87.496 where: short stacking energy: -33.072 Base-Backbone interact. energy: 0.262 local terms energy: -41.837857 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -7.425 flat angles C4'-P-C4' energy: -4.136 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -5.669 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -242.846429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.846429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714368 (E_RNA) where: Base-Base interactions energy: -158.754 where: short stacking energy: -74.110 Base-Backbone interact. energy: -0.466 local terms energy: -84.493716 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -18.809 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -220.878889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.878889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.352540 (E_RNA) where: Base-Base interactions energy: -137.695 where: short stacking energy: -51.735 Base-Backbone interact. energy: -0.138 local terms energy: -83.519977 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -218.091722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.091722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.397721 (E_RNA) where: Base-Base interactions energy: -145.142 where: short stacking energy: -64.090 Base-Backbone interact. energy: -0.630 local terms energy: -73.866421 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -14.876 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -169.362747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.362747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.761931 (E_RNA) where: Base-Base interactions energy: -100.603 where: short stacking energy: -43.713 Base-Backbone interact. energy: -0.515 local terms energy: -70.643856 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -10.810 Dist. restrs. and SS energy: 2.399 (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: 7 ===================================== Write number: 120 Temperature: 1.157143 Total energy: -194.137741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.137741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.726399 (E_RNA) where: Base-Base interactions energy: -125.719 where: short stacking energy: -51.820 Base-Backbone interact. energy: 0.111 local terms energy: -69.118864 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -11.871 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -199.715997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.715997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.556846 (E_RNA) where: Base-Base interactions energy: -131.068 where: short stacking energy: -52.909 Base-Backbone interact. energy: -0.468 local terms energy: -69.020972 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -11.709 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -15.263 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -141.654338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.654338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.821557 (E_RNA) where: Base-Base interactions energy: -90.362 where: short stacking energy: -31.788 Base-Backbone interact. energy: -0.349 local terms energy: -56.111509 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -2.724 Dist. restrs. and SS energy: 5.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -110.259101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.259101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.095853 (E_RNA) where: Base-Base interactions energy: -82.460 where: short stacking energy: -29.770 Base-Backbone interact. energy: -0.530 local terms energy: -31.211467 where: bonds (distance) C4'-P energy: -9.413 bonds (distance) P-C4' energy: -3.825 flat angles C4'-P-C4' energy: -6.269 flat angles P-C4'-P energy: -5.789 tors. eta vs tors. theta energy: -5.915 Dist. restrs. and SS energy: 3.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -243.038974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.038974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.306716 (E_RNA) where: Base-Base interactions energy: -159.512 where: short stacking energy: -71.559 Base-Backbone interact. energy: -0.583 local terms energy: -83.212197 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -20.078 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: 1 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -230.760464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.760464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.943792 (E_RNA) where: Base-Base interactions energy: -152.601 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.564 local terms energy: -77.778919 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -214.167868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.167868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.447204 (E_RNA) where: Base-Base interactions energy: -137.602 where: short stacking energy: -62.303 Base-Backbone interact. energy: 0.064 local terms energy: -76.908388 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -198.036126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.036126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.956932 (E_RNA) where: Base-Base interactions energy: -128.361 where: short stacking energy: -46.814 Base-Backbone interact. energy: 0.984 local terms energy: -71.580379 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -5.759 tors. eta vs tors. theta energy: -11.631 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -181.782723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.782723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.684316 (E_RNA) where: Base-Base interactions energy: -121.443 where: short stacking energy: -47.907 Base-Backbone interact. energy: -0.363 local terms energy: -63.378234 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -12.308 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -204.210537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.210537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.417117 (E_RNA) where: Base-Base interactions energy: -135.680 where: short stacking energy: -55.112 Base-Backbone interact. energy: -0.380 local terms energy: -68.357649 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -15.432 flat angles C4'-P-C4' energy: -10.214 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -128.968081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.968081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.045896 (E_RNA) where: Base-Base interactions energy: -72.626 where: short stacking energy: -32.794 Base-Backbone interact. energy: -0.311 local terms energy: -62.109246 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -115.247915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.247915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.848412 (E_RNA) where: Base-Base interactions energy: -75.682 where: short stacking energy: -31.802 Base-Backbone interact. energy: 2.858 local terms energy: -47.024603 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -9.476 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -3.607 Dist. restrs. and SS energy: 4.600 (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: 122 Temperature: 0.900000 Total energy: -241.244784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.244784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.354485 (E_RNA) where: Base-Base interactions energy: -154.989 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.462 local terms energy: -85.903934 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -215.735471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.735471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.887278 (E_RNA) where: Base-Base interactions energy: -146.485 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.888 local terms energy: -68.987616 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -17.668 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -204.597318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.597318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.907855 (E_RNA) where: Base-Base interactions energy: -138.694 where: short stacking energy: -49.582 Base-Backbone interact. energy: -0.048 local terms energy: -66.165513 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -194.297723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.297723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.749617 (E_RNA) where: Base-Base interactions energy: -129.595 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.754 local terms energy: -64.400505 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -16.059 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -191.182672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.182672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.079740 (E_RNA) where: Base-Base interactions energy: -131.492 where: short stacking energy: -48.325 Base-Backbone interact. energy: 0.826 local terms energy: -62.414351 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -13.946 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 1.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -152.381705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.381705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.415867 (E_RNA) where: Base-Base interactions energy: -96.877 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.287 local terms energy: -58.252417 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 3.034 (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: 6 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -128.119059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.119059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.426941 (E_RNA) where: Base-Base interactions energy: -82.594 where: short stacking energy: -27.214 Base-Backbone interact. energy: -0.935 local terms energy: -49.254482 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -10.082 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -80.872407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.872407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.339746 (E_RNA) where: Base-Base interactions energy: -46.351 where: short stacking energy: -20.186 Base-Backbone interact. energy: -0.632 local terms energy: -46.357007 where: bonds (distance) C4'-P energy: -8.366 bonds (distance) P-C4' energy: -16.363 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -0.245 Dist. restrs. and SS energy: 12.467 (S_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: 123 Temperature: 0.900000 Total energy: -243.397421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.397421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.476048 (E_RNA) where: Base-Base interactions energy: -156.337 where: short stacking energy: -69.759 Base-Backbone interact. energy: -0.560 local terms energy: -86.578716 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -20.008 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: 7 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -191.002483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.002483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.158247 (E_RNA) where: Base-Base interactions energy: -129.651 where: short stacking energy: -48.006 Base-Backbone interact. energy: -0.244 local terms energy: -61.262895 where: bonds (distance) C4'-P energy: -16.533 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -10.967 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: 1 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -207.842936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.842936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.545382 (E_RNA) where: Base-Base interactions energy: -135.772 where: short stacking energy: -55.886 Base-Backbone interact. energy: -1.102 local terms energy: -71.671404 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -13.854 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: 4 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -212.631742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.631742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.746852 (E_RNA) where: Base-Base interactions energy: -134.530 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.130 local terms energy: -78.086298 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -13.974 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -17.535 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -194.350378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.350378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.769878 (E_RNA) where: Base-Base interactions energy: -129.021 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.398 local terms energy: -66.351589 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -158.432740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.432740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.454784 (E_RNA) where: Base-Base interactions energy: -103.763 where: short stacking energy: -42.724 Base-Backbone interact. energy: -0.596 local terms energy: -57.095540 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -157.124854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.124854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.745175 (E_RNA) where: Base-Base interactions energy: -102.933 where: short stacking energy: -37.976 Base-Backbone interact. energy: 1.001 local terms energy: -56.545066 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -12.708 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -117.482964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.482964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.932840 (E_RNA) where: Base-Base interactions energy: -68.610 where: short stacking energy: -25.328 Base-Backbone interact. energy: -0.244 local terms energy: -54.068092 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -228.310441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.310441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.405650 (E_RNA) where: Base-Base interactions energy: -151.515 where: short stacking energy: -62.524 Base-Backbone interact. energy: -0.361 local terms energy: -76.529003 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -12.104 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -20.132 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: 7 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -204.276595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.276595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.473151 (E_RNA) where: Base-Base interactions energy: -129.955 where: short stacking energy: -48.939 Base-Backbone interact. energy: -0.272 local terms energy: -74.245885 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -213.247014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.247014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.326477 (E_RNA) where: Base-Base interactions energy: -133.324 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.076 local terms energy: -80.092851 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -199.160666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.160666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.476723 (E_RNA) where: Base-Base interactions energy: -132.456 where: short stacking energy: -48.492 Base-Backbone interact. energy: -1.015 local terms energy: -66.005550 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -11.272 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -11.745 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -171.175718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.175718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.397289 (E_RNA) where: Base-Base interactions energy: -118.666 where: short stacking energy: -53.031 Base-Backbone interact. energy: 0.468 local terms energy: -60.329792 where: bonds (distance) C4'-P energy: -9.271 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -12.337 Dist. restrs. and SS energy: 4.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -187.714430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.714430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.195262 (E_RNA) where: Base-Base interactions energy: -127.624 where: short stacking energy: -41.162 Base-Backbone interact. energy: -0.179 local terms energy: -61.392241 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -9.997 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -163.346761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.346761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.419958 (E_RNA) where: Base-Base interactions energy: -105.657 where: short stacking energy: -32.831 Base-Backbone interact. energy: -0.194 local terms energy: -60.568529 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -14.100 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -5.881 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -108.815710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.815710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.190211 (E_RNA) where: Base-Base interactions energy: -77.958 where: short stacking energy: -26.378 Base-Backbone interact. energy: -0.408 local terms energy: -36.823581 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -4.661 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 6.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -246.085695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.085695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.091017 (E_RNA) where: Base-Base interactions energy: -156.839 where: short stacking energy: -71.791 Base-Backbone interact. energy: -0.466 local terms energy: -89.689571 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -20.279 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -227.081193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.081193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.210494 (E_RNA) where: Base-Base interactions energy: -144.729 where: short stacking energy: -63.678 Base-Backbone interact. energy: -0.202 local terms energy: -82.516987 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -12.967 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -205.462094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.462094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.125650 (E_RNA) where: Base-Base interactions energy: -131.298 where: short stacking energy: -51.800 Base-Backbone interact. energy: -0.280 local terms energy: -74.547460 where: bonds (distance) C4'-P energy: -16.254 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -11.301 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -200.721854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.721854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.056085 (E_RNA) where: Base-Base interactions energy: -126.818 where: short stacking energy: -48.482 Base-Backbone interact. energy: -0.954 local terms energy: -73.284852 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -12.723 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: 6 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -188.861187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.861187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.613167 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -49.994 Base-Backbone interact. energy: -0.541 local terms energy: -72.351104 where: bonds (distance) C4'-P energy: -17.273 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -2.833 tors. eta vs tors. theta energy: -16.338 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -189.509996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.509996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.020337 (E_RNA) where: Base-Base interactions energy: -131.230 where: short stacking energy: -48.801 Base-Backbone interact. energy: -0.258 local terms energy: -59.533086 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -13.550 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.285714 Total energy: -175.838192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.838192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.828639 (E_RNA) where: Base-Base interactions energy: -117.132 where: short stacking energy: -42.868 Base-Backbone interact. energy: -0.389 local terms energy: -59.306879 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -3.662 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: 8, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -131.710123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.710123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.472098 (E_RNA) where: Base-Base interactions energy: -90.950 where: short stacking energy: -38.431 Base-Backbone interact. energy: 2.083 local terms energy: -49.605336 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -6.561 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 6.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -223.605107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.605107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.852912 (E_RNA) where: Base-Base interactions energy: -149.192 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.203 local terms energy: -75.056114 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -17.692 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -238.063918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.063918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.426005 (E_RNA) where: Base-Base interactions energy: -154.740 where: short stacking energy: -68.155 Base-Backbone interact. energy: -0.524 local terms energy: -84.472781 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -20.787 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -217.942313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.942313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.016275 (E_RNA) where: Base-Base interactions energy: -138.039 where: short stacking energy: -52.049 Base-Backbone interact. energy: -1.812 local terms energy: -78.164933 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -12.970 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -208.763517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.763517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.456370 (E_RNA) where: Base-Base interactions energy: -138.977 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.374 local terms energy: -70.105130 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -17.975 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: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -197.577324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.577324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.801886 (E_RNA) where: Base-Base interactions energy: -122.624 where: short stacking energy: -49.606 Base-Backbone interact. energy: -0.608 local terms energy: -74.569851 where: bonds (distance) C4'-P energy: -13.714 bonds (distance) P-C4' energy: -11.100 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -18.036 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 126 Temperature: 1.221429 Total energy: -166.716291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.716291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.647305 (E_RNA) where: Base-Base interactions energy: -114.383 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.275 local terms energy: -61.302283 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -12.592 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -13.661 Dist. restrs. and SS energy: 7.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -159.982895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.982895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.651164 (E_RNA) where: Base-Base interactions energy: -103.342 where: short stacking energy: -40.919 Base-Backbone interact. energy: -0.295 local terms energy: -62.172644 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -7.931 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -144.680058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.680058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.630092 (E_RNA) where: Base-Base interactions energy: -96.793 where: short stacking energy: -36.797 Base-Backbone interact. energy: -0.133 local terms energy: -51.704119 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 3.950 (S_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: 127 Temperature: 0.900000 Total energy: -230.266256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.266256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.606488 (E_RNA) where: Base-Base interactions energy: -149.009 where: short stacking energy: -62.559 Base-Backbone interact. energy: -0.152 local terms energy: -81.445808 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -221.020656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.020656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.239438 (E_RNA) where: Base-Base interactions energy: -149.133 where: short stacking energy: -60.865 Base-Backbone interact. energy: -1.286 local terms energy: -70.820381 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -15.242 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -15.067 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: 5 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -213.516330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.516330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.979849 (E_RNA) where: Base-Base interactions energy: -140.321 where: short stacking energy: -59.293 Base-Backbone interact. energy: -0.234 local terms energy: -73.425118 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -16.229 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: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -204.053352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.053352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.023032 (E_RNA) where: Base-Base interactions energy: -138.349 where: short stacking energy: -60.541 Base-Backbone interact. energy: 0.302 local terms energy: -66.975763 where: bonds (distance) C4'-P energy: -8.049 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.970 (S_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: 127 Temperature: 1.157143 Total energy: -200.019512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.019512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.266540 (E_RNA) where: Base-Base interactions energy: -135.269 where: short stacking energy: -45.642 Base-Backbone interact. energy: -0.452 local terms energy: -64.546101 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -9.559 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -173.969428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.969428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.304137 (E_RNA) where: Base-Base interactions energy: -115.571 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.386 local terms energy: -61.347131 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -9.005 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 3.335 (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: 6 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -160.715096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.715096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.413240 (E_RNA) where: Base-Base interactions energy: -111.030 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.413 local terms energy: -57.878766 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -8.620 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -16.058 Dist. restrs. and SS energy: 6.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -150.983018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.983018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.735795 (E_RNA) where: Base-Base interactions energy: -97.200 where: short stacking energy: -41.181 Base-Backbone interact. energy: -0.094 local terms energy: -61.441749 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -9.235 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 7.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -224.621258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.621258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.148046 (E_RNA) where: Base-Base interactions energy: -155.335 where: short stacking energy: -60.052 Base-Backbone interact. energy: -1.017 local terms energy: -69.345328 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -12.010 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -13.444 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -233.802464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.802464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.040319 (E_RNA) where: Base-Base interactions energy: -153.023 where: short stacking energy: -70.669 Base-Backbone interact. energy: 1.158 local terms energy: -82.174480 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -225.295499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.295499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.551368 (E_RNA) where: Base-Base interactions energy: -147.253 where: short stacking energy: -65.146 Base-Backbone interact. energy: -0.290 local terms energy: -79.678024 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -202.889464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.889464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.119947 (E_RNA) where: Base-Base interactions energy: -133.671 where: short stacking energy: -57.338 Base-Backbone interact. energy: 1.420 local terms energy: -70.869099 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -13.366 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: 8 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -200.545244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.545244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.552106 (E_RNA) where: Base-Base interactions energy: -140.323 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.241 local terms energy: -60.987651 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -14.751 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -177.999230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.999230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.810142 (E_RNA) where: Base-Base interactions energy: -109.713 where: short stacking energy: -41.891 Base-Backbone interact. energy: 0.346 local terms energy: -71.443189 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -13.630 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -182.787500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.787500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.107050 (E_RNA) where: Base-Base interactions energy: -124.788 where: short stacking energy: -56.338 Base-Backbone interact. energy: 0.127 local terms energy: -59.445445 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -8.769 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 1.320 (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: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -153.172020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.172020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.661839 (E_RNA) where: Base-Base interactions energy: -104.502 where: short stacking energy: -33.436 Base-Backbone interact. energy: -0.175 local terms energy: -50.596213 where: bonds (distance) C4'-P energy: -11.542 bonds (distance) P-C4' energy: -14.229 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -2.007 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -217.927366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.927366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.059242 (E_RNA) where: Base-Base interactions energy: -144.732 where: short stacking energy: -52.555 Base-Backbone interact. energy: -0.814 local terms energy: -73.458918 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -14.288 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -229.847794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.847794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.226051 (E_RNA) where: Base-Base interactions energy: -153.678 where: short stacking energy: -67.307 Base-Backbone interact. energy: -0.720 local terms energy: -75.916694 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -221.341195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.341195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.712682 (E_RNA) where: Base-Base interactions energy: -152.541 where: short stacking energy: -61.709 Base-Backbone interact. energy: 0.013 local terms energy: -71.132791 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -9.856 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -209.967461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.967461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.128876 (E_RNA) where: Base-Base interactions energy: -137.620 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.536 local terms energy: -71.973509 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -185.508787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.508787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.473029 (E_RNA) where: Base-Base interactions energy: -116.280 where: short stacking energy: -41.046 Base-Backbone interact. energy: -0.282 local terms energy: -69.910650 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -11.430 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -192.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.656364 (E_RNA) where: Base-Base interactions energy: -125.926 where: short stacking energy: -46.194 Base-Backbone interact. energy: -0.210 local terms energy: -67.544275 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -168.133890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.133890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.847145 (E_RNA) where: Base-Base interactions energy: -105.092 where: short stacking energy: -35.697 Base-Backbone interact. energy: -0.656 local terms energy: -65.099604 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -13.773 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -152.598369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.598369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.450464 (E_RNA) where: Base-Base interactions energy: -97.150 where: short stacking energy: -32.484 Base-Backbone interact. energy: -0.437 local terms energy: -57.863366 where: bonds (distance) C4'-P energy: -9.263 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -11.861 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -245.764647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.764647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.155967 (E_RNA) where: Base-Base interactions energy: -164.927 where: short stacking energy: -73.640 Base-Backbone interact. energy: -0.128 local terms energy: -81.101107 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -12.153 flat angles C4'-P-C4' energy: -17.395 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -21.291 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: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -214.943177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.943177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.331184 (E_RNA) where: Base-Base interactions energy: -141.444 where: short stacking energy: -47.579 Base-Backbone interact. energy: 0.364 local terms energy: -75.599136 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -15.042 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -220.295317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.295317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.566851 (E_RNA) where: Base-Base interactions energy: -146.718 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.465 local terms energy: -73.383876 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -13.378 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -18.015 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: 4 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -199.546530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.546530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.866861 (E_RNA) where: Base-Base interactions energy: -125.338 where: short stacking energy: -47.810 Base-Backbone interact. energy: -0.249 local terms energy: -74.915551 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -186.321959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.321959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.851897 (E_RNA) where: Base-Base interactions energy: -125.838 where: short stacking energy: -42.364 Base-Backbone interact. energy: -0.661 local terms energy: -60.353673 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -172.026250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.026250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.557820 (E_RNA) where: Base-Base interactions energy: -124.937 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.301 local terms energy: -47.452489 where: bonds (distance) C4'-P energy: -10.306 bonds (distance) P-C4' energy: -10.048 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -3.849 tors. eta vs tors. theta energy: -11.435 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -169.696248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.696248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.121436 (E_RNA) where: Base-Base interactions energy: -114.871 where: short stacking energy: -37.777 Base-Backbone interact. energy: -0.486 local terms energy: -56.764381 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -2.405 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 2.425 (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: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -155.006839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.006839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.905773 (E_RNA) where: Base-Base interactions energy: -114.292 where: short stacking energy: -48.118 Base-Backbone interact. energy: -0.103 local terms energy: -46.310256 where: bonds (distance) C4'-P energy: -8.867 bonds (distance) P-C4' energy: -8.489 flat angles C4'-P-C4' energy: -12.926 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 3.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -237.299771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.299771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.562400 (E_RNA) where: Base-Base interactions energy: -150.580 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.195 local terms energy: -87.412499 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -19.089 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -225.899283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.899283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.018254 (E_RNA) where: Base-Base interactions energy: -152.206 where: short stacking energy: -63.332 Base-Backbone interact. energy: 1.128 local terms energy: -74.940571 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -18.007 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: 1 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -211.486146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.486146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.676104 (E_RNA) where: Base-Base interactions energy: -144.954 where: short stacking energy: -57.940 Base-Backbone interact. energy: -1.080 local terms energy: -67.928610 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -7.756 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -197.133731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.133731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.403343 (E_RNA) where: Base-Base interactions energy: -124.382 where: short stacking energy: -47.613 Base-Backbone interact. energy: -1.180 local terms energy: -71.841998 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -185.666511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.666511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.279081 (E_RNA) where: Base-Base interactions energy: -122.299 where: short stacking energy: -47.422 Base-Backbone interact. energy: -0.322 local terms energy: -65.778394 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -10.790 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -182.988172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.988172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.425813 (E_RNA) where: Base-Base interactions energy: -127.995 where: short stacking energy: -50.513 Base-Backbone interact. energy: -0.152 local terms energy: -55.915865 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -9.491 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -11.444 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -137.988223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.988223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.230854 (E_RNA) where: Base-Base interactions energy: -88.026 where: short stacking energy: -28.542 Base-Backbone interact. energy: -0.128 local terms energy: -52.076336 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -6.017 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: -5.839 Dist. restrs. and SS energy: 2.243 (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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -167.546031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.546031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.053127 (E_RNA) where: Base-Base interactions energy: -103.005 where: short stacking energy: -38.630 Base-Backbone interact. energy: -0.290 local terms energy: -66.758029 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -11.972 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 2.507 (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: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -227.514466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.514466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.571876 (E_RNA) where: Base-Base interactions energy: -142.136 where: short stacking energy: -56.973 Base-Backbone interact. energy: -0.497 local terms energy: -84.938762 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -16.887 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: 5 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -226.451569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.451569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.954929 (E_RNA) where: Base-Base interactions energy: -147.608 where: short stacking energy: -63.671 Base-Backbone interact. energy: -0.293 local terms energy: -80.638501 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -206.084648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.084648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.192746 (E_RNA) where: Base-Base interactions energy: -135.663 where: short stacking energy: -54.641 Base-Backbone interact. energy: -0.744 local terms energy: -71.770363 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.985 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -175.252791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.252791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.365802 (E_RNA) where: Base-Base interactions energy: -113.335 where: short stacking energy: -36.979 Base-Backbone interact. energy: 2.940 local terms energy: -67.970878 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -16.569 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -8.615 Dist. restrs. and SS energy: 3.113 (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: 4 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -216.580779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.580779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.834003 (E_RNA) where: Base-Base interactions energy: -142.787 where: short stacking energy: -62.506 Base-Backbone interact. energy: -0.319 local terms energy: -74.989890 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -188.403462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.403462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.784454 (E_RNA) where: Base-Base interactions energy: -125.580 where: short stacking energy: -43.408 Base-Backbone interact. energy: 0.957 local terms energy: -64.188757 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -5.112 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -186.628225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.628225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.047424 (E_RNA) where: Base-Base interactions energy: -114.672 where: short stacking energy: -43.480 Base-Backbone interact. energy: -0.222 local terms energy: -73.613337 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -15.047 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -9.950 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -154.778402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.778402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.984361 (E_RNA) where: Base-Base interactions energy: -108.245 where: short stacking energy: -39.091 Base-Backbone interact. energy: 1.784 local terms energy: -49.523311 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -2.069 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -224.072255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.072255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.210571 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -62.603 Base-Backbone interact. energy: 0.075 local terms energy: -77.119640 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -17.381 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: 5 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -214.023837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.023837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.803677 (E_RNA) where: Base-Base interactions energy: -140.165 where: short stacking energy: -63.279 Base-Backbone interact. energy: -0.199 local terms energy: -76.044332 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -203.112605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.112605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.400019 (E_RNA) where: Base-Base interactions energy: -136.385 where: short stacking energy: -50.978 Base-Backbone interact. energy: 0.531 local terms energy: -67.605672 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -10.279 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -200.592851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.592851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.156686 (E_RNA) where: Base-Base interactions energy: -142.051 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.210 local terms energy: -59.012648 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -7.868 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -13.159 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -176.674822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.674822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.902908 (E_RNA) where: Base-Base interactions energy: -120.620 where: short stacking energy: -45.158 Base-Backbone interact. energy: 3.296 local terms energy: -60.908816 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -8.192 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -9.064 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -183.686346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.686346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.919828 (E_RNA) where: Base-Base interactions energy: -122.415 where: short stacking energy: -49.154 Base-Backbone interact. energy: -0.298 local terms energy: -61.234277 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -10.891 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -169.073313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.073313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.314485 (E_RNA) where: Base-Base interactions energy: -116.446 where: short stacking energy: -38.003 Base-Backbone interact. energy: -0.212 local terms energy: -56.117462 where: bonds (distance) C4'-P energy: -11.155 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -8.237 flat angles P-C4'-P energy: -9.825 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.460 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -157.180327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.180327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.311426 (E_RNA) where: Base-Base interactions energy: -99.777 where: short stacking energy: -37.329 Base-Backbone interact. energy: -0.443 local terms energy: -58.091280 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -3.816 tors. eta vs tors. theta energy: -3.068 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -235.912746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.912746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.451646 (E_RNA) where: Base-Base interactions energy: -156.817 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.425 local terms energy: -79.209549 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -20.663 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: 2, replica: 5 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -216.998974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.998974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.998974 (E_RNA) where: Base-Base interactions energy: -141.082 where: short stacking energy: -59.194 Base-Backbone interact. energy: -0.009 local terms energy: -77.061509 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -14.273 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -208.800933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.800933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.976510 (E_RNA) where: Base-Base interactions energy: -139.249 where: short stacking energy: -60.315 Base-Backbone interact. energy: -0.262 local terms energy: -70.551984 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -14.658 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -19.408 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -191.995474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.995474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.693343 (E_RNA) where: Base-Base interactions energy: -122.348 where: short stacking energy: -47.009 Base-Backbone interact. energy: -0.783 local terms energy: -69.562261 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -12.974 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -188.610879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.610879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.158182 (E_RNA) where: Base-Base interactions energy: -128.914 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.080 local terms energy: -62.457417 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -12.018 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 2.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -176.713422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.713422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.517339 (E_RNA) where: Base-Base interactions energy: -116.170 where: short stacking energy: -54.879 Base-Backbone interact. energy: -0.066 local terms energy: -64.281010 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 3.804 (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: 2 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -152.236233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.236233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.063815 (E_RNA) where: Base-Base interactions energy: -95.837 where: short stacking energy: -43.225 Base-Backbone interact. energy: 0.066 local terms energy: -61.292824 where: bonds (distance) C4'-P energy: -9.918 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.142 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -11.607 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: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -141.377631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.377631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.306339 (E_RNA) where: Base-Base interactions energy: -99.025 where: short stacking energy: -36.726 Base-Backbone interact. energy: -0.410 local terms energy: -51.871989 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -10.434 flat angles C4'-P-C4' energy: -12.977 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -8.483 Dist. restrs. and SS energy: 9.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -231.847537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.847537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.847537 (E_RNA) where: Base-Base interactions energy: -149.423 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.893 local terms energy: -81.531640 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -17.164 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -230.469686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.469686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.524365 (E_RNA) where: Base-Base interactions energy: -150.583 where: short stacking energy: -69.472 Base-Backbone interact. energy: -0.026 local terms energy: -81.394453 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -204.409688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.409688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.037081 (E_RNA) where: Base-Base interactions energy: -139.902 where: short stacking energy: -60.960 Base-Backbone interact. energy: -0.251 local terms energy: -66.157765 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -6.899 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -17.696 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -193.737171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.737171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.930666 (E_RNA) where: Base-Base interactions energy: -125.187 where: short stacking energy: -50.185 Base-Backbone interact. energy: 3.607 local terms energy: -72.350784 where: bonds (distance) C4'-P energy: -13.566 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -200.622654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.622654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.972240 (E_RNA) where: Base-Base interactions energy: -128.728 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.030 local terms energy: -72.351475 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -7.449 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -174.169613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.169613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.053588 (E_RNA) where: Base-Base interactions energy: -105.098 where: short stacking energy: -33.256 Base-Backbone interact. energy: -0.551 local terms energy: -70.404303 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -8.494 Dist. restrs. and SS energy: 1.884 (S_DIST_RNA) chem. 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: 1.285714 Total energy: -170.914941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.914941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.769931 (E_RNA) where: Base-Base interactions energy: -114.556 where: short stacking energy: -56.038 Base-Backbone interact. energy: -0.067 local terms energy: -61.449028 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -15.130 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -108.854435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.854435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.863876 (E_RNA) where: Base-Base interactions energy: -66.583 where: short stacking energy: -18.544 Base-Backbone interact. energy: -0.799 local terms energy: -52.481314 where: bonds (distance) C4'-P energy: -14.085 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -5.788 tors. eta vs tors. theta energy: -4.233 Dist. restrs. and SS energy: 11.009 (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: 136 Temperature: 0.900000 Total energy: -222.713543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.713543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.738715 (E_RNA) where: Base-Base interactions energy: -148.608 where: short stacking energy: -64.797 Base-Backbone interact. energy: -0.640 local terms energy: -73.901960 where: bonds (distance) C4'-P energy: -11.569 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -233.898794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.898794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.182677 (E_RNA) where: Base-Base interactions energy: -148.675 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.235 local terms energy: -85.624338 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -209.295937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.295937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.630807 (E_RNA) where: Base-Base interactions energy: -138.646 where: short stacking energy: -51.367 Base-Backbone interact. energy: -0.609 local terms energy: -70.375096 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -196.176038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.176038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.595223 (E_RNA) where: Base-Base interactions energy: -129.271 where: short stacking energy: -60.408 Base-Backbone interact. energy: -0.272 local terms energy: -70.088868 where: bonds (distance) C4'-P energy: -13.359 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -15.503 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -185.564801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.564801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.581637 (E_RNA) where: Base-Base interactions energy: -125.939 where: short stacking energy: -43.676 Base-Backbone interact. energy: -0.758 local terms energy: -60.884167 where: bonds (distance) C4'-P energy: -8.105 bonds (distance) P-C4' energy: -11.640 flat angles C4'-P-C4' energy: -14.102 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 2.017 (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: 7 ===================================== Write number: 136 Temperature: 1.221429 Total energy: -189.453612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.453612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.917917 (E_RNA) where: Base-Base interactions energy: -120.723 where: short stacking energy: -45.247 Base-Backbone interact. energy: -0.336 local terms energy: -68.859351 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -13.622 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: 6 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -114.572291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.572291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.660392 (E_RNA) where: Base-Base interactions energy: -66.408 where: short stacking energy: -24.477 Base-Backbone interact. energy: 1.265 local terms energy: -60.410458 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.893 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -165.861899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.861899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.530581 (E_RNA) where: Base-Base interactions energy: -116.998 where: short stacking energy: -43.118 Base-Backbone interact. energy: -0.127 local terms energy: -51.000781 where: bonds (distance) C4'-P energy: -11.103 bonds (distance) P-C4' energy: -13.107 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -222.280044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.280044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.542156 (E_RNA) where: Base-Base interactions energy: -144.721 where: short stacking energy: -62.082 Base-Backbone interact. energy: -0.191 local terms energy: -78.269861 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -228.228208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.228208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.357513 (E_RNA) where: Base-Base interactions energy: -144.629 where: short stacking energy: -61.285 Base-Backbone interact. energy: -0.033 local terms energy: -85.005468 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -21.317 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -206.731014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.731014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.043529 (E_RNA) where: Base-Base interactions energy: -138.262 where: short stacking energy: -57.495 Base-Backbone interact. energy: -0.712 local terms energy: -68.069841 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -191.082318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.082318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.585973 (E_RNA) where: Base-Base interactions energy: -130.089 where: short stacking energy: -48.107 Base-Backbone interact. energy: 0.656 local terms energy: -64.740034 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: 0.262 tors. eta vs tors. theta energy: -14.696 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -194.303772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.303772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.640586 (E_RNA) where: Base-Base interactions energy: -125.425 where: short stacking energy: -55.046 Base-Backbone interact. energy: -0.351 local terms energy: -71.551882 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.227 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -183.313407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.313407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.938267 (E_RNA) where: Base-Base interactions energy: -121.701 where: short stacking energy: -35.513 Base-Backbone interact. energy: -0.326 local terms energy: -63.233481 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -140.196657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.196657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.218294 (E_RNA) where: Base-Base interactions energy: -81.280 where: short stacking energy: -37.024 Base-Backbone interact. energy: -0.500 local terms energy: -63.437839 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 5.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -169.642820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.642820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.463042 (E_RNA) where: Base-Base interactions energy: -111.110 where: short stacking energy: -43.387 Base-Backbone interact. energy: -0.139 local terms energy: -60.421232 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -12.876 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -10.271 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -226.706973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.706973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.002953 (E_RNA) where: Base-Base interactions energy: -152.605 where: short stacking energy: -68.527 Base-Backbone interact. energy: 0.511 local terms energy: -76.632946 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -16.077 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -214.898924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.898924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.753965 (E_RNA) where: Base-Base interactions energy: -136.346 where: short stacking energy: -52.627 Base-Backbone interact. energy: -0.167 local terms energy: -80.156030 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -206.271183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.271183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.663507 (E_RNA) where: Base-Base interactions energy: -132.289 where: short stacking energy: -51.411 Base-Backbone interact. energy: -0.624 local terms energy: -73.750408 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -15.426 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -186.071818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.071818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.563808 (E_RNA) where: Base-Base interactions energy: -113.870 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.322 local terms energy: -76.815096 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -14.148 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -186.211029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.211029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.473518 (E_RNA) where: Base-Base interactions energy: -120.611 where: short stacking energy: -59.400 Base-Backbone interact. energy: -0.075 local terms energy: -67.280373 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -185.466833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.466833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.897366 (E_RNA) where: Base-Base interactions energy: -123.002 where: short stacking energy: -43.161 Base-Backbone interact. energy: -0.102 local terms energy: -63.793808 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -5.255 tors. eta vs tors. theta energy: -15.610 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -181.691402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.691402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.354922 (E_RNA) where: Base-Base interactions energy: -123.212 where: short stacking energy: -53.417 Base-Backbone interact. energy: -0.274 local terms energy: -58.869414 where: bonds (distance) C4'-P energy: -9.123 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -6.080 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -136.545128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.545128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.987431 (E_RNA) where: Base-Base interactions energy: -94.595 where: short stacking energy: -30.645 Base-Backbone interact. energy: 0.320 local terms energy: -48.712166 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -6.084 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -6.219 Dist. restrs. and SS energy: 6.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -231.996990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.996990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.421316 (E_RNA) where: Base-Base interactions energy: -150.952 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.263 local terms energy: -82.017532 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -219.917644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.917644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.241899 (E_RNA) where: Base-Base interactions energy: -141.391 where: short stacking energy: -59.057 Base-Backbone interact. energy: -0.402 local terms energy: -78.448578 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -214.825566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.825566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.538185 (E_RNA) where: Base-Base interactions energy: -141.965 where: short stacking energy: -59.844 Base-Backbone interact. energy: -0.392 local terms energy: -73.335672 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -18.095 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -16.318 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -190.044038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.044038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.022885 (E_RNA) where: Base-Base interactions energy: -123.439 where: short stacking energy: -53.433 Base-Backbone interact. energy: -0.283 local terms energy: -74.551956 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -14.704 Dist. restrs. and SS energy: 5.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.252 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 139 Temperature: 1.157143 Total energy: -188.604943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.604943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.789278 (E_RNA) where: Base-Base interactions energy: -131.172 where: short stacking energy: -49.450 Base-Backbone interact. energy: -0.307 local terms energy: -61.945868 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -8.519 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 4.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -187.939413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.939413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.179135 (E_RNA) where: Base-Base interactions energy: -128.785 where: short stacking energy: -50.730 Base-Backbone interact. energy: -0.459 local terms energy: -60.788113 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.285714 Total energy: -176.834775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.834775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.396156 (E_RNA) where: Base-Base interactions energy: -127.223 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.399 local terms energy: -49.774386 where: bonds (distance) C4'-P energy: -12.029 bonds (distance) P-C4' energy: -8.054 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -5.025 tors. eta vs tors. theta energy: -8.160 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -123.453298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.453298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.105056 (E_RNA) where: Base-Base interactions energy: -75.116 where: short stacking energy: -22.716 Base-Backbone interact. energy: -0.308 local terms energy: -50.681415 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -10.200 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -216.282256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.282256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.573236 (E_RNA) where: Base-Base interactions energy: -140.654 where: short stacking energy: -62.141 Base-Backbone interact. energy: -0.453 local terms energy: -75.487038 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -8.291 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -231.260191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.260191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.925493 (E_RNA) where: Base-Base interactions energy: -156.399 where: short stacking energy: -67.480 Base-Backbone interact. energy: -0.123 local terms energy: -75.810957 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -18.572 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -209.580889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.580889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.845836 (E_RNA) where: Base-Base interactions energy: -135.090 where: short stacking energy: -56.657 Base-Backbone interact. energy: -0.099 local terms energy: -74.656658 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -192.056819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.056819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.281326 (E_RNA) where: Base-Base interactions energy: -118.191 where: short stacking energy: -44.519 Base-Backbone interact. energy: -0.401 local terms energy: -75.195504 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -176.660039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.660039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.003582 (E_RNA) where: Base-Base interactions energy: -125.242 where: short stacking energy: -46.457 Base-Backbone interact. energy: -0.364 local terms energy: -57.366652 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -10.701 Dist. restrs. and SS energy: 5.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -187.253853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.253853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.688273 (E_RNA) where: Base-Base interactions energy: -121.421 where: short stacking energy: -46.555 Base-Backbone interact. energy: -0.211 local terms energy: -66.382614 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -153.240225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.240225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.463738 (E_RNA) where: Base-Base interactions energy: -100.965 where: short stacking energy: -35.944 Base-Backbone interact. energy: -0.192 local terms energy: -54.914379 where: bonds (distance) C4'-P energy: -9.602 bonds (distance) P-C4' energy: -12.085 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -8.928 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -172.097585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.097585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.476516 (E_RNA) where: Base-Base interactions energy: -111.861 where: short stacking energy: -41.368 Base-Backbone interact. energy: -0.311 local terms energy: -60.850378 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -12.470 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -222.305408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.305408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.448166 (E_RNA) where: Base-Base interactions energy: -147.250 where: short stacking energy: -60.814 Base-Backbone interact. energy: -0.540 local terms energy: -74.657714 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -15.534 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: 4 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -226.908361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.908361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.477688 (E_RNA) where: Base-Base interactions energy: -148.012 where: short stacking energy: -71.513 Base-Backbone interact. energy: -0.296 local terms energy: -79.169825 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -17.621 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.028571 Total energy: -202.427002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.427002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.451789 (E_RNA) where: Base-Base interactions energy: -133.432 where: short stacking energy: -51.536 Base-Backbone interact. energy: -0.515 local terms energy: -69.504756 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -185.038755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.038755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.209701 (E_RNA) where: Base-Base interactions energy: -120.117 where: short stacking energy: -49.547 Base-Backbone interact. energy: -0.077 local terms energy: -70.016011 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -15.141 Dist. restrs. and SS energy: 5.171 (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: 141 Temperature: 1.157143 Total energy: -196.088040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.644208 (E_RNA) where: Base-Base interactions energy: -122.189 where: short stacking energy: -59.167 Base-Backbone interact. energy: -0.332 local terms energy: -76.214160 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -18.926 Dist. restrs. and SS energy: 2.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -184.975398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.975398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.470224 (E_RNA) where: Base-Base interactions energy: -122.919 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.694 local terms energy: -64.214061 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -17.635 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: -10.394 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -147.499617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.499617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.112865 (E_RNA) where: Base-Base interactions energy: -90.864 where: short stacking energy: -28.233 Base-Backbone interact. energy: -0.266 local terms energy: -58.293430 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -4.305 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -158.657605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.657605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.402224 (E_RNA) where: Base-Base interactions energy: -106.677 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.505 local terms energy: -53.220739 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -9.747 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -8.695 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -230.365557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.365557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.562092 (E_RNA) where: Base-Base interactions energy: -147.824 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.341 local terms energy: -84.293809 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -21.036 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.897 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -214.905427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.905427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.570752 (E_RNA) where: Base-Base interactions energy: -136.023 where: short stacking energy: -51.086 Base-Backbone interact. energy: -0.447 local terms energy: -80.431769 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -192.428111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.428111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.580165 (E_RNA) where: Base-Base interactions energy: -134.435 where: short stacking energy: -58.011 Base-Backbone interact. energy: -0.303 local terms energy: -62.842282 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -9.893 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -13.236 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -204.912821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.912821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.694053 (E_RNA) where: Base-Base interactions energy: -138.482 where: short stacking energy: -56.395 Base-Backbone interact. energy: 0.288 local terms energy: -67.499879 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -11.813 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -10.069 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: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -185.148814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.148814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.867624 (E_RNA) where: Base-Base interactions energy: -120.720 where: short stacking energy: -44.656 Base-Backbone interact. energy: -0.043 local terms energy: -66.443421 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -180.195468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.195468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.729176 (E_RNA) where: Base-Base interactions energy: -115.600 where: short stacking energy: -42.239 Base-Backbone interact. energy: -0.493 local terms energy: -66.266079 where: bonds (distance) C4'-P energy: -9.327 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -152.122288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.122288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.951364 (E_RNA) where: Base-Base interactions energy: -104.950 where: short stacking energy: -36.531 Base-Backbone interact. energy: 0.132 local terms energy: -50.380240 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -6.963 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -154.071986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.071986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.413727 (E_RNA) where: Base-Base interactions energy: -98.676 where: short stacking energy: -32.002 Base-Backbone interact. energy: -0.812 local terms energy: -57.954781 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -8.422 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 2.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -228.847289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.847289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.093412 (E_RNA) where: Base-Base interactions energy: -147.152 where: short stacking energy: -66.010 Base-Backbone interact. energy: 1.078 local terms energy: -83.038966 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -204.511918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.511918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.001058 (E_RNA) where: Base-Base interactions energy: -136.954 where: short stacking energy: -63.512 Base-Backbone interact. energy: 1.023 local terms energy: -73.069769 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 4.489 (S_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: 143 Temperature: 1.028571 Total energy: -213.375074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.375074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.903679 (E_RNA) where: Base-Base interactions energy: -142.387 where: short stacking energy: -59.656 Base-Backbone interact. energy: -0.381 local terms energy: -71.135312 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -15.210 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -200.690924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.690924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.972633 (E_RNA) where: Base-Base interactions energy: -135.815 where: short stacking energy: -52.774 Base-Backbone interact. energy: -0.489 local terms energy: -64.669085 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -8.378 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -12.810 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -211.542073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.542073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.898737 (E_RNA) where: Base-Base interactions energy: -145.334 where: short stacking energy: -61.013 Base-Backbone interact. energy: 0.997 local terms energy: -68.294070 where: bonds (distance) C4'-P energy: -12.640 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -14.237 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -174.091652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.091652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.325729 (E_RNA) where: Base-Base interactions energy: -116.592 where: short stacking energy: -43.426 Base-Backbone interact. energy: 0.068 local terms energy: -58.144088 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -11.130 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -143.915487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.915487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.085651 (E_RNA) where: Base-Base interactions energy: -105.181 where: short stacking energy: -41.517 Base-Backbone interact. energy: -0.428 local terms energy: -40.477510 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -5.382 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -2.449 Dist. restrs. and SS energy: 2.170 (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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -151.289544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.289544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.807363 (E_RNA) where: Base-Base interactions energy: -95.555 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.183 local terms energy: -60.205545 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -239.561856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.561856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.623140 (E_RNA) where: Base-Base interactions energy: -152.984 where: short stacking energy: -68.588 Base-Backbone interact. energy: 0.490 local terms energy: -88.128921 where: bonds (distance) C4'-P energy: -16.047 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -21.547 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -196.531174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.531174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.387175 (E_RNA) where: Base-Base interactions energy: -131.143 where: short stacking energy: -55.420 Base-Backbone interact. energy: -0.341 local terms energy: -71.903348 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -211.781307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.781307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.025419 (E_RNA) where: Base-Base interactions energy: -142.610 where: short stacking energy: -56.214 Base-Backbone interact. energy: -0.160 local terms energy: -69.255204 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.130 flat angles P-C4'-P energy: -5.045 tors. eta vs tors. theta energy: -11.067 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -211.935532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.935532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.944720 (E_RNA) where: Base-Base interactions energy: -143.963 where: short stacking energy: -54.900 Base-Backbone interact. energy: -0.324 local terms energy: -67.832616 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -9.478 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -191.004206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.004206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.417010 (E_RNA) where: Base-Base interactions energy: -128.009 where: short stacking energy: -51.010 Base-Backbone interact. energy: 0.272 local terms energy: -64.680275 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -10.439 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -182.295990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.295990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.105851 (E_RNA) where: Base-Base interactions energy: -114.294 where: short stacking energy: -39.869 Base-Backbone interact. energy: -0.363 local terms energy: -68.448561 where: bonds (distance) C4'-P energy: -15.957 bonds (distance) P-C4' energy: -17.729 flat angles C4'-P-C4' energy: -10.721 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -10.695 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -141.871911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.871911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.240041 (E_RNA) where: Base-Base interactions energy: -99.581 where: short stacking energy: -34.844 Base-Backbone interact. energy: -0.354 local terms energy: -46.855146 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -5.669 flat angles P-C4'-P energy: -2.211 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 4.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -134.145951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.145951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.954488 (E_RNA) where: Base-Base interactions energy: -98.198 where: short stacking energy: -39.573 Base-Backbone interact. energy: -0.822 local terms energy: -46.481027 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -10.861 flat angles P-C4'-P energy: -2.989 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 10.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -233.267896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.267896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.441199 (E_RNA) where: Base-Base interactions energy: -159.779 where: short stacking energy: -74.044 Base-Backbone interact. energy: -0.272 local terms energy: -73.821098 where: bonds (distance) C4'-P energy: -9.285 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -211.772866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.772866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.951307 (E_RNA) where: Base-Base interactions energy: -137.517 where: short stacking energy: -54.726 Base-Backbone interact. energy: -0.164 local terms energy: -74.290079 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -7.325 tors. eta vs tors. theta energy: -18.115 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -200.117892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.117892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.854242 (E_RNA) where: Base-Base interactions energy: -129.491 where: short stacking energy: -49.853 Base-Backbone interact. energy: -0.356 local terms energy: -75.007390 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -14.621 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: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -217.390260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.390260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.426119 (E_RNA) where: Base-Base interactions energy: -144.052 where: short stacking energy: -59.759 Base-Backbone interact. energy: 0.421 local terms energy: -73.794988 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -15.300 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: 3 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -186.468741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.468741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.912419 (E_RNA) where: Base-Base interactions energy: -132.622 where: short stacking energy: -52.411 Base-Backbone interact. energy: 0.123 local terms energy: -55.413770 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -12.505 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -7.925 Dist. restrs. and SS energy: 1.444 (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: 5 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -173.132227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.132227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.091859 (E_RNA) where: Base-Base interactions energy: -107.232 where: short stacking energy: -45.191 Base-Backbone interact. energy: -0.123 local terms energy: -68.736877 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 2.960 (S_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: 145 Temperature: 1.285714 Total energy: -173.756870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.756870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.334958 (E_RNA) where: Base-Base interactions energy: -106.750 where: short stacking energy: -36.509 Base-Backbone interact. energy: -0.630 local terms energy: -69.298460 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -13.616 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -144.018175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.018175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.149342 (E_RNA) where: Base-Base interactions energy: -107.916 where: short stacking energy: -35.525 Base-Backbone interact. energy: 1.083 local terms energy: -41.316570 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -9.568 flat angles C4'-P-C4' energy: -5.270 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -10.470 Dist. restrs. and SS energy: 4.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -224.902386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.902386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.508599 (E_RNA) where: Base-Base interactions energy: -144.445 where: short stacking energy: -61.920 Base-Backbone interact. energy: -0.459 local terms energy: -80.604818 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -19.316 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -230.009073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.009073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.177597 (E_RNA) where: Base-Base interactions energy: -146.882 where: short stacking energy: -66.204 Base-Backbone interact. energy: -0.286 local terms energy: -83.585508 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -20.691 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -205.657568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.657568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.988469 (E_RNA) where: Base-Base interactions energy: -132.149 where: short stacking energy: -47.621 Base-Backbone interact. energy: -0.541 local terms energy: -73.298644 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -12.941 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -195.677719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.677719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.481591 (E_RNA) where: Base-Base interactions energy: -128.827 where: short stacking energy: -54.751 Base-Backbone interact. energy: -0.294 local terms energy: -71.361126 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -15.644 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -184.768821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.768821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.800004 (E_RNA) where: Base-Base interactions energy: -124.517 where: short stacking energy: -49.289 Base-Backbone interact. energy: -1.213 local terms energy: -61.466448 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -9.590 tors. eta vs tors. theta energy: -7.387 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -182.185890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.185890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.434776 (E_RNA) where: Base-Base interactions energy: -116.857 where: short stacking energy: -46.981 Base-Backbone interact. energy: -0.260 local terms energy: -67.317749 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 2.249 (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: 7 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -155.784129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.784129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.181141 (E_RNA) where: Base-Base interactions energy: -102.055 where: short stacking energy: -39.968 Base-Backbone interact. energy: -0.513 local terms energy: -56.613475 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -149.430581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.430581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.144442 (E_RNA) where: Base-Base interactions energy: -107.415 where: short stacking energy: -32.994 Base-Backbone interact. energy: 0.138 local terms energy: -44.867619 where: bonds (distance) C4'-P energy: -2.446 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -8.418 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -223.830416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.830416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.544272 (E_RNA) where: Base-Base interactions energy: -145.706 where: short stacking energy: -59.252 Base-Backbone interact. energy: -0.437 local terms energy: -78.401551 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -7.530 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -235.005180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.005180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.427145 (E_RNA) where: Base-Base interactions energy: -147.135 where: short stacking energy: -64.270 Base-Backbone interact. energy: 0.214 local terms energy: -89.325347 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -18.620 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -206.374877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.374877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.434745 (E_RNA) where: Base-Base interactions energy: -139.045 where: short stacking energy: -54.555 Base-Backbone interact. energy: -0.418 local terms energy: -68.825181 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -14.470 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -202.765278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.765278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.632686 (E_RNA) where: Base-Base interactions energy: -135.168 where: short stacking energy: -53.988 Base-Backbone interact. energy: -0.280 local terms energy: -69.961987 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.777 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -186.573328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.573328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.524596 (E_RNA) where: Base-Base interactions energy: -121.266 where: short stacking energy: -49.310 Base-Backbone interact. energy: -0.107 local terms energy: -72.842336 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 6.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -192.224034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.224034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.796344 (E_RNA) where: Base-Base interactions energy: -119.026 where: short stacking energy: -56.058 Base-Backbone interact. energy: -0.336 local terms energy: -75.434014 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -15.530 Dist. restrs. and SS energy: 2.572 (S_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: 147 Temperature: 1.285714 Total energy: -153.638887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.638887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.128766 (E_RNA) where: Base-Base interactions energy: -106.937 where: short stacking energy: -34.761 Base-Backbone interact. energy: 2.608 local terms energy: -50.799496 where: bonds (distance) C4'-P energy: -7.155 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -13.184 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -8.487 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -125.639303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.639303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.201150 (E_RNA) where: Base-Base interactions energy: -92.872 where: short stacking energy: -36.794 Base-Backbone interact. energy: -1.060 local terms energy: -38.540711 where: bonds (distance) C4'-P energy: 0.215 bonds (distance) P-C4' energy: -14.408 flat angles C4'-P-C4' energy: -8.670 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 6.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -221.402247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.402247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.579746 (E_RNA) where: Base-Base interactions energy: -142.266 where: short stacking energy: -57.699 Base-Backbone interact. energy: -0.265 local terms energy: -79.086402 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -18.267 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -15.689 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -219.152500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.152500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.812033 (E_RNA) where: Base-Base interactions energy: -146.839 where: short stacking energy: -57.822 Base-Backbone interact. energy: 0.058 local terms energy: -73.030784 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -12.876 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: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -211.104795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.104795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.348630 (E_RNA) where: Base-Base interactions energy: -148.348 where: short stacking energy: -60.793 Base-Backbone interact. energy: -0.586 local terms energy: -62.803003 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -9.926 tors. eta vs tors. theta energy: -9.579 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -191.885660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.885660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.285862 (E_RNA) where: Base-Base interactions energy: -131.109 where: short stacking energy: -48.735 Base-Backbone interact. energy: -0.390 local terms energy: -60.787047 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -12.777 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -187.687838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.687838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.584374 (E_RNA) where: Base-Base interactions energy: -119.225 where: short stacking energy: -49.201 Base-Backbone interact. energy: 0.190 local terms energy: -71.548998 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -13.386 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -13.443 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -180.106945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.106945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.383456 (E_RNA) where: Base-Base interactions energy: -121.132 where: short stacking energy: -51.281 Base-Backbone interact. energy: -0.170 local terms energy: -61.080588 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -11.990 flat angles C4'-P-C4' energy: -10.339 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -180.026805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.026805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.881813 (E_RNA) where: Base-Base interactions energy: -118.495 where: short stacking energy: -42.604 Base-Backbone interact. energy: -0.241 local terms energy: -62.599620 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -10.313 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -143.885334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.885334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.426994 (E_RNA) where: Base-Base interactions energy: -97.749 where: short stacking energy: -35.860 Base-Backbone interact. energy: 1.410 local terms energy: -51.144925 where: bonds (distance) C4'-P energy: -8.166 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.057 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -238.862375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.862375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.914207 (E_RNA) where: Base-Base interactions energy: -155.466 where: short stacking energy: -65.408 Base-Backbone interact. energy: -0.470 local terms energy: -82.978384 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -13.022 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: 149 Temperature: 0.964286 Total energy: -214.070086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.070086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.198444 (E_RNA) where: Base-Base interactions energy: -147.021 where: short stacking energy: -63.403 Base-Backbone interact. energy: -0.407 local terms energy: -66.769986 where: bonds (distance) C4'-P energy: -9.499 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -14.072 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: 149 Temperature: 1.028571 Total energy: -221.034016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.034016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.056763 (E_RNA) where: Base-Base interactions energy: -148.543 where: short stacking energy: -59.239 Base-Backbone interact. energy: -0.084 local terms energy: -72.927036 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -196.255477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.255477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.599882 (E_RNA) where: Base-Base interactions energy: -130.112 where: short stacking energy: -55.257 Base-Backbone interact. energy: -0.397 local terms energy: -66.091012 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -12.440 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -188.121600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.121600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.917028 (E_RNA) where: Base-Base interactions energy: -130.834 where: short stacking energy: -50.580 Base-Backbone interact. energy: 0.165 local terms energy: -59.754814 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -11.257 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -167.500622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.500622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.627595 (E_RNA) where: Base-Base interactions energy: -106.770 where: short stacking energy: -37.592 Base-Backbone interact. energy: 1.213 local terms energy: -64.070302 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 2.127 (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: 2 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -151.949203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.949203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.596149 (E_RNA) where: Base-Base interactions energy: -98.227 where: short stacking energy: -35.717 Base-Backbone interact. energy: 0.199 local terms energy: -58.567490 where: bonds (distance) C4'-P energy: -10.395 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -12.656 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -147.264595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.264595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.517715 (E_RNA) where: Base-Base interactions energy: -98.170 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.149 local terms energy: -55.356214 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -9.506 flat angles C4'-P-C4' energy: -10.524 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -221.277598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.277598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.277598 (E_RNA) where: Base-Base interactions energy: -145.847 where: short stacking energy: -58.485 Base-Backbone interact. energy: -0.283 local terms energy: -75.147074 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -15.939 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: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -221.299342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.299342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.526624 (E_RNA) where: Base-Base interactions energy: -145.668 where: short stacking energy: -53.456 Base-Backbone interact. energy: -0.446 local terms energy: -75.412816 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -228.386169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.386169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.512611 (E_RNA) where: Base-Base interactions energy: -144.950 where: short stacking energy: -61.453 Base-Backbone interact. energy: 2.193 local terms energy: -86.951300 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -207.934715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.934715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.544523 (E_RNA) where: Base-Base interactions energy: -134.937 where: short stacking energy: -61.422 Base-Backbone interact. energy: 1.626 local terms energy: -75.233681 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -179.768024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.768024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.662838 (E_RNA) where: Base-Base interactions energy: -122.484 where: short stacking energy: -48.058 Base-Backbone interact. energy: -0.436 local terms energy: -57.742780 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -9.802 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -8.796 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -168.196101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.196101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.321508 (E_RNA) where: Base-Base interactions energy: -109.585 where: short stacking energy: -35.534 Base-Backbone interact. energy: -0.402 local terms energy: -60.333743 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -170.961238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.961238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.267150 (E_RNA) where: Base-Base interactions energy: -109.445 where: short stacking energy: -43.033 Base-Backbone interact. energy: 0.236 local terms energy: -64.058797 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -128.526412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.526412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.743268 (E_RNA) where: Base-Base interactions energy: -89.495 where: short stacking energy: -26.092 Base-Backbone interact. energy: -0.536 local terms energy: -41.712404 where: bonds (distance) C4'-P energy: -7.749 bonds (distance) P-C4' energy: -14.806 flat angles C4'-P-C4' energy: -5.310 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 3.217 (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: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -215.506787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.506787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.554027 (E_RNA) where: Base-Base interactions energy: -141.925 where: short stacking energy: -56.345 Base-Backbone interact. energy: -0.122 local terms energy: -73.507346 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -12.336 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: 151 Temperature: 0.964286 Total energy: -226.510241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.510241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.883273 (E_RNA) where: Base-Base interactions energy: -149.909 where: short stacking energy: -60.428 Base-Backbone interact. energy: -0.549 local terms energy: -76.425167 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -18.974 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: 151 Temperature: 1.028571 Total energy: -219.733006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.733006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.080095 (E_RNA) where: Base-Base interactions energy: -144.565 where: short stacking energy: -57.965 Base-Backbone interact. energy: 0.903 local terms energy: -76.777132 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -202.738934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.738934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.081901 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.284 local terms energy: -76.984916 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -15.165 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -201.477434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.477434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.919959 (E_RNA) where: Base-Base interactions energy: -142.877 where: short stacking energy: -56.019 Base-Backbone interact. energy: 0.134 local terms energy: -59.177063 where: bonds (distance) C4'-P energy: -9.475 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -12.579 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -170.690451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.690451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.376611 (E_RNA) where: Base-Base interactions energy: -118.597 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.095 local terms energy: -52.926256 where: bonds (distance) C4'-P energy: -10.440 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -161.683202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.683202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.626599 (E_RNA) where: Base-Base interactions energy: -104.813 where: short stacking energy: -33.067 Base-Backbone interact. energy: 1.449 local terms energy: -61.223381 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -12.790 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -10.716 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -115.807990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.807990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.059479 (E_RNA) where: Base-Base interactions energy: -79.905 where: short stacking energy: -35.863 Base-Backbone interact. energy: -0.171 local terms energy: -44.027830 where: bonds (distance) C4'-P energy: -13.265 bonds (distance) P-C4' energy: -6.707 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -224.979868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.979868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.168720 (E_RNA) where: Base-Base interactions energy: -150.166 where: short stacking energy: -61.434 Base-Backbone interact. energy: -0.258 local terms energy: -77.106129 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -218.402083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.402083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.552742 (E_RNA) where: Base-Base interactions energy: -138.868 where: short stacking energy: -58.108 Base-Backbone interact. energy: -0.144 local terms energy: -79.540367 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -195.885171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.885171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.120173 (E_RNA) where: Base-Base interactions energy: -128.328 where: short stacking energy: -46.906 Base-Backbone interact. energy: -0.041 local terms energy: -72.975771 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.225 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -222.853944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.853944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.939295 (E_RNA) where: Base-Base interactions energy: -146.003 where: short stacking energy: -61.534 Base-Backbone interact. energy: 0.587 local terms energy: -77.523128 where: bonds (distance) C4'-P energy: -19.692 bonds (distance) P-C4' energy: -9.459 flat angles C4'-P-C4' energy: -12.751 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -22.168 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -198.147576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.147576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.830748 (E_RNA) where: Base-Base interactions energy: -122.350 where: short stacking energy: -51.184 Base-Backbone interact. energy: 0.168 local terms energy: -76.648725 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -12.700 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -190.264183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.264183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.671059 (E_RNA) where: Base-Base interactions energy: -130.894 where: short stacking energy: -54.315 Base-Backbone interact. energy: 3.018 local terms energy: -63.520797 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -160.125212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.125212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.403651 (E_RNA) where: Base-Base interactions energy: -105.065 where: short stacking energy: -33.863 Base-Backbone interact. energy: -0.430 local terms energy: -58.113186 where: bonds (distance) C4'-P energy: -16.590 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -7.575 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -114.652163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.652163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.955523 (E_RNA) where: Base-Base interactions energy: -68.017 where: short stacking energy: -26.610 Base-Backbone interact. energy: -0.834 local terms energy: -55.104233 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -6.150 Dist. restrs. and SS energy: 9.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -221.501482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.501482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.511016 (E_RNA) where: Base-Base interactions energy: -154.023 where: short stacking energy: -65.049 Base-Backbone interact. energy: -0.447 local terms energy: -68.241569 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -13.380 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -209.430583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.430583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.764285 (E_RNA) where: Base-Base interactions energy: -140.118 where: short stacking energy: -53.495 Base-Backbone interact. energy: -0.030 local terms energy: -71.826931 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -14.369 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -210.113074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.113074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.918799 (E_RNA) where: Base-Base interactions energy: -139.175 where: short stacking energy: -57.522 Base-Backbone interact. energy: -0.414 local terms energy: -72.329272 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -16.735 flat angles P-C4'-P energy: -5.865 tors. eta vs tors. theta energy: -18.311 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.092857 Total energy: -211.764063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.764063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.830136 (E_RNA) where: Base-Base interactions energy: -137.240 where: short stacking energy: -57.145 Base-Backbone interact. energy: -0.043 local terms energy: -74.547975 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -16.252 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -191.269337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.269337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.486418 (E_RNA) where: Base-Base interactions energy: -122.862 where: short stacking energy: -52.442 Base-Backbone interact. energy: -0.199 local terms energy: -69.425902 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -15.312 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -8.405 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -180.860784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.860784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.669701 (E_RNA) where: Base-Base interactions energy: -115.896 where: short stacking energy: -44.524 Base-Backbone interact. energy: -0.735 local terms energy: -66.038782 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 1.809 (S_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: 153 Temperature: 1.285714 Total energy: -184.443664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.443664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.713140 (E_RNA) where: Base-Base interactions energy: -118.743 where: short stacking energy: -50.875 Base-Backbone interact. energy: 0.081 local terms energy: -67.402411 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -128.877954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.877954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.756933 (E_RNA) where: Base-Base interactions energy: -81.761 where: short stacking energy: -32.779 Base-Backbone interact. energy: -0.251 local terms energy: -53.668041 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.924 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -213.270239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.270239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.733234 (E_RNA) where: Base-Base interactions energy: -146.738 where: short stacking energy: -55.200 Base-Backbone interact. energy: -0.879 local terms energy: -66.579657 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -13.279 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -10.235 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -208.062420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.062420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.145369 (E_RNA) where: Base-Base interactions energy: -139.531 where: short stacking energy: -55.449 Base-Backbone interact. energy: -0.379 local terms energy: -71.509769 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.274 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -217.958625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.958625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.464592 (E_RNA) where: Base-Base interactions energy: -138.543 where: short stacking energy: -56.993 Base-Backbone interact. energy: 0.299 local terms energy: -80.220834 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -14.032 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: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -210.560911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.560911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.419042 (E_RNA) where: Base-Base interactions energy: -138.784 where: short stacking energy: -56.873 Base-Backbone interact. energy: -0.995 local terms energy: -71.639527 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -14.678 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: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -167.166602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.166602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.883254 (E_RNA) where: Base-Base interactions energy: -100.590 where: short stacking energy: -44.878 Base-Backbone interact. energy: -0.237 local terms energy: -68.124213 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -13.555 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -164.340474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.340474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.492907 (E_RNA) where: Base-Base interactions energy: -103.171 where: short stacking energy: -41.099 Base-Backbone interact. energy: -0.758 local terms energy: -63.563719 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -6.606 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -126.617371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.617371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.807418 (E_RNA) where: Base-Base interactions energy: -86.254 where: short stacking energy: -36.887 Base-Backbone interact. energy: -0.566 local terms energy: -45.223466 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -1.143 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 5.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -147.290137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.290137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.527147 (E_RNA) where: Base-Base interactions energy: -99.928 where: short stacking energy: -35.347 Base-Backbone interact. energy: -0.463 local terms energy: -49.135212 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -6.824 flat angles P-C4'-P energy: -3.011 tors. eta vs tors. theta energy: -10.656 Dist. restrs. and SS energy: 2.237 (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: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -208.286247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.286247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.926265 (E_RNA) where: Base-Base interactions energy: -141.532 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.588 local terms energy: -67.322657 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -8.272 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -220.230550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.230550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.617320 (E_RNA) where: Base-Base interactions energy: -139.433 where: short stacking energy: -57.542 Base-Backbone interact. energy: -0.346 local terms energy: -80.837548 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -17.598 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -198.390641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.390641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.475835 (E_RNA) where: Base-Base interactions energy: -127.301 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.170 local terms energy: -73.092986 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -214.930385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.930385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.133265 (E_RNA) where: Base-Base interactions energy: -143.504 where: short stacking energy: -60.547 Base-Backbone interact. energy: -0.442 local terms energy: -71.187164 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -13.340 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -207.074094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.074094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.900079 (E_RNA) where: Base-Base interactions energy: -132.230 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.304 local terms energy: -75.996106 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -12.955 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -154.570418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.570418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.427577 (E_RNA) where: Base-Base interactions energy: -102.905 where: short stacking energy: -42.799 Base-Backbone interact. energy: -0.284 local terms energy: -55.238750 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 3.857 (S_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: 155 Temperature: 1.285714 Total energy: -131.169726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.169726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.773498 (E_RNA) where: Base-Base interactions energy: -79.578 where: short stacking energy: -23.396 Base-Backbone interact. energy: -0.330 local terms energy: -54.653732 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -9.690 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -154.689957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.689957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.893170 (E_RNA) where: Base-Base interactions energy: -104.356 where: short stacking energy: -42.415 Base-Backbone interact. energy: -0.407 local terms energy: -51.465155 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -9.000 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -216.245864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.245864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.289292 (E_RNA) where: Base-Base interactions energy: -138.371 where: short stacking energy: -59.326 Base-Backbone interact. energy: -0.372 local terms energy: -79.546827 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -17.529 Dist. restrs. and SS energy: 2.043 (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: 156 Temperature: 0.964286 Total energy: -206.465625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.465625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.790802 (E_RNA) where: Base-Base interactions energy: -135.224 where: short stacking energy: -46.459 Base-Backbone interact. energy: -0.451 local terms energy: -71.116353 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -10.988 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -215.571877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.571877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.740125 (E_RNA) where: Base-Base interactions energy: -143.703 where: short stacking energy: -62.672 Base-Backbone interact. energy: 0.557 local terms energy: -72.594351 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -18.679 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -197.324774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.324774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.033556 (E_RNA) where: Base-Base interactions energy: -121.539 where: short stacking energy: -49.964 Base-Backbone interact. energy: -0.114 local terms energy: -77.795850 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -12.003 tors. eta vs tors. theta energy: -14.998 Dist. restrs. and SS energy: 1.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -213.578807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.578807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.089130 (E_RNA) where: Base-Base interactions energy: -137.455 where: short stacking energy: -56.730 Base-Backbone interact. energy: -0.272 local terms energy: -76.362005 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -15.942 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: 2 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -127.234272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.234272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.570622 (E_RNA) where: Base-Base interactions energy: -80.767 where: short stacking energy: -31.780 Base-Backbone interact. energy: -0.543 local terms energy: -55.260273 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -11.285 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 9.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -151.923103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.923103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.516922 (E_RNA) where: Base-Base interactions energy: -97.901 where: short stacking energy: -36.177 Base-Backbone interact. energy: 0.569 local terms energy: -57.567692 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -124.167267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.167267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.599100 (E_RNA) where: Base-Base interactions energy: -92.107 where: short stacking energy: -25.040 Base-Backbone interact. energy: -0.324 local terms energy: -37.270542 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -5.722 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: 3.778 Dist. restrs. and SS energy: 2.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -219.360889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.360889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.662475 (E_RNA) where: Base-Base interactions energy: -141.111 where: short stacking energy: -60.417 Base-Backbone interact. energy: 0.051 local terms energy: -80.601584 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.964286 Total energy: -227.151979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.151979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.282639 (E_RNA) where: Base-Base interactions energy: -151.766 where: short stacking energy: -66.500 Base-Backbone interact. energy: -0.322 local terms energy: -75.195287 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -205.947526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.947526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.108414 (E_RNA) where: Base-Base interactions energy: -135.291 where: short stacking energy: -45.679 Base-Backbone interact. energy: -0.426 local terms energy: -71.391559 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 1.161 (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: 5 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -203.859889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.859889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.318342 (E_RNA) where: Base-Base interactions energy: -126.380 where: short stacking energy: -52.392 Base-Backbone interact. energy: -0.341 local terms energy: -77.694725 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -175.716314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.716314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.935657 (E_RNA) where: Base-Base interactions energy: -112.419 where: short stacking energy: -47.346 Base-Backbone interact. energy: -0.045 local terms energy: -66.818006 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 2.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -171.849332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.849332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.431172 (E_RNA) where: Base-Base interactions energy: -116.387 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.498 local terms energy: -56.863755 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -11.251 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -6.255 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.285714 Total energy: -160.511787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.511787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.031746 (E_RNA) where: Base-Base interactions energy: -106.555 where: short stacking energy: -38.205 Base-Backbone interact. energy: -0.379 local terms energy: -57.575637 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -8.197 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -5.964 Dist. restrs. and SS energy: 3.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -104.916256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.916256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.494533 (E_RNA) where: Base-Base interactions energy: -69.534 where: short stacking energy: -25.770 Base-Backbone interact. energy: -0.322 local terms energy: -44.070035 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: 0.190 Dist. restrs. and SS energy: 8.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -223.540511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.540511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.113123 (E_RNA) where: Base-Base interactions energy: -145.319 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.192 local terms energy: -78.601902 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -227.072815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.072815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.217932 (E_RNA) where: Base-Base interactions energy: -145.853 where: short stacking energy: -67.581 Base-Backbone interact. energy: 0.362 local terms energy: -82.727182 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -17.100 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 1.145 (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: 5 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -201.549799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.549799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.182001 (E_RNA) where: Base-Base interactions energy: -129.012 where: short stacking energy: -55.162 Base-Backbone interact. energy: -0.266 local terms energy: -72.904467 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -15.561 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -196.096823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.096823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.451590 (E_RNA) where: Base-Base interactions energy: -134.545 where: short stacking energy: -47.540 Base-Backbone interact. energy: 0.111 local terms energy: -62.016956 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -13.464 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -7.871 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: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -193.736443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.736443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.996214 (E_RNA) where: Base-Base interactions energy: -127.594 where: short stacking energy: -55.414 Base-Backbone interact. energy: -0.236 local terms energy: -66.166500 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -10.740 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: 7 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -175.365899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.365899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.529673 (E_RNA) where: Base-Base interactions energy: -122.367 where: short stacking energy: -46.948 Base-Backbone interact. energy: -0.760 local terms energy: -56.594026 where: bonds (distance) C4'-P energy: -12.590 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 2.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -136.070065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.070065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.326243 (E_RNA) where: Base-Base interactions energy: -105.565 where: short stacking energy: -36.700 Base-Backbone interact. energy: 0.214 local terms energy: -36.974783 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -3.440 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 6.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -91.055461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.055461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.697187 (E_RNA) where: Base-Base interactions energy: -51.704 where: short stacking energy: -18.742 Base-Backbone interact. energy: -0.270 local terms energy: -46.823937 where: bonds (distance) C4'-P energy: -9.928 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -3.644 Dist. restrs. and SS energy: 7.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -225.695544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.695544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.164711 (E_RNA) where: Base-Base interactions energy: -144.491 where: short stacking energy: -59.349 Base-Backbone interact. energy: -0.209 local terms energy: -81.465163 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -211.077323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.077323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.478936 (E_RNA) where: Base-Base interactions energy: -136.266 where: short stacking energy: -56.493 Base-Backbone interact. energy: -0.520 local terms energy: -74.692965 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -15.572 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: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -223.783646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.783646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.071023 (E_RNA) where: Base-Base interactions energy: -145.850 where: short stacking energy: -64.352 Base-Backbone interact. energy: 0.119 local terms energy: -78.344499 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -20.044 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -187.579742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.579742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.330809 (E_RNA) where: Base-Base interactions energy: -131.611 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.332 local terms energy: -56.388084 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -11.608 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -193.701004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.701004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.589700 (E_RNA) where: Base-Base interactions energy: -129.228 where: short stacking energy: -48.448 Base-Backbone interact. energy: -0.884 local terms energy: -64.477183 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -7.765 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -146.025249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.025249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.154525 (E_RNA) where: Base-Base interactions energy: -106.816 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.456 local terms energy: -44.991523 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -5.087 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -4.144 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -162.706053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.706053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.213208 (E_RNA) where: Base-Base interactions energy: -114.807 where: short stacking energy: -49.277 Base-Backbone interact. energy: 0.631 local terms energy: -51.637400 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -15.857 flat angles C4'-P-C4' energy: -11.893 flat angles P-C4'-P energy: -2.262 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.600 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -106.024945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.024945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.395033 (E_RNA) where: Base-Base interactions energy: -64.993 where: short stacking energy: -27.194 Base-Backbone interact. energy: 0.144 local terms energy: -46.649547 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -8.932 tors. eta vs tors. theta energy: -2.214 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -227.741999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.741999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.848522 (E_RNA) where: Base-Base interactions energy: -149.125 where: short stacking energy: -62.226 Base-Backbone interact. energy: -0.066 local terms energy: -78.658125 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -17.684 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -224.302064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.302064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.366266 (E_RNA) where: Base-Base interactions energy: -143.739 where: short stacking energy: -62.244 Base-Backbone interact. energy: -0.218 local terms energy: -80.408493 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -19.012 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: 4 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -218.295232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.295232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.049118 (E_RNA) where: Base-Base interactions energy: -137.259 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.221 local terms energy: -81.569612 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -18.014 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -179.994566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.994566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.525993 (E_RNA) where: Base-Base interactions energy: -121.763 where: short stacking energy: -46.241 Base-Backbone interact. energy: -0.525 local terms energy: -58.237953 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -13.077 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: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -195.885839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.885839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.954303 (E_RNA) where: Base-Base interactions energy: -135.417 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.082 local terms energy: -61.455712 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -8.226 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -166.811356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.811356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.767440 (E_RNA) where: Base-Base interactions energy: -111.794 where: short stacking energy: -38.756 Base-Backbone interact. energy: -0.131 local terms energy: -57.842937 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -11.368 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -100.019890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.019890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.115712 (E_RNA) where: Base-Base interactions energy: -56.276 where: short stacking energy: -28.245 Base-Backbone interact. energy: -0.250 local terms energy: -51.589881 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -11.004 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -0.684 Dist. restrs. and SS energy: 8.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -147.556788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.556788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.908884 (E_RNA) where: Base-Base interactions energy: -98.431 where: short stacking energy: -37.510 Base-Backbone interact. energy: -0.268 local terms energy: -53.373369 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -7.223 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 4.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -224.180051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.180051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.593577 (E_RNA) where: Base-Base interactions energy: -148.974 where: short stacking energy: -63.323 Base-Backbone interact. energy: -0.348 local terms energy: -75.271553 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -15.052 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -232.853870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.853870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.869189 (E_RNA) where: Base-Base interactions energy: -151.851 where: short stacking energy: -67.311 Base-Backbone interact. energy: 0.187 local terms energy: -81.205459 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -18.435 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: 161 Temperature: 1.028571 Total energy: -215.367903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.367903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.921766 (E_RNA) where: Base-Base interactions energy: -134.603 where: short stacking energy: -55.249 Base-Backbone interact. energy: 0.445 local terms energy: -81.764185 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -16.260 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: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -197.962681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.962681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.976401 (E_RNA) where: Base-Base interactions energy: -131.081 where: short stacking energy: -54.867 Base-Backbone interact. energy: 0.083 local terms energy: -68.978470 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -17.289 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -10.240 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -188.096385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.096385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.360656 (E_RNA) where: Base-Base interactions energy: -127.149 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.500 local terms energy: -61.712151 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -12.842 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 1.264 (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: 2 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -155.279195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.279195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.708644 (E_RNA) where: Base-Base interactions energy: -97.887 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.725 local terms energy: -60.600019 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -6.903 tors. eta vs tors. theta energy: -5.141 Dist. restrs. and SS energy: 3.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -96.460998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.460998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.572267 (E_RNA) where: Base-Base interactions energy: -52.377 where: short stacking energy: -33.712 Base-Backbone interact. energy: -1.110 local terms energy: -56.910435 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -5.889 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -137.790689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.790689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.861623 (E_RNA) where: Base-Base interactions energy: -98.371 where: short stacking energy: -27.412 Base-Backbone interact. energy: -0.013 local terms energy: -42.748043 where: bonds (distance) C4'-P energy: -11.215 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -9.906 flat angles P-C4'-P energy: -1.471 tors. eta vs tors. theta energy: -6.250 Dist. restrs. and SS energy: 3.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -236.877527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.877527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.340443 (E_RNA) where: Base-Base interactions energy: -151.050 where: short stacking energy: -68.440 Base-Backbone interact. energy: -0.532 local terms energy: -85.758778 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -18.750 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -217.017346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.017346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.341132 (E_RNA) where: Base-Base interactions energy: -144.863 where: short stacking energy: -58.674 Base-Backbone interact. energy: -0.401 local terms energy: -72.076934 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -18.318 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -221.697272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.697272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.587618 (E_RNA) where: Base-Base interactions energy: -146.195 where: short stacking energy: -62.015 Base-Backbone interact. energy: -0.831 local terms energy: -75.561723 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -17.575 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -195.160984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.160984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.553658 (E_RNA) where: Base-Base interactions energy: -132.707 where: short stacking energy: -50.470 Base-Backbone interact. energy: -0.572 local terms energy: -63.716043 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -12.827 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -186.449801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.449801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.914508 (E_RNA) where: Base-Base interactions energy: -125.771 where: short stacking energy: -46.746 Base-Backbone interact. energy: -0.716 local terms energy: -60.909423 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.204 flat angles P-C4'-P energy: -3.046 tors. eta vs tors. theta energy: -7.680 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -158.686136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.686136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.604663 (E_RNA) where: Base-Base interactions energy: -106.799 where: short stacking energy: -35.841 Base-Backbone interact. energy: 0.147 local terms energy: -53.953150 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -3.407 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 1.919 (S_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: 162 Temperature: 1.285714 Total energy: -135.736989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.736989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.967832 (E_RNA) where: Base-Base interactions energy: -95.432 where: short stacking energy: -28.576 Base-Backbone interact. energy: 1.174 local terms energy: -43.828977 where: bonds (distance) C4'-P energy: -10.789 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -5.143 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -80.694411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.694411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.432881 (E_RNA) where: Base-Base interactions energy: -46.455 where: short stacking energy: -19.946 Base-Backbone interact. energy: 0.946 local terms energy: -49.101201 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -8.443 flat angles P-C4'-P energy: -2.032 tors. eta vs tors. theta energy: -3.660 Dist. restrs. and SS energy: 13.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -235.808766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.808766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.020388 (E_RNA) where: Base-Base interactions energy: -156.143 where: short stacking energy: -65.964 Base-Backbone interact. energy: 0.465 local terms energy: -81.268116 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -18.737 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -233.296638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.296638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.895396 (E_RNA) where: Base-Base interactions energy: -151.637 where: short stacking energy: -68.611 Base-Backbone interact. energy: -1.003 local terms energy: -81.256046 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.735 tors. eta vs tors. theta energy: -19.676 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -222.002920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.002920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.619810 (E_RNA) where: Base-Base interactions energy: -146.007 where: short stacking energy: -63.604 Base-Backbone interact. energy: -0.612 local terms energy: -76.000770 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -16.176 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: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -212.177492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.177492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.297830 (E_RNA) where: Base-Base interactions energy: -139.167 where: short stacking energy: -53.390 Base-Backbone interact. energy: -0.413 local terms energy: -73.717588 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -7.788 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -193.108313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.108313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.637506 (E_RNA) where: Base-Base interactions energy: -123.343 where: short stacking energy: -43.223 Base-Backbone interact. energy: -1.058 local terms energy: -69.237320 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -12.296 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -157.113973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.113973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.937615 (E_RNA) where: Base-Base interactions energy: -104.575 where: short stacking energy: -35.966 Base-Backbone interact. energy: -0.737 local terms energy: -57.544556 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -5.903 tors. eta vs tors. theta energy: -7.558 Dist. restrs. and SS energy: 4.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -105.880597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.880597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.264123 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -25.435 Base-Backbone interact. energy: -0.069 local terms energy: -52.681869 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -147.763497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.763497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.058870 (E_RNA) where: Base-Base interactions energy: -96.121 where: short stacking energy: -39.175 Base-Backbone interact. energy: -0.152 local terms energy: -55.703239 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -10.863 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -241.408104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.408104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.408104 (E_RNA) where: Base-Base interactions energy: -161.752 where: short stacking energy: -71.383 Base-Backbone interact. energy: -0.508 local terms energy: -79.148431 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -234.898904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.898904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.152489 (E_RNA) where: Base-Base interactions energy: -152.568 where: short stacking energy: -61.328 Base-Backbone interact. energy: -0.097 local terms energy: -83.040937 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -206.419803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.419803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.398986 (E_RNA) where: Base-Base interactions energy: -137.732 where: short stacking energy: -52.838 Base-Backbone interact. energy: -0.664 local terms energy: -69.794949 where: bonds (distance) C4'-P energy: -11.367 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -16.394 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -211.197962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.197962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.456075 (E_RNA) where: Base-Base interactions energy: -142.965 where: short stacking energy: -59.970 Base-Backbone interact. energy: -0.441 local terms energy: -68.050925 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -176.914216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.914216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.810630 (E_RNA) where: Base-Base interactions energy: -117.033 where: short stacking energy: -45.094 Base-Backbone interact. energy: 0.076 local terms energy: -67.853636 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -14.900 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -184.300677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.300677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.820014 (E_RNA) where: Base-Base interactions energy: -126.188 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.805 local terms energy: -57.827300 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -9.118 flat angles C4'-P-C4' energy: -13.719 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -164.432110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.432110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.623536 (E_RNA) where: Base-Base interactions energy: -112.226 where: short stacking energy: -36.668 Base-Backbone interact. energy: -0.355 local terms energy: -56.913594 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -6.997 Dist. restrs. and SS energy: 2.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -104.101462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.101462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.315330 (E_RNA) where: Base-Base interactions energy: -63.385 where: short stacking energy: -25.051 Base-Backbone interact. energy: 0.244 local terms energy: -50.174272 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -13.021 flat angles C4'-P-C4' energy: -10.241 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: 1.102 Dist. restrs. and SS energy: 9.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -234.702317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.702317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.210919 (E_RNA) where: Base-Base interactions energy: -154.356 where: short stacking energy: -66.033 Base-Backbone interact. energy: -0.083 local terms energy: -80.771259 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -18.551 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: 2, replica: 3 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -207.265425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.265425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.488584 (E_RNA) where: Base-Base interactions energy: -128.333 where: short stacking energy: -45.142 Base-Backbone interact. energy: -0.650 local terms energy: -79.506006 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -216.894341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.894341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.081435 (E_RNA) where: Base-Base interactions energy: -145.192 where: short stacking energy: -64.289 Base-Backbone interact. energy: -0.468 local terms energy: -72.561635 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -10.373 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -205.986728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.986728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.412949 (E_RNA) where: Base-Base interactions energy: -135.921 where: short stacking energy: -55.576 Base-Backbone interact. energy: 2.233 local terms energy: -72.725292 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -165.598638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.598638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.296101 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -54.486 Base-Backbone interact. energy: -0.434 local terms energy: -57.081427 where: bonds (distance) C4'-P energy: -11.462 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -4.935 tors. eta vs tors. theta energy: -12.293 Dist. restrs. and SS energy: 5.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -179.199975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.199975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.704793 (E_RNA) where: Base-Base interactions energy: -123.514 where: short stacking energy: -47.128 Base-Backbone interact. energy: -0.540 local terms energy: -56.064127 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -11.585 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -170.119507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.119507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.346644 (E_RNA) where: Base-Base interactions energy: -105.363 where: short stacking energy: -42.355 Base-Backbone interact. energy: -0.228 local terms energy: -68.817532 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -11.304 tors. eta vs tors. theta energy: -9.330 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -123.056150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.056150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.305359 (E_RNA) where: Base-Base interactions energy: -86.823 where: short stacking energy: -24.026 Base-Backbone interact. energy: 0.896 local terms energy: -40.379158 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -2.409 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 3.249 (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: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -231.430731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.430731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.746026 (E_RNA) where: Base-Base interactions energy: -155.325 where: short stacking energy: -67.274 Base-Backbone interact. energy: -0.280 local terms energy: -76.140113 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -14.231 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -206.632242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.632242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.461254 (E_RNA) where: Base-Base interactions energy: -135.226 where: short stacking energy: -54.623 Base-Backbone interact. energy: 1.597 local terms energy: -74.832532 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -215.790030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.790030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.205381 (E_RNA) where: Base-Base interactions energy: -137.336 where: short stacking energy: -58.540 Base-Backbone interact. energy: -0.658 local terms energy: -78.211567 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -15.312 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: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -205.862411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.862411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.632861 (E_RNA) where: Base-Base interactions energy: -134.396 where: short stacking energy: -53.494 Base-Backbone interact. energy: -0.314 local terms energy: -71.922523 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -10.229 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -15.085 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.157143 Total energy: -175.971610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.971610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.425453 (E_RNA) where: Base-Base interactions energy: -119.120 where: short stacking energy: -49.357 Base-Backbone interact. energy: 0.102 local terms energy: -57.407492 where: bonds (distance) C4'-P energy: -7.517 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -169.920611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.920611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.750148 (E_RNA) where: Base-Base interactions energy: -108.094 where: short stacking energy: -40.963 Base-Backbone interact. energy: -0.127 local terms energy: -68.502672 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -11.686 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.974 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -154.708788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.708788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.303911 (E_RNA) where: Base-Base interactions energy: -95.003 where: short stacking energy: -28.882 Base-Backbone interact. energy: -0.588 local terms energy: -60.948376 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -3.975 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -116.680926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.680926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.058928 (E_RNA) where: Base-Base interactions energy: -69.246 where: short stacking energy: -20.294 Base-Backbone interact. energy: 0.937 local terms energy: -56.307965 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -13.440 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 7.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -232.232750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.232750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.400693 (E_RNA) where: Base-Base interactions energy: -153.494 where: short stacking energy: -68.830 Base-Backbone interact. energy: 0.767 local terms energy: -79.857915 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -16.242 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -223.837030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.837030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201241 (E_RNA) where: Base-Base interactions energy: -150.558 where: short stacking energy: -67.607 Base-Backbone interact. energy: -0.316 local terms energy: -73.326758 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -9.735 flat angles P-C4'-P energy: -7.717 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -209.662716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.317252 (E_RNA) where: Base-Base interactions energy: -151.963 where: short stacking energy: -61.121 Base-Backbone interact. energy: -0.342 local terms energy: -59.012116 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -185.891266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.891266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.815262 (E_RNA) where: Base-Base interactions energy: -124.515 where: short stacking energy: -46.772 Base-Backbone interact. energy: -0.383 local terms energy: -63.151355 where: bonds (distance) C4'-P energy: -13.235 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -12.870 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -194.824826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.824826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.983565 (E_RNA) where: Base-Base interactions energy: -126.568 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.567 local terms energy: -68.980617 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -185.833453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.833453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.447264 (E_RNA) where: Base-Base interactions energy: -130.137 where: short stacking energy: -48.547 Base-Backbone interact. energy: 0.315 local terms energy: -58.888293 where: bonds (distance) C4'-P energy: -5.470 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -8.341 tors. eta vs tors. theta energy: -9.416 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -157.037096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.037096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.188849 (E_RNA) where: Base-Base interactions energy: -94.332 where: short stacking energy: -39.993 Base-Backbone interact. energy: 1.140 local terms energy: -68.012666 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -10.694 Dist. restrs. and SS energy: 3.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -112.056343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.056343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.853199 (E_RNA) where: Base-Base interactions energy: -70.086 where: short stacking energy: -28.919 Base-Backbone interact. energy: -0.195 local terms energy: -55.290643 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -15.076 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -228.173100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.173100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.233925 (E_RNA) where: Base-Base interactions energy: -160.141 where: short stacking energy: -70.168 Base-Backbone interact. energy: -0.260 local terms energy: -67.832515 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -10.277 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -223.724029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.724029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.046328 (E_RNA) where: Base-Base interactions energy: -142.741 where: short stacking energy: -60.343 Base-Backbone interact. energy: -0.618 local terms energy: -81.123386 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -209.399838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.399838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.039035 (E_RNA) where: Base-Base interactions energy: -141.112 where: short stacking energy: -57.372 Base-Backbone interact. energy: -0.964 local terms energy: -68.963112 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -10.938 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -208.389948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.389948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.560807 (E_RNA) where: Base-Base interactions energy: -128.060 where: short stacking energy: -45.942 Base-Backbone interact. energy: -0.268 local terms energy: -80.232973 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -16.765 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: 1 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -202.038512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.038512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.190930 (E_RNA) where: Base-Base interactions energy: -131.960 where: short stacking energy: -53.038 Base-Backbone interact. energy: -0.496 local terms energy: -70.880677 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -176.653994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.653994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.202779 (E_RNA) where: Base-Base interactions energy: -127.578 where: short stacking energy: -48.430 Base-Backbone interact. energy: -0.245 local terms energy: -51.462019 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -8.477 flat angles P-C4'-P energy: -4.586 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.285714 Total energy: -154.558233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.558233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.015432 (E_RNA) where: Base-Base interactions energy: -100.277 where: short stacking energy: -33.793 Base-Backbone interact. energy: -0.407 local terms energy: -56.971461 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -103.478751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.478751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.432549 (E_RNA) where: Base-Base interactions energy: -47.508 where: short stacking energy: -23.183 Base-Backbone interact. energy: 0.203 local terms energy: -64.127829 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -8.914 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -9.463 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -217.682982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.682982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.993414 (E_RNA) where: Base-Base interactions energy: -141.927 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.380 local terms energy: -75.686798 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -15.065 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -226.169360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.169360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.250721 (E_RNA) where: Base-Base interactions energy: -148.121 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.324 local terms energy: -78.168779 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -17.703 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -213.933702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.933702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.969186 (E_RNA) where: Base-Base interactions energy: -145.043 where: short stacking energy: -56.597 Base-Backbone interact. energy: -0.549 local terms energy: -68.376685 where: bonds (distance) C4'-P energy: -13.515 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -12.639 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -216.327954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.327954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.486415 (E_RNA) where: Base-Base interactions energy: -139.810 where: short stacking energy: -59.891 Base-Backbone interact. energy: -0.437 local terms energy: -76.239961 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -10.146 tors. eta vs tors. theta energy: -18.818 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: 169 Temperature: 1.157143 Total energy: -176.328051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.328051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.736793 (E_RNA) where: Base-Base interactions energy: -119.757 where: short stacking energy: -39.963 Base-Backbone interact. energy: -0.748 local terms energy: -56.231267 where: bonds (distance) C4'-P energy: -8.606 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -7.984 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -145.537056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.537056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.600354 (E_RNA) where: Base-Base interactions energy: -88.265 where: short stacking energy: -30.338 Base-Backbone interact. energy: -0.407 local terms energy: -58.928050 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -6.065 Dist. restrs. and SS energy: 2.063 (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: 169 Temperature: 1.285714 Total energy: -163.757711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.757711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.744893 (E_RNA) where: Base-Base interactions energy: -112.109 where: short stacking energy: -40.704 Base-Backbone interact. energy: -0.284 local terms energy: -52.413649 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -11.896 flat angles C4'-P-C4' energy: -12.306 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -115.650146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.650146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.433837 (E_RNA) where: Base-Base interactions energy: -76.636 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.207 local terms energy: -47.419570 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -10.164 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 7.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -239.245752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.245752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.403788 (E_RNA) where: Base-Base interactions energy: -157.570 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.325 local terms energy: -81.718765 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -16.725 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -230.914797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.914797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.677104 (E_RNA) where: Base-Base interactions energy: -152.735 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.542 local terms energy: -78.400423 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -17.039 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: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -221.453833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.453833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.994855 (E_RNA) where: Base-Base interactions energy: -144.743 where: short stacking energy: -62.413 Base-Backbone interact. energy: -0.407 local terms energy: -76.844498 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -15.018 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -206.409182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.409182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.673248 (E_RNA) where: Base-Base interactions energy: -125.975 where: short stacking energy: -54.559 Base-Backbone interact. energy: -0.428 local terms energy: -80.503435 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -11.997 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -193.596707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.596707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.734688 (E_RNA) where: Base-Base interactions energy: -133.989 where: short stacking energy: -53.488 Base-Backbone interact. energy: -0.484 local terms energy: -60.797124 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -162.531978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.531978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.873333 (E_RNA) where: Base-Base interactions energy: -111.499 where: short stacking energy: -31.200 Base-Backbone interact. energy: 0.039 local terms energy: -54.930376 where: bonds (distance) C4'-P energy: -12.072 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 2.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -163.953969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.953969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.974424 (E_RNA) where: Base-Base interactions energy: -109.858 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.155 local terms energy: -55.961868 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -4.991 Dist. restrs. and SS energy: 2.020 (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: 7 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -99.514782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.514782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.788813 (E_RNA) where: Base-Base interactions energy: -64.729 where: short stacking energy: -28.784 Base-Backbone interact. energy: 1.599 local terms energy: -50.659515 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -6.342 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -5.344 Dist. restrs. and SS energy: 14.274 (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: 171 Temperature: 0.900000 Total energy: -227.434302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.434302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.946362 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.461 local terms energy: -74.402159 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -222.291858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.291858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.726149 (E_RNA) where: Base-Base interactions energy: -143.366 where: short stacking energy: -58.048 Base-Backbone interact. energy: -0.143 local terms energy: -79.217607 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -211.787821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.787821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.220281 (E_RNA) where: Base-Base interactions energy: -134.178 where: short stacking energy: -55.986 Base-Backbone interact. energy: -0.677 local terms energy: -77.435420 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -12.890 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -195.312562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.312562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.631380 (E_RNA) where: Base-Base interactions energy: -128.918 where: short stacking energy: -51.379 Base-Backbone interact. energy: -0.814 local terms energy: -65.899525 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -12.950 flat angles C4'-P-C4' energy: -14.800 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -11.975 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: 3 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -190.392443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.392443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.863285 (E_RNA) where: Base-Base interactions energy: -132.457 where: short stacking energy: -52.924 Base-Backbone interact. energy: 2.578 local terms energy: -64.146263 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -9.230 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.163 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -166.355129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.355129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.547807 (E_RNA) where: Base-Base interactions energy: -111.983 where: short stacking energy: -35.440 Base-Backbone interact. energy: -0.301 local terms energy: -55.479904 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -9.282 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -6.131 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -168.079886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.079886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.806966 (E_RNA) where: Base-Base interactions energy: -114.765 where: short stacking energy: -46.646 Base-Backbone interact. energy: -0.076 local terms energy: -54.605070 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -93.982314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.982314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.575777 (E_RNA) where: Base-Base interactions energy: -59.194 where: short stacking energy: -17.366 Base-Backbone interact. energy: -0.217 local terms energy: -45.164269 where: bonds (distance) C4'-P energy: -9.161 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -2.347 Dist. restrs. and SS energy: 10.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -227.489386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.489386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.688437 (E_RNA) where: Base-Base interactions energy: -148.496 where: short stacking energy: -61.773 Base-Backbone interact. energy: -0.803 local terms energy: -78.389970 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -18.759 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: 4 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -208.170636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.170636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.602015 (E_RNA) where: Base-Base interactions energy: -136.687 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.421 local terms energy: -71.493820 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -14.852 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: 1 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -205.493400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.493400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.818366 (E_RNA) where: Base-Base interactions energy: -130.872 where: short stacking energy: -53.205 Base-Backbone interact. energy: 1.482 local terms energy: -77.428254 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -216.506697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.506697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.564067 (E_RNA) where: Base-Base interactions energy: -137.412 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.381 local terms energy: -79.973939 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -17.094 flat angles C4'-P-C4' energy: -14.533 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -182.369088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.369088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.760539 (E_RNA) where: Base-Base interactions energy: -121.700 where: short stacking energy: -44.602 Base-Backbone interact. energy: -0.132 local terms energy: -61.614200 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -187.444490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.444490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.184269 (E_RNA) where: Base-Base interactions energy: -124.563 where: short stacking energy: -45.747 Base-Backbone interact. energy: -0.181 local terms energy: -64.781757 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -11.083 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -152.681546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.681546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.316125 (E_RNA) where: Base-Base interactions energy: -98.044 where: short stacking energy: -40.340 Base-Backbone interact. energy: 0.684 local terms energy: -58.956133 where: bonds (distance) C4'-P energy: -8.721 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 3.635 (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: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -67.997532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.997532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.205764 (E_RNA) where: Base-Base interactions energy: -41.285 where: short stacking energy: -24.305 Base-Backbone interact. energy: -0.436 local terms energy: -38.484930 where: bonds (distance) C4'-P energy: -4.307 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -2.267 Dist. restrs. and SS energy: 12.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -219.422371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.422371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.703917 (E_RNA) where: Base-Base interactions energy: -146.960 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.197 local terms energy: -73.007807 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -14.980 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -211.659768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.659768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.240234 (E_RNA) where: Base-Base interactions energy: -136.923 where: short stacking energy: -56.340 Base-Backbone interact. energy: -0.347 local terms energy: -75.202736 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -212.534170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.534170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.364037 (E_RNA) where: Base-Base interactions energy: -140.403 where: short stacking energy: -55.210 Base-Backbone interact. energy: -0.407 local terms energy: -72.553279 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -14.161 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -211.672306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.672306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.352010 (E_RNA) where: Base-Base interactions energy: -134.399 where: short stacking energy: -54.115 Base-Backbone interact. energy: -0.346 local terms energy: -77.606920 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -15.790 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: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -184.207334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.207334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.341926 (E_RNA) where: Base-Base interactions energy: -130.327 where: short stacking energy: -49.282 Base-Backbone interact. energy: -0.120 local terms energy: -54.894772 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -7.681 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -201.073918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.073918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.300723 (E_RNA) where: Base-Base interactions energy: -134.978 where: short stacking energy: -54.036 Base-Backbone interact. energy: -0.063 local terms energy: -66.259239 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -135.998597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.998597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.332343 (E_RNA) where: Base-Base interactions energy: -83.761 where: short stacking energy: -29.295 Base-Backbone interact. energy: -0.332 local terms energy: -56.239716 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -13.812 flat angles C4'-P-C4' energy: -9.582 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -6.967 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -79.056940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.056940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.280113 (E_RNA) where: Base-Base interactions energy: -57.780 where: short stacking energy: -19.617 Base-Backbone interact. energy: 0.595 local terms energy: -40.739805 where: bonds (distance) C4'-P energy: -10.689 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: 3.160 Dist. restrs. and SS energy: 18.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -232.609487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.609487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.767187 (E_RNA) where: Base-Base interactions energy: -153.991 where: short stacking energy: -64.659 Base-Backbone interact. energy: -0.436 local terms energy: -79.065047 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -211.914508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.914508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.061334 (E_RNA) where: Base-Base interactions energy: -139.727 where: short stacking energy: -55.363 Base-Backbone interact. energy: -0.710 local terms energy: -71.624024 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -11.482 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: 5 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -228.235903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.235903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.715001 (E_RNA) where: Base-Base interactions energy: -151.159 where: short stacking energy: -69.530 Base-Backbone interact. energy: 2.459 local terms energy: -84.089462 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -21.533 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -209.542535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.542535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.130697 (E_RNA) where: Base-Base interactions energy: -137.479 where: short stacking energy: -51.717 Base-Backbone interact. energy: -0.613 local terms energy: -73.037900 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 1.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -190.701396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.701396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.460780 (E_RNA) where: Base-Base interactions energy: -123.692 where: short stacking energy: -54.686 Base-Backbone interact. energy: -0.226 local terms energy: -67.542350 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -10.274 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -12.940 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -182.592635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.592635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.102388 (E_RNA) where: Base-Base interactions energy: -125.645 where: short stacking energy: -46.177 Base-Backbone interact. energy: -0.208 local terms energy: -57.544692 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -9.528 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -121.275008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.275008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.927009 (E_RNA) where: Base-Base interactions energy: -82.670 where: short stacking energy: -23.333 Base-Backbone interact. energy: 1.082 local terms energy: -45.576786 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -7.082 flat angles P-C4'-P energy: -2.633 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 5.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -104.338571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.338571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.857433 (E_RNA) where: Base-Base interactions energy: -65.175 where: short stacking energy: -15.811 Base-Backbone interact. energy: -0.392 local terms energy: -44.290471 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -5.100 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 5.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -224.055202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.055202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.343231 (E_RNA) where: Base-Base interactions energy: -145.937 where: short stacking energy: -63.375 Base-Backbone interact. energy: 0.207 local terms energy: -78.933122 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -234.627536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.627536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.670300 (E_RNA) where: Base-Base interactions energy: -159.733 where: short stacking energy: -68.615 Base-Backbone interact. energy: -0.366 local terms energy: -75.020730 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -224.332948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.332948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.744364 (E_RNA) where: Base-Base interactions energy: -142.781 where: short stacking energy: -58.840 Base-Backbone interact. energy: -0.518 local terms energy: -81.689207 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -12.312 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -202.771634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.771634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.706326 (E_RNA) where: Base-Base interactions energy: -132.766 where: short stacking energy: -51.169 Base-Backbone interact. energy: -0.046 local terms energy: -70.894368 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -182.132678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.132678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.659204 (E_RNA) where: Base-Base interactions energy: -120.206 where: short stacking energy: -52.852 Base-Backbone interact. energy: -0.180 local terms energy: -63.832170 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -5.921 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -15.036 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -136.498849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.498849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.621363 (E_RNA) where: Base-Base interactions energy: -77.445 where: short stacking energy: -18.253 Base-Backbone interact. energy: -1.375 local terms energy: -64.808372 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 7.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -172.651325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.651325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.830701 (E_RNA) where: Base-Base interactions energy: -124.944 where: short stacking energy: -48.166 Base-Backbone interact. energy: -0.227 local terms energy: -48.336597 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -10.433 flat angles P-C4'-P energy: 0.268 tors. eta vs tors. theta energy: -10.179 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -110.566959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.566959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.237782 (E_RNA) where: Base-Base interactions energy: -76.988 where: short stacking energy: -29.280 Base-Backbone interact. energy: -0.102 local terms energy: -39.148153 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -10.274 flat angles C4'-P-C4' energy: -7.215 flat angles P-C4'-P energy: -3.352 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 5.671 (S_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: 176 Temperature: 0.900000 Total energy: -230.780409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.780409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.187397 (E_RNA) where: Base-Base interactions energy: -152.268 where: short stacking energy: -68.800 Base-Backbone interact. energy: -0.166 local terms energy: -78.753731 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -226.964751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.964751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.291870 (E_RNA) where: Base-Base interactions energy: -154.708 where: short stacking energy: -67.394 Base-Backbone interact. energy: -0.330 local terms energy: -72.253824 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -20.648 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: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.028571 Total energy: -219.653993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.653993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.212413 (E_RNA) where: Base-Base interactions energy: -148.094 where: short stacking energy: -65.603 Base-Backbone interact. energy: -0.640 local terms energy: -71.734633 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -11.736 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 176 Temperature: 1.092857 Total energy: -219.067233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.067233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.906429 (E_RNA) where: Base-Base interactions energy: -146.969 where: short stacking energy: -68.538 Base-Backbone interact. energy: -0.392 local terms energy: -76.028079 where: bonds (distance) C4'-P energy: -16.711 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -188.792061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.792061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.960063 (E_RNA) where: Base-Base interactions energy: -128.207 where: short stacking energy: -45.740 Base-Backbone interact. energy: 1.710 local terms energy: -62.462354 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.950 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -15.205 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: 7 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -131.194278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.194278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.834210 (E_RNA) where: Base-Base interactions energy: -81.706 where: short stacking energy: -31.445 Base-Backbone interact. energy: -0.009 local terms energy: -57.119413 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -179.515871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.515871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.554060 (E_RNA) where: Base-Base interactions energy: -117.258 where: short stacking energy: -44.529 Base-Backbone interact. energy: -0.135 local terms energy: -63.231833 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -121.600482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.600482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.478437 (E_RNA) where: Base-Base interactions energy: -82.533 where: short stacking energy: -21.644 Base-Backbone interact. energy: -1.083 local terms energy: -42.628705 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -12.540 flat angles C4'-P-C4' energy: -0.562 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 3.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -233.726342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.726342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.059502 (E_RNA) where: Base-Base interactions energy: -154.635 where: short stacking energy: -65.010 Base-Backbone interact. energy: 0.634 local terms energy: -80.882471 where: bonds (distance) C4'-P energy: -15.476 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -23.641 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -229.059627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.059627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.282651 (E_RNA) where: Base-Base interactions energy: -148.271 where: short stacking energy: -60.294 Base-Backbone interact. energy: -0.284 local terms energy: -80.727991 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -15.300 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: 1 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -208.445046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.445046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.559200 (E_RNA) where: Base-Base interactions energy: -140.914 where: short stacking energy: -54.451 Base-Backbone interact. energy: -0.831 local terms energy: -70.358895 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.545 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -210.639705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.639705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.432916 (E_RNA) where: Base-Base interactions energy: -144.250 where: short stacking energy: -60.193 Base-Backbone interact. energy: -0.402 local terms energy: -66.780856 where: bonds (distance) C4'-P energy: -6.634 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -17.758 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -182.365444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.365444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.286925 (E_RNA) where: Base-Base interactions energy: -119.591 where: short stacking energy: -54.459 Base-Backbone interact. energy: -0.494 local terms energy: -65.808996 where: bonds (distance) C4'-P energy: -13.177 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -13.605 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -187.822624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.822624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.535125 (E_RNA) where: Base-Base interactions energy: -119.731 where: short stacking energy: -49.667 Base-Backbone interact. energy: -0.103 local terms energy: -69.773386 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -5.657 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -116.532182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.532182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.356237 (E_RNA) where: Base-Base interactions energy: -77.105 where: short stacking energy: -20.767 Base-Backbone interact. energy: -0.399 local terms energy: -45.851651 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -3.924 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 6.824 (S_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: 177 Temperature: 1.350000 Total energy: -127.326202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.326202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.474117 (E_RNA) where: Base-Base interactions energy: -80.548 where: short stacking energy: -21.816 Base-Backbone interact. energy: -0.253 local terms energy: -50.673935 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -12.168 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -1.048 Dist. restrs. and SS energy: 4.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -234.493348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.493348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.643294 (E_RNA) where: Base-Base interactions energy: -150.373 where: short stacking energy: -61.548 Base-Backbone interact. energy: -0.391 local terms energy: -86.358172 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -19.856 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -228.060545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.060545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.034077 (E_RNA) where: Base-Base interactions energy: -155.975 where: short stacking energy: -69.511 Base-Backbone interact. energy: -0.262 local terms energy: -72.797509 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -211.978375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.978375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.146048 (E_RNA) where: Base-Base interactions energy: -136.827 where: short stacking energy: -50.764 Base-Backbone interact. energy: -0.617 local terms energy: -75.344943 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -13.082 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -206.250310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.250310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.662291 (E_RNA) where: Base-Base interactions energy: -140.107 where: short stacking energy: -63.729 Base-Backbone interact. energy: -0.385 local terms energy: -68.506119 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -12.920 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.336 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -187.741379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.741379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.291725 (E_RNA) where: Base-Base interactions energy: -132.799 where: short stacking energy: -48.882 Base-Backbone interact. energy: -0.818 local terms energy: -56.674279 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -188.726813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.726813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.249146 (E_RNA) where: Base-Base interactions energy: -126.042 where: short stacking energy: -41.465 Base-Backbone interact. energy: -0.373 local terms energy: -64.369060 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -9.143 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -9.935 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.535 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -107.019349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.019349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.815143 (E_RNA) where: Base-Base interactions energy: -57.845 where: short stacking energy: -18.874 Base-Backbone interact. energy: 0.776 local terms energy: -54.746168 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -10.904 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 4.796 (S_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: 178 Temperature: 1.350000 Total energy: -113.989992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.989992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.649330 (E_RNA) where: Base-Base interactions energy: -83.179 where: short stacking energy: -24.854 Base-Backbone interact. energy: -0.354 local terms energy: -37.115979 where: bonds (distance) C4'-P energy: -8.529 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -6.995 flat angles P-C4'-P energy: -1.275 tors. eta vs tors. theta energy: -6.119 Dist. restrs. and SS energy: 6.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -235.650591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.650591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.665682 (E_RNA) where: Base-Base interactions energy: -155.730 where: short stacking energy: -64.847 Base-Backbone interact. energy: -0.315 local terms energy: -81.160446 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -14.677 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -19.368 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -240.581714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.581714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.684834 (E_RNA) where: Base-Base interactions energy: -154.403 where: short stacking energy: -64.542 Base-Backbone interact. energy: -0.421 local terms energy: -85.860841 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -205.799917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.799917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.035592 (E_RNA) where: Base-Base interactions energy: -132.112 where: short stacking energy: -49.358 Base-Backbone interact. energy: -0.607 local terms energy: -73.316659 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -13.426 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: 4 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -180.515023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.515023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.805649 (E_RNA) where: Base-Base interactions energy: -127.620 where: short stacking energy: -52.259 Base-Backbone interact. energy: -0.292 local terms energy: -56.413823 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -207.483611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.483611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.833765 (E_RNA) where: Base-Base interactions energy: -141.702 where: short stacking energy: -54.476 Base-Backbone interact. energy: -0.753 local terms energy: -65.377941 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -10.478 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -205.218466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.218466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.496385 (E_RNA) where: Base-Base interactions energy: -128.527 where: short stacking energy: -51.043 Base-Backbone interact. energy: -0.384 local terms energy: -77.502179 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -122.752877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.752877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.438558 (E_RNA) where: Base-Base interactions energy: -80.203 where: short stacking energy: -20.401 Base-Backbone interact. energy: -0.336 local terms energy: -47.916693 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -10.051 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 4.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -116.406410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.406410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.059928 (E_RNA) where: Base-Base interactions energy: -72.002 where: short stacking energy: -20.736 Base-Backbone interact. energy: -0.330 local terms energy: -54.684097 where: bonds (distance) C4'-P energy: -8.966 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 9.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -236.709174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.709174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856884 (E_RNA) where: Base-Base interactions energy: -152.979 where: short stacking energy: -65.645 Base-Backbone interact. energy: -0.430 local terms energy: -83.447819 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -18.939 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -223.017937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.017937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.489700 (E_RNA) where: Base-Base interactions energy: -151.527 where: short stacking energy: -61.367 Base-Backbone interact. energy: -0.392 local terms energy: -72.048048 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -18.628 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -204.429538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.429538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.966784 (E_RNA) where: Base-Base interactions energy: -143.345 where: short stacking energy: -61.725 Base-Backbone interact. energy: -0.317 local terms energy: -62.747420 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -15.000 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -189.602807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.602807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.890656 (E_RNA) where: Base-Base interactions energy: -126.908 where: short stacking energy: -42.472 Base-Backbone interact. energy: -0.471 local terms energy: -66.853367 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -9.055 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.342 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -196.069132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.069132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.931520 (E_RNA) where: Base-Base interactions energy: -129.337 where: short stacking energy: -50.696 Base-Backbone interact. energy: -1.085 local terms energy: -67.021533 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -189.580155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.580155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.648314 (E_RNA) where: Base-Base interactions energy: -117.291 where: short stacking energy: -48.028 Base-Backbone interact. energy: -0.458 local terms energy: -74.163634 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -13.249 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -133.773731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.773731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.044141 (E_RNA) where: Base-Base interactions energy: -90.388 where: short stacking energy: -23.343 Base-Backbone interact. energy: -0.192 local terms energy: -47.464365 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -5.574 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 4.270 (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: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -144.323609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.323609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.161924 (E_RNA) where: Base-Base interactions energy: -96.197 where: short stacking energy: -33.904 Base-Backbone interact. energy: -0.296 local terms energy: -52.903906 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -8.128 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -234.723958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.723958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.761116 (E_RNA) where: Base-Base interactions energy: -150.956 where: short stacking energy: -64.539 Base-Backbone interact. energy: -0.374 local terms energy: -83.431451 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -18.755 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -17.789 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: 181 Temperature: 0.964286 Total energy: -207.922112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.922112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.492437 (E_RNA) where: Base-Base interactions energy: -135.572 where: short stacking energy: -52.930 Base-Backbone interact. energy: -0.803 local terms energy: -73.915780 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -209.646392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.646392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.592230 (E_RNA) where: Base-Base interactions energy: -135.738 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.638 local terms energy: -74.215941 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -18.740 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -210.075461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.075461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.218351 (E_RNA) where: Base-Base interactions energy: -139.615 where: short stacking energy: -52.635 Base-Backbone interact. energy: -0.628 local terms energy: -70.471718 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -16.279 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -185.048203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.048203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.952601 (E_RNA) where: Base-Base interactions energy: -121.184 where: short stacking energy: -53.169 Base-Backbone interact. energy: -0.592 local terms energy: -67.996743 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 1.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.820 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -193.988365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.988365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.085025 (E_RNA) where: Base-Base interactions energy: -127.015 where: short stacking energy: -47.552 Base-Backbone interact. energy: -0.377 local terms energy: -66.693298 where: bonds (distance) C4'-P energy: -10.488 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -112.315690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.315690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.367281 (E_RNA) where: Base-Base interactions energy: -77.534 where: short stacking energy: -17.629 Base-Backbone interact. energy: -0.172 local terms energy: -39.661985 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: 0.453 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 5.052 (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: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -143.166921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.166921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.357446 (E_RNA) where: Base-Base interactions energy: -99.656 where: short stacking energy: -35.514 Base-Backbone interact. energy: -0.459 local terms energy: -49.242421 where: bonds (distance) C4'-P energy: -1.297 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -4.654 Dist. restrs. and SS energy: 6.191 (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: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -238.261754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.261754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.261754 (E_RNA) where: Base-Base interactions energy: -161.574 where: short stacking energy: -73.895 Base-Backbone interact. energy: -0.258 local terms energy: -76.442880 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -17.157 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -218.458225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.458225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.602300 (E_RNA) where: Base-Base interactions energy: -138.894 where: short stacking energy: -58.354 Base-Backbone interact. energy: -0.678 local terms energy: -81.417990 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -201.604774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.604774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.964449 (E_RNA) where: Base-Base interactions energy: -129.769 where: short stacking energy: -55.777 Base-Backbone interact. energy: -0.784 local terms energy: -71.569233 where: bonds (distance) C4'-P energy: -11.376 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -193.233808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.233808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.172332 (E_RNA) where: Base-Base interactions energy: -132.562 where: short stacking energy: -48.363 Base-Backbone interact. energy: -0.906 local terms energy: -60.704782 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -204.368382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.368382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.692903 (E_RNA) where: Base-Base interactions energy: -138.328 where: short stacking energy: -56.789 Base-Backbone interact. energy: 1.812 local terms energy: -68.177052 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -4.941 tors. eta vs tors. theta energy: -14.509 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -174.013206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.013206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.339188 (E_RNA) where: Base-Base interactions energy: -117.206 where: short stacking energy: -42.719 Base-Backbone interact. energy: 1.674 local terms energy: -60.849803 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -16.837 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -141.243926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.243926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.743719 (E_RNA) where: Base-Base interactions energy: -96.860 where: short stacking energy: -38.199 Base-Backbone interact. energy: -0.255 local terms energy: -49.629221 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -9.368 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -4.370 Dist. restrs. and SS energy: 5.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -106.880590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.880590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.659539 (E_RNA) where: Base-Base interactions energy: -68.066 where: short stacking energy: -26.701 Base-Backbone interact. energy: -0.095 local terms energy: -49.498441 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -7.938 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -9.019 Dist. restrs. and SS energy: 10.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -240.264953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.264953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.560711 (E_RNA) where: Base-Base interactions energy: -157.777 where: short stacking energy: -68.001 Base-Backbone interact. energy: -0.500 local terms energy: -82.283415 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -225.398281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.398281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.538803 (E_RNA) where: Base-Base interactions energy: -148.605 where: short stacking energy: -62.828 Base-Backbone interact. energy: -0.026 local terms energy: -77.492785 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -197.455429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.455429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.443753 (E_RNA) where: Base-Base interactions energy: -126.159 where: short stacking energy: -44.826 Base-Backbone interact. energy: -1.196 local terms energy: -72.089305 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -11.316 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: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -203.716486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.716486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.604390 (E_RNA) where: Base-Base interactions energy: -136.879 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.421 local terms energy: -67.304571 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -14.129 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: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -200.455725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.455725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.711160 (E_RNA) where: Base-Base interactions energy: -139.404 where: short stacking energy: -56.614 Base-Backbone interact. energy: 0.524 local terms energy: -62.610108 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -8.295 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -154.599266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.599266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.916179 (E_RNA) where: Base-Base interactions energy: -107.883 where: short stacking energy: -45.858 Base-Backbone interact. energy: -0.216 local terms energy: -53.135904 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 6.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -172.246983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.246983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.646828 (E_RNA) where: Base-Base interactions energy: -129.051 where: short stacking energy: -47.528 Base-Backbone interact. energy: 5.717 local terms energy: -50.308907 where: bonds (distance) C4'-P energy: -10.903 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -3.081 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -106.517422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.517422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.612334 (E_RNA) where: Base-Base interactions energy: -73.860 where: short stacking energy: -29.455 Base-Backbone interact. energy: -0.431 local terms energy: -42.320938 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 10.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -236.892468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.892468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.248653 (E_RNA) where: Base-Base interactions energy: -158.088 where: short stacking energy: -69.119 Base-Backbone interact. energy: -0.109 local terms energy: -79.051420 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -14.300 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -230.031443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.031443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.069725 (E_RNA) where: Base-Base interactions energy: -148.916 where: short stacking energy: -61.384 Base-Backbone interact. energy: -0.392 local terms energy: -80.761411 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -18.268 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: 6 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -211.810126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.810126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.164355 (E_RNA) where: Base-Base interactions energy: -133.406 where: short stacking energy: -52.871 Base-Backbone interact. energy: -0.553 local terms energy: -78.205451 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -12.188 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -192.297114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.297114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.544432 (E_RNA) where: Base-Base interactions energy: -130.037 where: short stacking energy: -55.162 Base-Backbone interact. energy: -0.328 local terms energy: -65.266788 where: bonds (distance) C4'-P energy: -15.025 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -198.684220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.727706 (E_RNA) where: Base-Base interactions energy: -130.839 where: short stacking energy: -50.560 Base-Backbone interact. energy: -0.334 local terms energy: -68.252890 where: bonds (distance) C4'-P energy: -7.126 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -14.715 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -133.799542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.799542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.382243 (E_RNA) where: Base-Base interactions energy: -81.989 where: short stacking energy: -28.842 Base-Backbone interact. energy: -0.088 local terms energy: -57.557711 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 5.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -187.964143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.964143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.311435 (E_RNA) where: Base-Base interactions energy: -127.909 where: short stacking energy: -49.773 Base-Backbone interact. energy: -0.550 local terms energy: -59.852159 where: bonds (distance) C4'-P energy: -11.146 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -12.171 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -11.042 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: 184 Temperature: 1.350000 Total energy: -100.466771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.466771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.902219 (E_RNA) where: Base-Base interactions energy: -61.609 where: short stacking energy: -24.093 Base-Backbone interact. energy: -0.293 local terms energy: -47.000445 where: bonds (distance) C4'-P energy: -5.600 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -15.057 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 8.435 (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: 185 Temperature: 0.900000 Total energy: -234.926198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.926198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.990725 (E_RNA) where: Base-Base interactions energy: -152.072 where: short stacking energy: -65.566 Base-Backbone interact. energy: -0.246 local terms energy: -82.672896 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -20.548 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: 185 Temperature: 0.964286 Total energy: -227.915824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.915824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.028384 (E_RNA) where: Base-Base interactions energy: -150.544 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.135 local terms energy: -77.348826 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -13.790 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: 6 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -214.519823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.519823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.770894 (E_RNA) where: Base-Base interactions energy: -134.379 where: short stacking energy: -52.589 Base-Backbone interact. energy: -0.867 local terms energy: -79.524070 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -14.806 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: 3 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -195.516328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.516328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.446206 (E_RNA) where: Base-Base interactions energy: -129.279 where: short stacking energy: -46.684 Base-Backbone interact. energy: -0.309 local terms energy: -67.875496 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -9.284 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -204.045726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.045726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.236047 (E_RNA) where: Base-Base interactions energy: -137.848 where: short stacking energy: -56.144 Base-Backbone interact. energy: -0.610 local terms energy: -65.778247 where: bonds (distance) C4'-P energy: -16.238 bonds (distance) P-C4' energy: -9.795 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -172.828887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.828887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.839218 (E_RNA) where: Base-Base interactions energy: -110.133 where: short stacking energy: -37.869 Base-Backbone interact. energy: -0.822 local terms energy: -63.965590 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -8.625 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -146.625418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.625418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.962716 (E_RNA) where: Base-Base interactions energy: -96.281 where: short stacking energy: -35.990 Base-Backbone interact. energy: -0.264 local terms energy: -55.417695 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -6.544 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 5.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -112.128655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.128655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.352265 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -29.345 Base-Backbone interact. energy: -0.199 local terms energy: -46.869795 where: bonds (distance) C4'-P energy: -11.922 bonds (distance) P-C4' energy: -8.933 flat angles C4'-P-C4' energy: -13.260 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -2.774 Dist. restrs. and SS energy: 6.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -225.176472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.176472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.324297 (E_RNA) where: Base-Base interactions energy: -149.112 where: short stacking energy: -68.176 Base-Backbone interact. energy: -0.273 local terms energy: -76.019589 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -17.078 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -229.180677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.180677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.609838 (E_RNA) where: Base-Base interactions energy: -150.167 where: short stacking energy: -61.202 Base-Backbone interact. energy: -0.303 local terms energy: -79.139704 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -18.082 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: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -218.010118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.010118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.316938 (E_RNA) where: Base-Base interactions energy: -144.586 where: short stacking energy: -60.386 Base-Backbone interact. energy: -0.833 local terms energy: -72.898476 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -12.536 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -207.143825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.143825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.212599 (E_RNA) where: Base-Base interactions energy: -142.156 where: short stacking energy: -52.084 Base-Backbone interact. energy: -0.262 local terms energy: -64.794432 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -11.387 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: 5 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -202.472603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.472603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.525137 (E_RNA) where: Base-Base interactions energy: -130.880 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.400 local terms energy: -71.269727 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -4.779 tors. eta vs tors. theta energy: -14.798 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -170.920629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.920629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.956479 (E_RNA) where: Base-Base interactions energy: -113.892 where: short stacking energy: -42.613 Base-Backbone interact. energy: -0.428 local terms energy: -56.636139 where: bonds (distance) C4'-P energy: -10.586 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -4.943 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -145.883930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.883930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.226192 (E_RNA) where: Base-Base interactions energy: -99.932 where: short stacking energy: -36.181 Base-Backbone interact. energy: 2.673 local terms energy: -54.967781 where: bonds (distance) C4'-P energy: -11.316 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 6.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -95.660618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.660618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.007280 (E_RNA) where: Base-Base interactions energy: -60.101 where: short stacking energy: -18.835 Base-Backbone interact. energy: -0.395 local terms energy: -44.511334 where: bonds (distance) C4'-P energy: -7.220 bonds (distance) P-C4' energy: -13.936 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: 2.582 Dist. restrs. and SS energy: 9.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -225.477185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.477185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.769446 (E_RNA) where: Base-Base interactions energy: -139.657 where: short stacking energy: -58.426 Base-Backbone interact. energy: -0.227 local terms energy: -86.549207 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -15.964 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -232.630208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.630208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.901128 (E_RNA) where: Base-Base interactions energy: -154.222 where: short stacking energy: -64.552 Base-Backbone interact. energy: -0.655 local terms energy: -78.023866 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -217.550527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.550527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.640065 (E_RNA) where: Base-Base interactions energy: -145.010 where: short stacking energy: -60.849 Base-Backbone interact. energy: -0.109 local terms energy: -73.347776 where: bonds (distance) C4'-P energy: -10.217 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -213.935822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.935822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.887034 (E_RNA) where: Base-Base interactions energy: -138.521 where: short stacking energy: -58.699 Base-Backbone interact. energy: -0.429 local terms energy: -75.937075 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -7.032 tors. eta vs tors. theta energy: -16.029 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -199.077387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.077387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.198518 (E_RNA) where: Base-Base interactions energy: -134.272 where: short stacking energy: -51.074 Base-Backbone interact. energy: -0.703 local terms energy: -64.223701 where: bonds (distance) C4'-P energy: -10.182 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -10.203 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -194.793506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.793506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.046101 (E_RNA) where: Base-Base interactions energy: -134.356 where: short stacking energy: -47.309 Base-Backbone interact. energy: -0.492 local terms energy: -60.198048 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -13.122 flat angles P-C4'-P energy: -4.103 tors. eta vs tors. theta energy: -9.525 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: 187 Temperature: 1.285714 Total energy: -146.491151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.491151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.238529 (E_RNA) where: Base-Base interactions energy: -100.811 where: short stacking energy: -41.112 Base-Backbone interact. energy: -0.670 local terms energy: -49.833009 where: bonds (distance) C4'-P energy: -10.933 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -8.943 flat angles P-C4'-P energy: -7.039 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -105.847527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.847527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.441192 (E_RNA) where: Base-Base interactions energy: -67.289 where: short stacking energy: -15.549 Base-Backbone interact. energy: -0.254 local terms energy: -44.937627 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -3.423 flat angles C4'-P-C4' energy: -10.594 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -4.859 Dist. restrs. and SS energy: 6.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -235.606476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.606476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.117282 (E_RNA) where: Base-Base interactions energy: -151.326 where: short stacking energy: -64.263 Base-Backbone interact. energy: -0.672 local terms energy: -84.119175 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -14.744 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: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -227.213402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.213402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.484229 (E_RNA) where: Base-Base interactions energy: -155.570 where: short stacking energy: -70.751 Base-Backbone interact. energy: -0.052 local terms energy: -71.862980 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -14.769 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -14.645 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.028571 Total energy: -219.787313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.787313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.844277 (E_RNA) where: Base-Base interactions energy: -138.177 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.130 local terms energy: -82.892800 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -197.729592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.729592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.320058 (E_RNA) where: Base-Base interactions energy: -134.284 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.355 local terms energy: -64.680522 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -14.879 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -201.968202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.968202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.310940 (E_RNA) where: Base-Base interactions energy: -130.989 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.377 local terms energy: -72.406689 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -14.052 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.221429 Total energy: -182.433504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.433504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.212443 (E_RNA) where: Base-Base interactions energy: -114.638 where: short stacking energy: -47.159 Base-Backbone interact. energy: -0.216 local terms energy: -69.357823 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.285714 Total energy: -158.038095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.038095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.402924 (E_RNA) where: Base-Base interactions energy: -102.638 where: short stacking energy: -45.536 Base-Backbone interact. energy: -0.885 local terms energy: -61.879940 where: bonds (distance) C4'-P energy: -14.018 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 7.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -118.572132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.572132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.248393 (E_RNA) where: Base-Base interactions energy: -84.961 where: short stacking energy: -32.176 Base-Backbone interact. energy: -0.226 local terms energy: -45.172220 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: 0.972 tors. eta vs tors. theta energy: -5.274 Dist. restrs. and SS energy: 10.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -229.127599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.127599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.168111 (E_RNA) where: Base-Base interactions energy: -157.074 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.826 local terms energy: -71.268273 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -12.863 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -15.051 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: 189 Temperature: 0.964286 Total energy: -218.690699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.690699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.502306 (E_RNA) where: Base-Base interactions energy: -143.003 where: short stacking energy: -66.609 Base-Backbone interact. energy: -0.133 local terms energy: -77.272707 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -212.120252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.120252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.343878 (E_RNA) where: Base-Base interactions energy: -147.337 where: short stacking energy: -63.608 Base-Backbone interact. energy: -0.124 local terms energy: -64.882444 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -209.297067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.297067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.367383 (E_RNA) where: Base-Base interactions energy: -127.838 where: short stacking energy: -55.465 Base-Backbone interact. energy: 0.433 local terms energy: -82.961917 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -17.802 Dist. restrs. and SS energy: 1.070 (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: 1 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -193.668136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.668136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.257527 (E_RNA) where: Base-Base interactions energy: -126.660 where: short stacking energy: -46.388 Base-Backbone interact. energy: -0.322 local terms energy: -68.038276 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -8.582 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -162.674197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.674197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.203727 (E_RNA) where: Base-Base interactions energy: -105.083 where: short stacking energy: -39.418 Base-Backbone interact. energy: -0.202 local terms energy: -63.918181 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -11.353 flat angles P-C4'-P energy: -9.420 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -184.676155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.676155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.072623 (E_RNA) where: Base-Base interactions energy: -129.122 where: short stacking energy: -53.780 Base-Backbone interact. energy: 0.205 local terms energy: -57.662577 where: bonds (distance) C4'-P energy: -5.260 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -14.220 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -111.953038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.953038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.334081 (E_RNA) where: Base-Base interactions energy: -74.222 where: short stacking energy: -21.798 Base-Backbone interact. energy: -0.301 local terms energy: -44.810539 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -12.852 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -2.104 Dist. restrs. and SS energy: 7.381 (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: 190 Temperature: 0.900000 Total energy: -234.240369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.240369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.551432 (E_RNA) where: Base-Base interactions energy: -154.060 where: short stacking energy: -64.025 Base-Backbone interact. energy: -0.697 local terms energy: -79.794581 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -11.708 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -211.463557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.463557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.752052 (E_RNA) where: Base-Base interactions energy: -145.013 where: short stacking energy: -59.991 Base-Backbone interact. energy: 0.492 local terms energy: -73.931984 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -11.751 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -221.854974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.854974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.957190 (E_RNA) where: Base-Base interactions energy: -144.601 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.402 local terms energy: -77.445566 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -207.339328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.339328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.866739 (E_RNA) where: Base-Base interactions energy: -135.654 where: short stacking energy: -53.659 Base-Backbone interact. energy: -0.422 local terms energy: -72.790526 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -13.431 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -200.221192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.221192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.869008 (E_RNA) where: Base-Base interactions energy: -130.139 where: short stacking energy: -55.424 Base-Backbone interact. energy: 3.336 local terms energy: -75.285378 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -148.551240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.551240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.992355 (E_RNA) where: Base-Base interactions energy: -89.413 where: short stacking energy: -34.797 Base-Backbone interact. energy: -0.514 local terms energy: -62.754894 where: bonds (distance) C4'-P energy: -11.392 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -190.138950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.138950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.960990 (E_RNA) where: Base-Base interactions energy: -130.695 where: short stacking energy: -49.101 Base-Backbone interact. energy: -0.811 local terms energy: -59.454417 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -11.468 flat angles P-C4'-P energy: -8.634 tors. eta vs tors. theta energy: -10.219 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: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -104.742376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.742376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.117138 (E_RNA) where: Base-Base interactions energy: -78.130 where: short stacking energy: -13.614 Base-Backbone interact. energy: -0.566 local terms energy: -35.694722 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -5.675 flat angles P-C4'-P energy: -3.667 tors. eta vs tors. theta energy: -2.668 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -241.644980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.644980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.173057 (E_RNA) where: Base-Base interactions energy: -153.882 where: short stacking energy: -63.829 Base-Backbone interact. energy: -1.453 local terms energy: -86.838180 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -17.911 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -218.012516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.012516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.186219 (E_RNA) where: Base-Base interactions energy: -146.186 where: short stacking energy: -57.114 Base-Backbone interact. energy: -0.348 local terms energy: -72.104891 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -214.959063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.959063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.404116 (E_RNA) where: Base-Base interactions energy: -144.335 where: short stacking energy: -56.537 Base-Backbone interact. energy: -0.226 local terms energy: -72.393762 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.550 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -211.144641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.144641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.584138 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -61.675 Base-Backbone interact. energy: -0.490 local terms energy: -68.315379 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -197.902286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.902286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.397750 (E_RNA) where: Base-Base interactions energy: -132.493 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.244 local terms energy: -71.106510 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -9.852 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.446 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -201.584738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.584738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.291783 (E_RNA) where: Base-Base interactions energy: -138.435 where: short stacking energy: -54.406 Base-Backbone interact. energy: -0.731 local terms energy: -63.126353 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -10.122 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -150.157337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.157337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.962170 (E_RNA) where: Base-Base interactions energy: -102.041 where: short stacking energy: -36.282 Base-Backbone interact. energy: -0.407 local terms energy: -50.514430 where: bonds (distance) C4'-P energy: -8.121 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -10.398 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 2.805 (S_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: 191 Temperature: 1.350000 Total energy: -95.364343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.364343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.470535 (E_RNA) where: Base-Base interactions energy: -59.377 where: short stacking energy: -15.875 Base-Backbone interact. energy: 0.204 local terms energy: -44.847906 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -227.832623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.832623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475848 (E_RNA) where: Base-Base interactions energy: -145.269 where: short stacking energy: -63.619 Base-Backbone interact. energy: -0.190 local terms energy: -83.299057 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -224.896597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.896597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.565909 (E_RNA) where: Base-Base interactions energy: -147.251 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.597 local terms energy: -77.717387 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -209.662525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.662525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.862415 (E_RNA) where: Base-Base interactions energy: -133.196 where: short stacking energy: -53.480 Base-Backbone interact. energy: -0.095 local terms energy: -77.152222 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -216.579802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.579802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.695855 (E_RNA) where: Base-Base interactions energy: -144.382 where: short stacking energy: -54.399 Base-Backbone interact. energy: -0.112 local terms energy: -72.201928 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -5.279 tors. eta vs tors. theta energy: -14.392 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: 3 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -191.455351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.455351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.699076 (E_RNA) where: Base-Base interactions energy: -128.673 where: short stacking energy: -47.018 Base-Backbone interact. energy: -0.343 local terms energy: -62.683663 where: bonds (distance) C4'-P energy: -9.400 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -7.641 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: 192 Temperature: 1.221429 Total energy: -191.081340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.081340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.022934 (E_RNA) where: Base-Base interactions energy: -128.444 where: short stacking energy: -51.862 Base-Backbone interact. energy: -0.571 local terms energy: -63.008592 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -142.110515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.110515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.710689 (E_RNA) where: Base-Base interactions energy: -98.328 where: short stacking energy: -33.818 Base-Backbone interact. energy: 1.578 local terms energy: -53.774067 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -4.448 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 6.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -86.978710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.978710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.225816 (E_RNA) where: Base-Base interactions energy: -59.891 where: short stacking energy: -15.252 Base-Backbone interact. energy: 5.138 local terms energy: -43.472401 where: bonds (distance) C4'-P energy: -13.587 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -9.277 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: 4.547 Dist. restrs. and SS energy: 11.247 (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: 5 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -233.599141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.599141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.782080 (E_RNA) where: Base-Base interactions energy: -155.075 where: short stacking energy: -64.391 Base-Backbone interact. energy: -0.939 local terms energy: -78.554389 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -220.184746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.184746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.435725 (E_RNA) where: Base-Base interactions energy: -140.829 where: short stacking energy: -56.380 Base-Backbone interact. energy: -0.772 local terms energy: -78.835465 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -12.960 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -15.902 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: 8 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -214.063305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.063305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.264574 (E_RNA) where: Base-Base interactions energy: -138.256 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.194 local terms energy: -78.625643 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -16.619 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -190.998490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.998490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.822223 (E_RNA) where: Base-Base interactions energy: -128.346 where: short stacking energy: -47.212 Base-Backbone interact. energy: -0.167 local terms energy: -63.309544 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -7.092 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -198.014326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.014326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.225750 (E_RNA) where: Base-Base interactions energy: -133.173 where: short stacking energy: -54.286 Base-Backbone interact. energy: -0.320 local terms energy: -67.327047 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -5.495 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -183.080324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.080324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.820838 (E_RNA) where: Base-Base interactions energy: -120.590 where: short stacking energy: -46.137 Base-Backbone interact. energy: -0.383 local terms energy: -62.847586 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -8.672 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: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -135.518242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.518242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.104142 (E_RNA) where: Base-Base interactions energy: -87.783 where: short stacking energy: -32.283 Base-Backbone interact. energy: -0.211 local terms energy: -57.110162 where: bonds (distance) C4'-P energy: -11.695 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -13.187 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 9.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -78.385200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.385200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.215827 (E_RNA) where: Base-Base interactions energy: -61.828 where: short stacking energy: -20.932 Base-Backbone interact. energy: -0.445 local terms energy: -26.943007 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -10.388 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -0.314 tors. eta vs tors. theta energy: 5.788 Dist. restrs. and SS energy: 10.831 (S_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: 194 Temperature: 0.900000 Total energy: -231.085298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.085298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.561954 (E_RNA) where: Base-Base interactions energy: -155.172 where: short stacking energy: -69.067 Base-Backbone interact. energy: -0.754 local terms energy: -75.635772 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -15.081 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: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -220.406017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.406017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.872444 (E_RNA) where: Base-Base interactions energy: -148.541 where: short stacking energy: -61.577 Base-Backbone interact. energy: 0.476 local terms energy: -72.807468 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -13.987 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -217.129889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.129889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.251002 (E_RNA) where: Base-Base interactions energy: -141.278 where: short stacking energy: -57.931 Base-Backbone interact. energy: -0.124 local terms energy: -78.029213 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -191.663266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.663266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.348676 (E_RNA) where: Base-Base interactions energy: -133.646 where: short stacking energy: -47.892 Base-Backbone interact. energy: -0.105 local terms energy: -58.597291 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -9.909 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: 5, replica: 1 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -197.361871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.361871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.553437 (E_RNA) where: Base-Base interactions energy: -128.334 where: short stacking energy: -53.246 Base-Backbone interact. energy: -0.916 local terms energy: -68.344853 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -184.552910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.552910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.725353 (E_RNA) where: Base-Base interactions energy: -121.999 where: short stacking energy: -41.689 Base-Backbone interact. energy: -0.299 local terms energy: -63.431462 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -11.097 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -131.847833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.847833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.284235 (E_RNA) where: Base-Base interactions energy: -88.104 where: short stacking energy: -33.280 Base-Backbone interact. energy: -0.352 local terms energy: -51.087888 where: bonds (distance) C4'-P energy: -9.191 bonds (distance) P-C4' energy: -14.739 flat angles C4'-P-C4' energy: -11.612 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -95.610961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.610961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197874 (E_RNA) where: Base-Base interactions energy: -45.676 where: short stacking energy: -16.976 Base-Backbone interact. energy: -1.373 local terms energy: -56.148674 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -228.224069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.429570 (E_RNA) where: Base-Base interactions energy: -144.947 where: short stacking energy: -66.524 Base-Backbone interact. energy: -0.543 local terms energy: -83.940364 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -221.806897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.806897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.346401 (E_RNA) where: Base-Base interactions energy: -144.453 where: short stacking energy: -62.926 Base-Backbone interact. energy: -0.410 local terms energy: -77.744474 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -15.078 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -211.666127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.666127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.775519 (E_RNA) where: Base-Base interactions energy: -143.161 where: short stacking energy: -56.531 Base-Backbone interact. energy: -0.623 local terms energy: -67.991770 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -203.913822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.913822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.148004 (E_RNA) where: Base-Base interactions energy: -136.273 where: short stacking energy: -53.435 Base-Backbone interact. energy: 1.242 local terms energy: -69.117256 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -16.661 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -13.046 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: 3 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -187.030342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.030342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.543658 (E_RNA) where: Base-Base interactions energy: -131.087 where: short stacking energy: -56.131 Base-Backbone interact. energy: -0.189 local terms energy: -56.267656 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -3.575 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -190.699012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.699012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.227021 (E_RNA) where: Base-Base interactions energy: -130.287 where: short stacking energy: -50.808 Base-Backbone interact. energy: -0.414 local terms energy: -60.563305 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -10.627 flat angles P-C4'-P energy: -2.970 tors. eta vs tors. theta energy: -15.721 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -124.134852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.134852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.656618 (E_RNA) where: Base-Base interactions energy: -88.989 where: short stacking energy: -35.131 Base-Backbone interact. energy: -0.295 local terms energy: -44.748904 where: bonds (distance) C4'-P energy: -7.712 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -12.959 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -86.344434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.344434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.681778 (E_RNA) where: Base-Base interactions energy: -55.122 where: short stacking energy: -19.129 Base-Backbone interact. energy: -0.265 local terms energy: -42.586931 where: bonds (distance) C4'-P energy: -18.093 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 11.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -230.011181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.011181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.489465 (E_RNA) where: Base-Base interactions energy: -155.340 where: short stacking energy: -62.355 Base-Backbone interact. energy: -0.292 local terms energy: -76.457325 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -220.191275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.191275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.590667 (E_RNA) where: Base-Base interactions energy: -145.714 where: short stacking energy: -65.550 Base-Backbone interact. energy: -0.372 local terms energy: -75.106031 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -9.311 tors. eta vs tors. theta energy: -15.282 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -199.393244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.393244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.581936 (E_RNA) where: Base-Base interactions energy: -131.283 where: short stacking energy: -44.694 Base-Backbone interact. energy: 0.668 local terms energy: -68.967448 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -6.809 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -212.621502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.621502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.906134 (E_RNA) where: Base-Base interactions energy: -147.254 where: short stacking energy: -55.823 Base-Backbone interact. energy: -1.130 local terms energy: -64.522364 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -10.309 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -195.881308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.881308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.235063 (E_RNA) where: Base-Base interactions energy: -132.316 where: short stacking energy: -55.080 Base-Backbone interact. energy: -0.531 local terms energy: -67.885644 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -12.341 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.498 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -175.231442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.231442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.005058 (E_RNA) where: Base-Base interactions energy: -116.713 where: short stacking energy: -49.502 Base-Backbone interact. energy: -0.259 local terms energy: -60.285573 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -14.558 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -123.038514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.038514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.625263 (E_RNA) where: Base-Base interactions energy: -79.993 where: short stacking energy: -39.416 Base-Backbone interact. energy: -0.195 local terms energy: -50.437793 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -1.859 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 7.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -86.753882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.753882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.543764 (E_RNA) where: Base-Base interactions energy: -58.891 where: short stacking energy: -10.083 Base-Backbone interact. energy: -0.227 local terms energy: -37.426056 where: bonds (distance) C4'-P energy: -6.614 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -10.554 flat angles P-C4'-P energy: -2.848 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -231.456407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.456407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.746943 (E_RNA) where: Base-Base interactions energy: -151.893 where: short stacking energy: -66.591 Base-Backbone interact. energy: -0.170 local terms energy: -80.572876 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -221.776450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.776450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.193853 (E_RNA) where: Base-Base interactions energy: -146.281 where: short stacking energy: -61.975 Base-Backbone interact. energy: -0.604 local terms energy: -77.299893 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -13.237 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -202.728089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.728089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.995455 (E_RNA) where: Base-Base interactions energy: -135.591 where: short stacking energy: -50.826 Base-Backbone interact. energy: -0.322 local terms energy: -69.139763 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -14.034 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -203.183189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.183189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.103427 (E_RNA) where: Base-Base interactions energy: -133.880 where: short stacking energy: -54.793 Base-Backbone interact. energy: -0.339 local terms energy: -72.627420 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -8.454 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.743 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -181.422485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.422485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.187715 (E_RNA) where: Base-Base interactions energy: -121.674 where: short stacking energy: -49.542 Base-Backbone interact. energy: -1.235 local terms energy: -59.278966 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -206.094176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.094176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.563463 (E_RNA) where: Base-Base interactions energy: -139.124 where: short stacking energy: -57.208 Base-Backbone interact. energy: 0.597 local terms energy: -68.036883 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -10.373 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -13.246 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: 2 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -174.453164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.453164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.909186 (E_RNA) where: Base-Base interactions energy: -108.078 where: short stacking energy: -36.073 Base-Backbone interact. energy: -0.465 local terms energy: -67.517709 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -104.471934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.471934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.431527 (E_RNA) where: Base-Base interactions energy: -66.302 where: short stacking energy: -16.210 Base-Backbone interact. energy: -0.174 local terms energy: -50.956139 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -11.661 flat angles P-C4'-P energy: -5.485 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 12.960 (S_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: 198 Temperature: 0.900000 Total energy: -242.978630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.978630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.126761 (E_RNA) where: Base-Base interactions energy: -160.363 where: short stacking energy: -74.647 Base-Backbone interact. energy: -0.214 local terms energy: -82.783559 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -228.138068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.138068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.419399 (E_RNA) where: Base-Base interactions energy: -151.094 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.126 local terms energy: -78.385874 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -14.717 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -204.667480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.667480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.715481 (E_RNA) where: Base-Base interactions energy: -132.353 where: short stacking energy: -52.747 Base-Backbone interact. energy: -0.512 local terms energy: -73.491813 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -194.726453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.726453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.879076 (E_RNA) where: Base-Base interactions energy: -132.897 where: short stacking energy: -51.365 Base-Backbone interact. energy: -0.418 local terms energy: -64.106578 where: bonds (distance) C4'-P energy: -10.481 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -11.817 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.543 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -196.751862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.751862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.983008 (E_RNA) where: Base-Base interactions energy: -127.285 where: short stacking energy: -44.975 Base-Backbone interact. energy: -0.189 local terms energy: -70.051907 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -17.217 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -13.836 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -163.137891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.137891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.382927 (E_RNA) where: Base-Base interactions energy: -113.551 where: short stacking energy: -44.814 Base-Backbone interact. energy: -0.650 local terms energy: -53.408729 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -6.509 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -179.677784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.677784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.552393 (E_RNA) where: Base-Base interactions energy: -120.099 where: short stacking energy: -51.702 Base-Backbone interact. energy: -0.408 local terms energy: -61.497964 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -8.183 flat angles C4'-P-C4' energy: -14.748 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -106.105004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.105004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.711663 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -18.548 Base-Backbone interact. energy: -0.695 local terms energy: -44.138651 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -7.319 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 7.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -232.194997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.194997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.653133 (E_RNA) where: Base-Base interactions energy: -150.024 where: short stacking energy: -61.855 Base-Backbone interact. energy: -0.508 local terms energy: -82.121001 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -17.192 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -16.958 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -221.184257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.184257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.571120 (E_RNA) where: Base-Base interactions energy: -146.444 where: short stacking energy: -59.696 Base-Backbone interact. energy: -0.257 local terms energy: -75.425720 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -14.353 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -216.954192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.954192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.653400 (E_RNA) where: Base-Base interactions energy: -142.186 where: short stacking energy: -58.109 Base-Backbone interact. energy: -0.667 local terms energy: -74.799781 where: bonds (distance) C4'-P energy: -14.890 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -19.309 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -214.725301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.725301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.222660 (E_RNA) where: Base-Base interactions energy: -133.781 where: short stacking energy: -58.882 Base-Backbone interact. energy: -0.704 local terms energy: -82.283073 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -16.153 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -187.089401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.089401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.800490 (E_RNA) where: Base-Base interactions energy: -132.807 where: short stacking energy: -51.224 Base-Backbone interact. energy: -0.201 local terms energy: -59.430322 where: bonds (distance) C4'-P energy: -8.368 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -170.349086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.349086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.842024 (E_RNA) where: Base-Base interactions energy: -124.787 where: short stacking energy: -43.339 Base-Backbone interact. energy: -0.156 local terms energy: -46.899770 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -12.060 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 1.493 (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: 199 Temperature: 1.285714 Total energy: -146.281216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.281216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.448817 (E_RNA) where: Base-Base interactions energy: -105.667 where: short stacking energy: -37.034 Base-Backbone interact. energy: 0.906 local terms energy: -44.688023 where: bonds (distance) C4'-P energy: -6.663 bonds (distance) P-C4' energy: -9.659 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 3.168 (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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -133.702835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.702835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.618476 (E_RNA) where: Base-Base interactions energy: -93.125 where: short stacking energy: -35.771 Base-Backbone interact. energy: -0.043 local terms energy: -45.451360 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -12.427 flat angles C4'-P-C4' energy: -9.727 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -3.543 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -220.711988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.711988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.773414 (E_RNA) where: Base-Base interactions energy: -148.491 where: short stacking energy: -66.289 Base-Backbone interact. energy: 0.211 local terms energy: -72.494238 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -7.239 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -222.032239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.032239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.182554 (E_RNA) where: Base-Base interactions energy: -139.675 where: short stacking energy: -51.311 Base-Backbone interact. energy: -0.332 local terms energy: -82.175679 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -222.618831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.618831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.655952 (E_RNA) where: Base-Base interactions energy: -153.198 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.092 local terms energy: -69.674423 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -211.555618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.555618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.182300 (E_RNA) where: Base-Base interactions energy: -140.735 where: short stacking energy: -57.475 Base-Backbone interact. energy: -0.523 local terms energy: -71.229883 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -14.096 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -16.781 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -193.217973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.217973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.302598 (E_RNA) where: Base-Base interactions energy: -127.740 where: short stacking energy: -42.579 Base-Backbone interact. energy: 0.007 local terms energy: -66.511284 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.942 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -172.376009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.376009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.903162 (E_RNA) where: Base-Base interactions energy: -122.616 where: short stacking energy: -43.844 Base-Backbone interact. energy: -0.218 local terms energy: -54.747982 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -112.949256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.949256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.836637 (E_RNA) where: Base-Base interactions energy: -77.874 where: short stacking energy: -34.016 Base-Backbone interact. energy: -0.309 local terms energy: -47.758468 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -13.298 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -7.780 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 12.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -142.235079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.235079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.347598 (E_RNA) where: Base-Base interactions energy: -83.032 where: short stacking energy: -35.656 Base-Backbone interact. energy: -0.222 local terms energy: -66.093621 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -5.891 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 7.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -220.330245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.330245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.375647 (E_RNA) where: Base-Base interactions energy: -148.023 where: short stacking energy: -60.224 Base-Backbone interact. energy: -0.290 local terms energy: -72.062688 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -13.041 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: 201 Temperature: 0.964286 Total energy: -230.804877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.804877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.963912 (E_RNA) where: Base-Base interactions energy: -153.522 where: short stacking energy: -68.298 Base-Backbone interact. energy: -0.041 local terms energy: -77.401369 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -11.594 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -218.356970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.356970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.907340 (E_RNA) where: Base-Base interactions energy: -151.448 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.424 local terms energy: -68.099702 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -207.847104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.847104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.939619 (E_RNA) where: Base-Base interactions energy: -145.178 where: short stacking energy: -57.588 Base-Backbone interact. energy: -0.498 local terms energy: -62.263639 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -12.293 tors. eta vs tors. theta energy: -13.182 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: 1 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -190.661224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.661224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.888999 (E_RNA) where: Base-Base interactions energy: -119.853 where: short stacking energy: -41.661 Base-Backbone interact. energy: -0.295 local terms energy: -71.523720 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -10.936 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -184.964062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.964062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.977059 (E_RNA) where: Base-Base interactions energy: -116.561 where: short stacking energy: -40.624 Base-Backbone interact. energy: -0.164 local terms energy: -69.252229 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -99.801497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.801497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.120476 (E_RNA) where: Base-Base interactions energy: -66.265 where: short stacking energy: -21.615 Base-Backbone interact. energy: -0.118 local terms energy: -40.737265 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -9.284 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -4.834 tors. eta vs tors. theta energy: -5.727 Dist. restrs. and SS energy: 7.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -151.834351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.834351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.986765 (E_RNA) where: Base-Base interactions energy: -103.606 where: short stacking energy: -41.978 Base-Backbone interact. energy: -0.317 local terms energy: -51.064010 where: bonds (distance) C4'-P energy: -10.186 bonds (distance) P-C4' energy: -12.083 flat angles C4'-P-C4' energy: -11.069 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 3.152 (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: 202 Temperature: 0.900000 Total energy: -231.332053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.332053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.438270 (E_RNA) where: Base-Base interactions energy: -148.809 where: short stacking energy: -61.338 Base-Backbone interact. energy: -0.176 local terms energy: -82.453276 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.418 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -16.767 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -208.000781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.000781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.177029 (E_RNA) where: Base-Base interactions energy: -137.270 where: short stacking energy: -49.064 Base-Backbone interact. energy: -0.454 local terms energy: -70.864209 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -8.763 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -219.937678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.937678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.347677 (E_RNA) where: Base-Base interactions energy: -145.089 where: short stacking energy: -61.350 Base-Backbone interact. energy: -0.750 local terms energy: -75.261558 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -218.246708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.246708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.349104 (E_RNA) where: Base-Base interactions energy: -149.940 where: short stacking energy: -57.308 Base-Backbone interact. energy: 0.061 local terms energy: -68.469596 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -14.162 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -12.809 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: 2 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -184.568779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.568779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.833446 (E_RNA) where: Base-Base interactions energy: -122.975 where: short stacking energy: -47.674 Base-Backbone interact. energy: -0.217 local terms energy: -62.641348 where: bonds (distance) C4'-P energy: -9.979 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 202 Temperature: 1.221429 Total energy: -185.565159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.565159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.810665 (E_RNA) where: Base-Base interactions energy: -126.664 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.559 local terms energy: -58.587977 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -15.148 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -9.739 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -146.098804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.098804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.948749 (E_RNA) where: Base-Base interactions energy: -102.251 where: short stacking energy: -34.295 Base-Backbone interact. energy: -0.120 local terms energy: -47.577341 where: bonds (distance) C4'-P energy: -8.626 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -10.081 flat angles P-C4'-P energy: -5.471 tors. eta vs tors. theta energy: -6.676 Dist. restrs. and SS energy: 3.850 (S_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: 1.350000 Total energy: -106.188521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.188521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.304454 (E_RNA) where: Base-Base interactions energy: -55.783 where: short stacking energy: -27.838 Base-Backbone interact. energy: -0.019 local terms energy: -63.503015 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -12.766 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 13.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -238.927051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.927051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.010366 (E_RNA) where: Base-Base interactions energy: -157.528 where: short stacking energy: -67.483 Base-Backbone interact. energy: -0.091 local terms energy: -81.391492 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -17.980 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: 5 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -225.102214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.102214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.510590 (E_RNA) where: Base-Base interactions energy: -150.160 where: short stacking energy: -63.686 Base-Backbone interact. energy: 0.601 local terms energy: -75.952170 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -17.802 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: 8 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -207.781582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.781582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.201427 (E_RNA) where: Base-Base interactions energy: -145.264 where: short stacking energy: -53.865 Base-Backbone interact. energy: -0.423 local terms energy: -62.514632 where: bonds (distance) C4'-P energy: -14.205 bonds (distance) P-C4' energy: -6.265 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -206.407377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.407377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.088292 (E_RNA) where: Base-Base interactions energy: -135.097 where: short stacking energy: -57.643 Base-Backbone interact. energy: -0.437 local terms energy: -71.555004 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -10.661 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -189.369780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.369780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.082536 (E_RNA) where: Base-Base interactions energy: -128.148 where: short stacking energy: -51.122 Base-Backbone interact. energy: 1.005 local terms energy: -62.939187 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -14.923 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -182.142743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.142743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.558143 (E_RNA) where: Base-Base interactions energy: -123.014 where: short stacking energy: -41.381 Base-Backbone interact. energy: -0.362 local terms energy: -59.934729 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 203 Temperature: 1.285714 Total energy: -156.552024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.552024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.264752 (E_RNA) where: Base-Base interactions energy: -120.523 where: short stacking energy: -36.159 Base-Backbone interact. energy: -0.052 local terms energy: -41.282786 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -11.381 flat angles C4'-P-C4' energy: -8.096 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -88.151324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.151324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.301305 (E_RNA) where: Base-Base interactions energy: -49.775 where: short stacking energy: -11.540 Base-Backbone interact. energy: -0.216 local terms energy: -51.249896 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -8.291 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.939 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -232.225095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.225095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.479134 (E_RNA) where: Base-Base interactions energy: -149.707 where: short stacking energy: -61.953 Base-Backbone interact. energy: 0.491 local terms energy: -83.262697 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -230.666340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.666340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.750330 (E_RNA) where: Base-Base interactions energy: -148.930 where: short stacking energy: -65.154 Base-Backbone interact. energy: -0.150 local terms energy: -81.669904 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -17.474 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: 8 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -218.569245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.569245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.971883 (E_RNA) where: Base-Base interactions energy: -144.233 where: short stacking energy: -57.681 Base-Backbone interact. energy: -0.883 local terms energy: -74.112920 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -17.635 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -208.971417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.971417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.003936 (E_RNA) where: Base-Base interactions energy: -142.230 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.290 local terms energy: -67.484465 where: bonds (distance) C4'-P energy: -11.387 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 1.033 (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: 4 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -191.304507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.304507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.122328 (E_RNA) where: Base-Base interactions energy: -126.669 where: short stacking energy: -50.298 Base-Backbone interact. energy: -0.321 local terms energy: -65.132308 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -180.168402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.168402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.462252 (E_RNA) where: Base-Base interactions energy: -121.615 where: short stacking energy: -44.945 Base-Backbone interact. energy: -0.193 local terms energy: -61.001374 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -11.615 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -162.099886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.099886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.893071 (E_RNA) where: Base-Base interactions energy: -108.139 where: short stacking energy: -43.335 Base-Backbone interact. energy: 0.877 local terms energy: -57.630198 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 2.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -77.908476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.908476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.573865 (E_RNA) where: Base-Base interactions energy: -50.536 where: short stacking energy: -18.024 Base-Backbone interact. energy: -0.030 local terms energy: -43.007006 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -2.288 tors. eta vs tors. theta energy: 4.219 Dist. restrs. and SS energy: 15.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -232.500204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.500204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.933197 (E_RNA) where: Base-Base interactions energy: -149.323 where: short stacking energy: -65.615 Base-Backbone interact. energy: -1.046 local terms energy: -82.563956 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -19.304 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -234.291642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.291642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.469315 (E_RNA) where: Base-Base interactions energy: -159.828 where: short stacking energy: -74.028 Base-Backbone interact. energy: -0.053 local terms energy: -75.325077 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -228.588207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.588207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.275427 (E_RNA) where: Base-Base interactions energy: -148.555 where: short stacking energy: -63.513 Base-Backbone interact. energy: -0.239 local terms energy: -81.545598 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -9.546 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -201.196940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.196940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.012378 (E_RNA) where: Base-Base interactions energy: -132.512 where: short stacking energy: -50.539 Base-Backbone interact. energy: -0.248 local terms energy: -71.632357 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -12.220 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.381 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -198.618823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.618823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.828823 (E_RNA) where: Base-Base interactions energy: -135.818 where: short stacking energy: -55.302 Base-Backbone interact. energy: 0.526 local terms energy: -63.537342 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -11.412 flat angles C4'-P-C4' energy: -11.717 flat angles P-C4'-P energy: -8.716 tors. eta vs tors. theta energy: -12.920 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: 6 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -180.639734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.639734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.418945 (E_RNA) where: Base-Base interactions energy: -127.913 where: short stacking energy: -55.712 Base-Backbone interact. energy: 1.479 local terms energy: -62.465843 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 7.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -183.451776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.451776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.035229 (E_RNA) where: Base-Base interactions energy: -130.180 where: short stacking energy: -46.990 Base-Backbone interact. energy: -0.181 local terms energy: -55.149341 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -11.358 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -86.915161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.915161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.163984 (E_RNA) where: Base-Base interactions energy: -43.370 where: short stacking energy: -28.054 Base-Backbone interact. energy: -1.025 local terms energy: -52.769095 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -4.649 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 10.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -236.479956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.479956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.957100 (E_RNA) where: Base-Base interactions energy: -160.029 where: short stacking energy: -74.388 Base-Backbone interact. energy: -0.037 local terms energy: -77.958760 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -20.243 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -225.390337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.390337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.640009 (E_RNA) where: Base-Base interactions energy: -147.439 where: short stacking energy: -62.184 Base-Backbone interact. energy: -0.763 local terms energy: -77.437486 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -16.210 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -228.637136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.637136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.696868 (E_RNA) where: Base-Base interactions energy: -149.663 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.329 local terms energy: -80.784332 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -199.730734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.140090 (E_RNA) where: Base-Base interactions energy: -128.416 where: short stacking energy: -45.048 Base-Backbone interact. energy: -0.065 local terms energy: -75.635867 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.977 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -170.000780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.000780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.506596 (E_RNA) where: Base-Base interactions energy: -107.900 where: short stacking energy: -42.744 Base-Backbone interact. energy: -0.216 local terms energy: -67.390563 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 5.506 (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: 4 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -196.261395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.261395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.547156 (E_RNA) where: Base-Base interactions energy: -134.708 where: short stacking energy: -56.260 Base-Backbone interact. energy: 1.425 local terms energy: -64.514259 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -6.983 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -12.848 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 206 Temperature: 1.285714 Total energy: -189.181181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.181181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.309813 (E_RNA) where: Base-Base interactions energy: -125.493 where: short stacking energy: -44.916 Base-Backbone interact. energy: -0.105 local terms energy: -65.253094 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -93.947986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.947986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.983900 (E_RNA) where: Base-Base interactions energy: -52.999 where: short stacking energy: -23.250 Base-Backbone interact. energy: -0.232 local terms energy: -47.752614 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -0.012 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 7.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -230.684652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.684652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.744655 (E_RNA) where: Base-Base interactions energy: -156.703 where: short stacking energy: -70.047 Base-Backbone interact. energy: -0.475 local terms energy: -74.481364 where: bonds (distance) C4'-P energy: -13.910 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -16.529 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -233.794195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.794195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.025673 (E_RNA) where: Base-Base interactions energy: -156.628 where: short stacking energy: -66.510 Base-Backbone interact. energy: -0.255 local terms energy: -81.077007 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -217.520041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.520041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.697174 (E_RNA) where: Base-Base interactions energy: -142.659 where: short stacking energy: -66.281 Base-Backbone interact. energy: -0.532 local terms energy: -74.506480 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -15.332 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: 207 Temperature: 1.092857 Total energy: -201.803026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.803026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.089825 (E_RNA) where: Base-Base interactions energy: -136.302 where: short stacking energy: -52.552 Base-Backbone interact. energy: -0.577 local terms energy: -65.210101 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -13.880 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -12.218 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: 6 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -168.724121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.724121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.348745 (E_RNA) where: Base-Base interactions energy: -107.539 where: short stacking energy: -52.471 Base-Backbone interact. energy: -0.658 local terms energy: -66.152048 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -12.409 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -206.434917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.434917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.599894 (E_RNA) where: Base-Base interactions energy: -137.190 where: short stacking energy: -58.435 Base-Backbone interact. energy: -0.229 local terms energy: -69.180912 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -15.865 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: 1 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -178.746257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.746257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.128408 (E_RNA) where: Base-Base interactions energy: -129.816 where: short stacking energy: -47.075 Base-Backbone interact. energy: -0.705 local terms energy: -49.591383 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -11.959 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -8.628 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -87.413006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.413006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.535427 (E_RNA) where: Base-Base interactions energy: -53.735 where: short stacking energy: -9.601 Base-Backbone interact. energy: -1.498 local terms energy: -47.302652 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -15.924 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: 15.122 (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: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -242.035376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.035376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.286114 (E_RNA) where: Base-Base interactions energy: -161.737 where: short stacking energy: -73.202 Base-Backbone interact. energy: -0.334 local terms energy: -80.317312 where: bonds (distance) C4'-P energy: -8.853 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -17.956 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -22.354 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -218.913703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.913703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.022792 (E_RNA) where: Base-Base interactions energy: -147.020 where: short stacking energy: -60.352 Base-Backbone interact. energy: -0.100 local terms energy: -73.455186 where: bonds (distance) C4'-P energy: -10.628 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -210.875382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.875382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.349998 (E_RNA) where: Base-Base interactions energy: -145.989 where: short stacking energy: -56.809 Base-Backbone interact. energy: -0.346 local terms energy: -65.831126 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -14.114 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -216.920200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.920200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046241 (E_RNA) where: Base-Base interactions energy: -144.908 where: short stacking energy: -56.101 Base-Backbone interact. energy: -1.257 local terms energy: -70.902586 where: bonds (distance) C4'-P energy: -13.032 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -14.101 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -180.803982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.803982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.326944 (E_RNA) where: Base-Base interactions energy: -119.220 where: short stacking energy: -42.232 Base-Backbone interact. energy: -0.344 local terms energy: -61.763614 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -7.036 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -13.405 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: 6, replica: 6 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -150.545023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.545023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.154159 (E_RNA) where: Base-Base interactions energy: -96.239 where: short stacking energy: -32.245 Base-Backbone interact. energy: -0.640 local terms energy: -60.041866 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -12.032 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -179.047714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.047714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.506723 (E_RNA) where: Base-Base interactions energy: -127.296 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.478 local terms energy: -54.612609 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -10.575 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -4.157 tors. eta vs tors. theta energy: -11.641 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -86.405216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.405216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.514897 (E_RNA) where: Base-Base interactions energy: -49.137 where: short stacking energy: -15.675 Base-Backbone interact. energy: -0.598 local terms energy: -46.780322 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -11.589 flat angles P-C4'-P energy: -3.438 tors. eta vs tors. theta energy: 0.663 Dist. restrs. and SS energy: 10.110 (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: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -235.734751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.734751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.993440 (E_RNA) where: Base-Base interactions energy: -154.462 where: short stacking energy: -63.881 Base-Backbone interact. energy: -0.406 local terms energy: -82.264304 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -18.772 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -223.279768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.279768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.354476 (E_RNA) where: Base-Base interactions energy: -150.224 where: short stacking energy: -64.715 Base-Backbone interact. energy: -0.042 local terms energy: -74.705069 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -17.428 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -213.891115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.891115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.511950 (E_RNA) where: Base-Base interactions energy: -140.270 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.326 local terms energy: -73.928993 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: -15.153 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -204.230515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.230515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.354562 (E_RNA) where: Base-Base interactions energy: -132.661 where: short stacking energy: -46.632 Base-Backbone interact. energy: -0.546 local terms energy: -71.146647 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -12.698 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -176.596368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.596368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.610829 (E_RNA) where: Base-Base interactions energy: -121.763 where: short stacking energy: -44.485 Base-Backbone interact. energy: -0.847 local terms energy: -55.204388 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -11.967 flat angles P-C4'-P energy: -3.227 tors. eta vs tors. theta energy: -11.377 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -160.106817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.106817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.723266 (E_RNA) where: Base-Base interactions energy: -105.193 where: short stacking energy: -37.489 Base-Backbone interact. energy: -0.157 local terms energy: -57.672187 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -8.175 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -146.463782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.463782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.925296 (E_RNA) where: Base-Base interactions energy: -101.447 where: short stacking energy: -34.534 Base-Backbone interact. energy: 0.041 local terms energy: -51.519066 where: bonds (distance) C4'-P energy: -8.347 bonds (distance) P-C4' energy: -13.318 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -6.587 Dist. restrs. and SS energy: 6.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -122.898001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.898001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.412386 (E_RNA) where: Base-Base interactions energy: -73.942 where: short stacking energy: -18.670 Base-Backbone interact. energy: 0.161 local terms energy: -53.631760 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 4.514 (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: 8 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -237.086506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.086506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.466872 (E_RNA) where: Base-Base interactions energy: -159.116 where: short stacking energy: -65.780 Base-Backbone interact. energy: -0.494 local terms energy: -79.665787 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -216.130397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.130397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.299035 (E_RNA) where: Base-Base interactions energy: -143.411 where: short stacking energy: -60.443 Base-Backbone interact. energy: -0.166 local terms energy: -73.803668 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -16.619 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -15.041 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -199.713013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.713013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.941825 (E_RNA) where: Base-Base interactions energy: -133.784 where: short stacking energy: -52.882 Base-Backbone interact. energy: -0.184 local terms energy: -65.973780 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -13.312 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -12.824 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -204.046064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.046064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.319229 (E_RNA) where: Base-Base interactions energy: -134.943 where: short stacking energy: -47.995 Base-Backbone interact. energy: -0.381 local terms energy: -68.994573 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -11.262 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -184.990023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.990023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.326414 (E_RNA) where: Base-Base interactions energy: -119.044 where: short stacking energy: -42.139 Base-Backbone interact. energy: -0.210 local terms energy: -66.269074 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -179.502302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.502302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.667118 (E_RNA) where: Base-Base interactions energy: -110.103 where: short stacking energy: -39.511 Base-Backbone interact. energy: -0.439 local terms energy: -70.125912 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -11.654 Dist. restrs. and SS energy: 1.165 (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: 210 Temperature: 1.285714 Total energy: -121.943943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.943943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.426487 (E_RNA) where: Base-Base interactions energy: -64.022 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.258 local terms energy: -68.146081 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -13.395 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 10.483 (S_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: 210 Temperature: 1.350000 Total energy: -114.884390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.884390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.511652 (E_RNA) where: Base-Base interactions energy: -76.345 where: short stacking energy: -31.448 Base-Backbone interact. energy: 0.087 local terms energy: -46.253405 where: bonds (distance) C4'-P energy: -6.141 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -11.636 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 7.627 (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: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -230.510452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.510452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.716128 (E_RNA) where: Base-Base interactions energy: -158.342 where: short stacking energy: -63.715 Base-Backbone interact. energy: -0.386 local terms energy: -72.835203 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -221.239770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.239770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.361246 (E_RNA) where: Base-Base interactions energy: -143.506 where: short stacking energy: -58.366 Base-Backbone interact. energy: -0.171 local terms energy: -79.269009 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -201.302802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.302802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.384058 (E_RNA) where: Base-Base interactions energy: -134.507 where: short stacking energy: -50.320 Base-Backbone interact. energy: -0.256 local terms energy: -66.621144 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -13.134 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -209.014542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.014542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.408721 (E_RNA) where: Base-Base interactions energy: -134.573 where: short stacking energy: -57.217 Base-Backbone interact. energy: -0.343 local terms energy: -74.493097 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -15.780 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -192.337426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.337426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.691602 (E_RNA) where: Base-Base interactions energy: -136.100 where: short stacking energy: -51.888 Base-Backbone interact. energy: -0.474 local terms energy: -57.858627 where: bonds (distance) C4'-P energy: -11.370 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -10.727 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -178.070996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.070996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.910405 (E_RNA) where: Base-Base interactions energy: -108.296 where: short stacking energy: -40.523 Base-Backbone interact. energy: -0.712 local terms energy: -72.998956 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -12.219 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -112.983949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.983949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.134190 (E_RNA) where: Base-Base interactions energy: -68.564 where: short stacking energy: -27.298 Base-Backbone interact. energy: -0.750 local terms energy: -52.820326 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: 0.107 Dist. restrs. and SS energy: 9.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -104.253753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.253753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.237953 (E_RNA) where: Base-Base interactions energy: -77.044 where: short stacking energy: -35.298 Base-Backbone interact. energy: 1.072 local terms energy: -39.265822 where: bonds (distance) C4'-P energy: -7.997 bonds (distance) P-C4' energy: -13.291 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -0.628 Dist. restrs. and SS energy: 10.984 (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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -236.820572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.820572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.827666 (E_RNA) where: Base-Base interactions energy: -154.761 where: short stacking energy: -66.176 Base-Backbone interact. energy: -0.005 local terms energy: -83.031293 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -14.063 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -230.225452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.225452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.671517 (E_RNA) where: Base-Base interactions energy: -154.098 where: short stacking energy: -66.734 Base-Backbone interact. energy: -0.390 local terms energy: -76.575066 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -211.670607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.670607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.764754 (E_RNA) where: Base-Base interactions energy: -133.117 where: short stacking energy: -54.166 Base-Backbone interact. energy: -0.077 local terms energy: -78.569986 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -12.304 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: 4 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -194.733697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.733697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.202282 (E_RNA) where: Base-Base interactions energy: -126.878 where: short stacking energy: -43.211 Base-Backbone interact. energy: 2.112 local terms energy: -70.436696 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -12.504 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: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -189.175933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.175933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.969544 (E_RNA) where: Base-Base interactions energy: -133.341 where: short stacking energy: -52.168 Base-Backbone interact. energy: -0.416 local terms energy: -56.211857 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -10.992 tors. eta vs tors. theta energy: -7.636 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -174.714134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.714134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.722933 (E_RNA) where: Base-Base interactions energy: -114.219 where: short stacking energy: -47.777 Base-Backbone interact. energy: -0.390 local terms energy: -62.113949 where: bonds (distance) C4'-P energy: -11.463 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -85.367949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.367949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.983331 (E_RNA) where: Base-Base interactions energy: -45.018 where: short stacking energy: -23.730 Base-Backbone interact. energy: -0.778 local terms energy: -52.186686 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 12.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -105.337538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.337538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.713238 (E_RNA) where: Base-Base interactions energy: -73.167 where: short stacking energy: -23.614 Base-Backbone interact. energy: -0.672 local terms energy: -42.873950 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -7.133 flat angles C4'-P-C4' energy: -11.367 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 11.376 (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: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -226.655691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.655691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.113940 (E_RNA) where: Base-Base interactions energy: -150.259 where: short stacking energy: -66.654 Base-Backbone interact. energy: 0.849 local terms energy: -77.704010 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -18.328 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -211.490055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.490055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.813344 (E_RNA) where: Base-Base interactions energy: -138.999 where: short stacking energy: -52.120 Base-Backbone interact. energy: -0.129 local terms energy: -72.684822 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -15.790 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -214.015018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.015018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.365625 (E_RNA) where: Base-Base interactions energy: -137.816 where: short stacking energy: -62.558 Base-Backbone interact. energy: -0.401 local terms energy: -76.277156 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -18.508 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -191.873678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.873678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.997048 (E_RNA) where: Base-Base interactions energy: -128.710 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.205 local terms energy: -63.082385 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -9.558 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: 4 ===================================== Write number: 213 Temperature: 1.157143 Total energy: -188.737521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.737521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.825689 (E_RNA) where: Base-Base interactions energy: -134.424 where: short stacking energy: -50.292 Base-Backbone interact. energy: -0.738 local terms energy: -53.663626 where: bonds (distance) C4'-P energy: -13.735 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -7.949 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -171.389181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.389181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.821023 (E_RNA) where: Base-Base interactions energy: -119.134 where: short stacking energy: -49.155 Base-Backbone interact. energy: -0.058 local terms energy: -53.628719 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -7.815 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 1.432 (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: 6 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -113.151745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.151745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.988035 (E_RNA) where: Base-Base interactions energy: -65.031 where: short stacking energy: -21.728 Base-Backbone interact. energy: -0.147 local terms energy: -57.810249 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -2.582 Dist. restrs. and SS energy: 9.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -108.478546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.478546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.069500 (E_RNA) where: Base-Base interactions energy: -67.306 where: short stacking energy: -24.093 Base-Backbone interact. energy: -0.590 local terms energy: -48.173685 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -11.434 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 7.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -222.297362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.297362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351885 (E_RNA) where: Base-Base interactions energy: -145.905 where: short stacking energy: -64.498 Base-Backbone interact. energy: -0.040 local terms energy: -76.406946 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -229.548974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.548974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.292920 (E_RNA) where: Base-Base interactions energy: -150.942 where: short stacking energy: -65.559 Base-Backbone interact. energy: -0.109 local terms energy: -80.361520 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -18.668 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -19.292 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -212.163615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.163615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.498862 (E_RNA) where: Base-Base interactions energy: -138.340 where: short stacking energy: -52.321 Base-Backbone interact. energy: -0.576 local terms energy: -74.032409 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -189.017657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.017657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.282418 (E_RNA) where: Base-Base interactions energy: -123.578 where: short stacking energy: -47.025 Base-Backbone interact. energy: -0.089 local terms energy: -65.615064 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -11.319 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: 4 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -190.015912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.015912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.170423 (E_RNA) where: Base-Base interactions energy: -130.246 where: short stacking energy: -50.314 Base-Backbone interact. energy: -0.592 local terms energy: -59.331900 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -3.432 tors. eta vs tors. theta energy: -9.916 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -169.458061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.458061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.275498 (E_RNA) where: Base-Base interactions energy: -114.040 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.514 local terms energy: -57.721737 where: bonds (distance) C4'-P energy: -7.694 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 2.817 (S_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: 214 Temperature: 1.285714 Total energy: -149.571727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.571727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.541551 (E_RNA) where: Base-Base interactions energy: -103.484 where: short stacking energy: -37.727 Base-Backbone interact. energy: -1.585 local terms energy: -50.472399 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -10.836 flat angles P-C4'-P energy: -9.339 tors. eta vs tors. theta energy: -5.743 Dist. restrs. and SS energy: 5.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -114.713165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.713165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.860340 (E_RNA) where: Base-Base interactions energy: -76.069 where: short stacking energy: -34.832 Base-Backbone interact. energy: 0.343 local terms energy: -53.134907 where: bonds (distance) C4'-P energy: -7.511 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 14.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -219.142621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.142621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.683108 (E_RNA) where: Base-Base interactions energy: -142.881 where: short stacking energy: -57.636 Base-Backbone interact. energy: -0.060 local terms energy: -77.067114 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -14.247 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -234.294490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.294490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.117570 (E_RNA) where: Base-Base interactions energy: -161.530 where: short stacking energy: -72.852 Base-Backbone interact. energy: -0.106 local terms energy: -73.522234 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -8.081 tors. eta vs tors. theta energy: -15.911 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -220.231131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.231131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.436774 (E_RNA) where: Base-Base interactions energy: -143.070 where: short stacking energy: -59.849 Base-Backbone interact. energy: -0.343 local terms energy: -77.034942 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -216.347594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.347594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.646699 (E_RNA) where: Base-Base interactions energy: -141.865 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.519 local terms energy: -74.263442 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -11.747 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: 1 ===================================== Write number: 215 Temperature: 1.157143 Total energy: -201.910268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.910268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.321342 (E_RNA) where: Base-Base interactions energy: -135.659 where: short stacking energy: -53.331 Base-Backbone interact. energy: 0.280 local terms energy: -66.942854 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -13.281 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -177.092581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.092581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.682139 (E_RNA) where: Base-Base interactions energy: -118.827 where: short stacking energy: -52.697 Base-Backbone interact. energy: -0.847 local terms energy: -63.008432 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -16.348 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 5.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -169.231710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.231710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.769693 (E_RNA) where: Base-Base interactions energy: -106.562 where: short stacking energy: -46.649 Base-Backbone interact. energy: -0.397 local terms energy: -64.811067 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -10.705 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -112.002813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.002813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.482903 (E_RNA) where: Base-Base interactions energy: -73.392 where: short stacking energy: -22.474 Base-Backbone interact. energy: 0.024 local terms energy: -45.114364 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -4.129 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: 1.874 Dist. restrs. and SS energy: 6.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -223.583484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.583484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.612760 (E_RNA) where: Base-Base interactions energy: -145.271 where: short stacking energy: -61.906 Base-Backbone interact. energy: -0.037 local terms energy: -78.304186 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -15.162 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: 3 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -220.189944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.189944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.581511 (E_RNA) where: Base-Base interactions energy: -149.837 where: short stacking energy: -65.163 Base-Backbone interact. energy: -0.142 local terms energy: -70.902270 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -15.575 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -213.768249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.768249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.998490 (E_RNA) where: Base-Base interactions energy: -143.457 where: short stacking energy: -55.427 Base-Backbone interact. energy: -0.181 local terms energy: -70.978962 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -12.764 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -209.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.159138 (E_RNA) where: Base-Base interactions energy: -137.660 where: short stacking energy: -56.740 Base-Backbone interact. energy: -0.605 local terms energy: -71.893645 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -11.793 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: 5 ===================================== Write number: 216 Temperature: 1.157143 Total energy: -178.637355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.637355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.665941 (E_RNA) where: Base-Base interactions energy: -117.313 where: short stacking energy: -47.790 Base-Backbone interact. energy: -0.415 local terms energy: -63.937204 where: bonds (distance) C4'-P energy: -15.948 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -8.674 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -188.062801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.062801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.791694 (E_RNA) where: Base-Base interactions energy: -121.768 where: short stacking energy: -46.797 Base-Backbone interact. energy: -0.153 local terms energy: -67.214163 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -13.920 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -120.704429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.704429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.485638 (E_RNA) where: Base-Base interactions energy: -68.766 where: short stacking energy: -28.850 Base-Backbone interact. energy: -1.023 local terms energy: -56.696396 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -152.655599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.655599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.468258 (E_RNA) where: Base-Base interactions energy: -101.906 where: short stacking energy: -32.178 Base-Backbone interact. energy: -0.639 local terms energy: -51.923407 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 1.813 (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: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -221.741401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.741401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.432383 (E_RNA) where: Base-Base interactions energy: -144.742 where: short stacking energy: -64.635 Base-Backbone interact. energy: -0.090 local terms energy: -77.600152 where: bonds (distance) C4'-P energy: -11.893 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -16.710 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -215.161095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.161095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.406714 (E_RNA) where: Base-Base interactions energy: -140.604 where: short stacking energy: -60.617 Base-Backbone interact. energy: -0.147 local terms energy: -74.655883 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -12.606 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -211.149843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.149843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.714468 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -60.062 Base-Backbone interact. energy: -0.085 local terms energy: -77.100688 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -18.767 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.384 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -190.769080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.769080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.521446 (E_RNA) where: Base-Base interactions energy: -120.984 where: short stacking energy: -49.864 Base-Backbone interact. energy: -0.957 local terms energy: -70.580846 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -194.720635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.720635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.368859 (E_RNA) where: Base-Base interactions energy: -136.499 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.626 local terms energy: -58.244401 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -10.909 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -195.226455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.226455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.441756 (E_RNA) where: Base-Base interactions energy: -124.209 where: short stacking energy: -48.564 Base-Backbone interact. energy: 0.181 local terms energy: -71.574686 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -150.014332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.014332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.672959 (E_RNA) where: Base-Base interactions energy: -93.649 where: short stacking energy: -34.327 Base-Backbone interact. energy: -0.522 local terms energy: -60.501816 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -9.456 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -10.901 Dist. restrs. and SS energy: 4.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -142.548114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.548114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.293317 (E_RNA) where: Base-Base interactions energy: -90.336 where: short stacking energy: -30.442 Base-Backbone interact. energy: -0.115 local terms energy: -57.841897 where: bonds (distance) C4'-P energy: -9.652 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -13.778 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -7.703 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -228.145583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.145583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.746638 (E_RNA) where: Base-Base interactions energy: -147.302 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.110 local terms energy: -81.335365 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.397 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -224.419453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.419453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.482879 (E_RNA) where: Base-Base interactions energy: -146.080 where: short stacking energy: -54.373 Base-Backbone interact. energy: -0.277 local terms energy: -78.408536 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -20.007 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -13.480 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -214.704972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.704972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934574 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -59.325 Base-Backbone interact. energy: 0.619 local terms energy: -81.071362 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.452 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -196.499766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.499766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.704548 (E_RNA) where: Base-Base interactions energy: -124.875 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.777 local terms energy: -72.052296 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -7.805 Dist. restrs. and SS energy: 1.205 (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: 1 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -206.201813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.201813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.571038 (E_RNA) where: Base-Base interactions energy: -124.629 where: short stacking energy: -50.240 Base-Backbone interact. energy: -0.160 local terms energy: -81.782625 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -15.876 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: 4 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -186.782060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.782060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.160726 (E_RNA) where: Base-Base interactions energy: -123.047 where: short stacking energy: -47.774 Base-Backbone interact. energy: -1.965 local terms energy: -62.149279 where: bonds (distance) C4'-P energy: -9.322 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -12.690 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: 7, replica: 7 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -137.579944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.579944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.930424 (E_RNA) where: Base-Base interactions energy: -85.614 where: short stacking energy: -23.425 Base-Backbone interact. energy: -0.643 local terms energy: -53.673456 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -1.091 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -139.665998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.665998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.356200 (E_RNA) where: Base-Base interactions energy: -82.635 where: short stacking energy: -26.453 Base-Backbone interact. energy: 0.704 local terms energy: -60.424903 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 2.690 (S_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: 219 Temperature: 0.900000 Total energy: -232.809567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.809567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.814198 (E_RNA) where: Base-Base interactions energy: -154.489 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.087 local terms energy: -79.237891 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -224.067748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.067748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.715348 (E_RNA) where: Base-Base interactions energy: -145.599 where: short stacking energy: -61.491 Base-Backbone interact. energy: -0.268 local terms energy: -79.627756 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -215.032894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.032894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.286130 (E_RNA) where: Base-Base interactions energy: -144.292 where: short stacking energy: -59.843 Base-Backbone interact. energy: 2.155 local terms energy: -73.151364 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -210.232549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.232549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.446962 (E_RNA) where: Base-Base interactions energy: -133.153 where: short stacking energy: -56.120 Base-Backbone interact. energy: -0.243 local terms energy: -77.050678 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -16.896 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: 5 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -187.481943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.481943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.276575 (E_RNA) where: Base-Base interactions energy: -127.867 where: short stacking energy: -49.997 Base-Backbone interact. energy: -0.494 local terms energy: -60.915759 where: bonds (distance) C4'-P energy: -6.999 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -186.035343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.035343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.706741 (E_RNA) where: Base-Base interactions energy: -120.149 where: short stacking energy: -42.986 Base-Backbone interact. energy: -0.648 local terms energy: -65.909414 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -12.162 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -143.462331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.462331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.822762 (E_RNA) where: Base-Base interactions energy: -84.152 where: short stacking energy: -26.914 Base-Backbone interact. energy: -0.575 local terms energy: -63.095799 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -11.615 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -6.816 Dist. restrs. and SS energy: 4.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -155.625982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.625982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.405763 (E_RNA) where: Base-Base interactions energy: -102.528 where: short stacking energy: -40.246 Base-Backbone interact. energy: -0.353 local terms energy: -54.525153 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -0.071 tors. eta vs tors. theta energy: -14.895 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -219.514240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.514240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.589297 (E_RNA) where: Base-Base interactions energy: -145.757 where: short stacking energy: -61.259 Base-Backbone interact. energy: -0.272 local terms energy: -73.999889 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -16.398 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -231.002772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.002772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.684716 (E_RNA) where: Base-Base interactions energy: -146.757 where: short stacking energy: -63.381 Base-Backbone interact. energy: -0.064 local terms energy: -84.863578 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.682 (S_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: 220 Temperature: 1.028571 Total energy: -196.048483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.048483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.070145 (E_RNA) where: Base-Base interactions energy: -125.363 where: short stacking energy: -47.568 Base-Backbone interact. energy: -0.171 local terms energy: -70.732139 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.074 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -217.023869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.023869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.070708 (E_RNA) where: Base-Base interactions energy: -144.534 where: short stacking energy: -61.274 Base-Backbone interact. energy: -0.073 local terms energy: -72.463245 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -13.055 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -168.514036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.514036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.507282 (E_RNA) where: Base-Base interactions energy: -117.561 where: short stacking energy: -48.055 Base-Backbone interact. energy: -1.045 local terms energy: -53.901428 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -9.448 flat angles C4'-P-C4' energy: -10.432 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -10.781 Dist. restrs. and SS energy: 3.993 (S_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: 220 Temperature: 1.221429 Total energy: -182.450160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.450160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.174682 (E_RNA) where: Base-Base interactions energy: -124.207 where: short stacking energy: -52.715 Base-Backbone interact. energy: -0.470 local terms energy: -59.497763 where: bonds (distance) C4'-P energy: -11.469 bonds (distance) P-C4' energy: -11.957 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -13.259 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -157.623203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.623203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.237131 (E_RNA) where: Base-Base interactions energy: -97.571 where: short stacking energy: -32.738 Base-Backbone interact. energy: -0.419 local terms energy: -62.342978 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -10.422 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -131.050574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.050574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.972214 (E_RNA) where: Base-Base interactions energy: -77.336 where: short stacking energy: -27.855 Base-Backbone interact. energy: -0.498 local terms energy: -58.137698 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 4.922 (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: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -223.137733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.137733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.183554 (E_RNA) where: Base-Base interactions energy: -148.743 where: short stacking energy: -63.346 Base-Backbone interact. energy: -0.145 local terms energy: -75.222184 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -17.567 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -228.844821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.844821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.952722 (E_RNA) where: Base-Base interactions energy: -147.077 where: short stacking energy: -64.282 Base-Backbone interact. energy: -0.050 local terms energy: -81.825928 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -17.630 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: 221 Temperature: 1.028571 Total energy: -203.349050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.349050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.465255 (E_RNA) where: Base-Base interactions energy: -136.831 where: short stacking energy: -54.390 Base-Backbone interact. energy: 0.307 local terms energy: -67.756192 where: bonds (distance) C4'-P energy: -10.012 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -13.972 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -214.731616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.731616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.996007 (E_RNA) where: Base-Base interactions energy: -137.696 where: short stacking energy: -57.413 Base-Backbone interact. energy: -0.376 local terms energy: -80.797100 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -146.149582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.149582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.987119 (E_RNA) where: Base-Base interactions energy: -94.982 where: short stacking energy: -38.593 Base-Backbone interact. energy: -1.223 local terms energy: -54.781818 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -1.155 tors. eta vs tors. theta energy: -9.174 Dist. restrs. and SS energy: 4.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -143.426341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.426341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.838757 (E_RNA) where: Base-Base interactions energy: -86.347 where: short stacking energy: -26.916 Base-Backbone interact. energy: -0.515 local terms energy: -62.976666 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 6.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -167.052597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.052597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.553079 (E_RNA) where: Base-Base interactions energy: -121.293 where: short stacking energy: -48.102 Base-Backbone interact. energy: -1.067 local terms energy: -48.193158 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: 2.126 flat angles C4'-P-C4' energy: -10.536 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -122.766080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.766080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.803840 (E_RNA) where: Base-Base interactions energy: -83.063 where: short stacking energy: -35.615 Base-Backbone interact. energy: -0.292 local terms energy: -44.448545 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -5.844 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 5.038 (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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -232.400131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.400131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.457715 (E_RNA) where: Base-Base interactions energy: -149.270 where: short stacking energy: -65.751 Base-Backbone interact. energy: -0.050 local terms energy: -83.419282 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -19.167 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -223.551938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.551938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.112478 (E_RNA) where: Base-Base interactions energy: -148.386 where: short stacking energy: -60.329 Base-Backbone interact. energy: -0.230 local terms energy: -76.201344 where: bonds (distance) C4'-P energy: -12.967 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -212.580394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.580394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.177522 (E_RNA) where: Base-Base interactions energy: -134.055 where: short stacking energy: -52.028 Base-Backbone interact. energy: -0.271 local terms energy: -80.595404 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -192.670104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.670104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.075984 (E_RNA) where: Base-Base interactions energy: -125.804 where: short stacking energy: -49.237 Base-Backbone interact. energy: -0.157 local terms energy: -67.250454 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -11.443 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -8.295 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -182.378114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.378114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.085801 (E_RNA) where: Base-Base interactions energy: -125.629 where: short stacking energy: -45.786 Base-Backbone interact. energy: -0.687 local terms energy: -58.976578 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -11.610 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -150.938974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.938974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.052739 (E_RNA) where: Base-Base interactions energy: -101.037 where: short stacking energy: -39.213 Base-Backbone interact. energy: -0.655 local terms energy: -56.360316 where: bonds (distance) C4'-P energy: -8.588 bonds (distance) P-C4' energy: -11.320 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -13.002 Dist. restrs. and SS energy: 7.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -145.072308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.072308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.441089 (E_RNA) where: Base-Base interactions energy: -84.717 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.147 local terms energy: -65.576520 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 5.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -184.560351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.560351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.677903 (E_RNA) where: Base-Base interactions energy: -126.210 where: short stacking energy: -44.598 Base-Backbone interact. energy: -0.310 local terms energy: -59.419400 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -9.952 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -230.015930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.015930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.251961 (E_RNA) where: Base-Base interactions energy: -148.599 where: short stacking energy: -66.277 Base-Backbone interact. energy: -0.007 local terms energy: -81.919792 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -217.904721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.904721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.124940 (E_RNA) where: Base-Base interactions energy: -143.925 where: short stacking energy: -52.649 Base-Backbone interact. energy: -0.498 local terms energy: -73.702452 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -14.208 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -216.322431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.322431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.868862 (E_RNA) where: Base-Base interactions energy: -143.866 where: short stacking energy: -66.804 Base-Backbone interact. energy: 0.766 local terms energy: -73.768581 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -10.428 tors. eta vs tors. theta energy: -16.801 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -194.130715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.130715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.233965 (E_RNA) where: Base-Base interactions energy: -125.382 where: short stacking energy: -49.797 Base-Backbone interact. energy: 0.036 local terms energy: -68.887387 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -173.853216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.853216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.037544 (E_RNA) where: Base-Base interactions energy: -108.406 where: short stacking energy: -34.606 Base-Backbone interact. energy: -1.128 local terms energy: -67.502887 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -9.597 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -166.968904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.968904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.962833 (E_RNA) where: Base-Base interactions energy: -106.502 where: short stacking energy: -40.094 Base-Backbone interact. energy: -1.217 local terms energy: -61.244283 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -8.171 Dist. restrs. and SS energy: 1.994 (S_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: 223 Temperature: 1.285714 Total energy: -154.927964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.927964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.816238 (E_RNA) where: Base-Base interactions energy: -102.208 where: short stacking energy: -30.886 Base-Backbone interact. energy: -0.404 local terms energy: -55.261372 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -8.175 flat angles P-C4'-P energy: -7.303 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -153.460308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.460308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.676812 (E_RNA) where: Base-Base interactions energy: -97.305 where: short stacking energy: -33.373 Base-Backbone interact. energy: -0.659 local terms energy: -56.921129 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -12.283 flat angles P-C4'-P energy: -6.583 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -228.655634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.655634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.280388 (E_RNA) where: Base-Base interactions energy: -149.373 where: short stacking energy: -63.903 Base-Backbone interact. energy: -0.354 local terms energy: -79.553340 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -7.952 tors. eta vs tors. theta energy: -17.227 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: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -218.067630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.067630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.194759 (E_RNA) where: Base-Base interactions energy: -138.583 where: short stacking energy: -56.087 Base-Backbone interact. energy: -0.102 local terms energy: -79.510153 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -14.942 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: 1 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -194.178585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.178585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.381290 (E_RNA) where: Base-Base interactions energy: -131.703 where: short stacking energy: -47.958 Base-Backbone interact. energy: -0.204 local terms energy: -63.063572 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 224 Temperature: 1.092857 Total energy: -220.922347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.922347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.053838 (E_RNA) where: Base-Base interactions energy: -141.447 where: short stacking energy: -62.986 Base-Backbone interact. energy: -0.120 local terms energy: -79.947458 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -169.630209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.630209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.992357 (E_RNA) where: Base-Base interactions energy: -108.488 where: short stacking energy: -47.073 Base-Backbone interact. energy: -1.087 local terms energy: -62.417177 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -8.616 Dist. restrs. and SS energy: 2.362 (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: 6 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -168.192008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.192008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.387411 (E_RNA) where: Base-Base interactions energy: -113.846 where: short stacking energy: -42.309 Base-Backbone interact. energy: -0.631 local terms energy: -55.910648 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -6.873 Dist. restrs. and SS energy: 2.195 (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: 7 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -160.059490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.059490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.562496 (E_RNA) where: Base-Base interactions energy: -111.658 where: short stacking energy: -34.450 Base-Backbone interact. energy: -0.278 local terms energy: -49.247447 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -8.515 flat angles P-C4'-P energy: -4.033 tors. eta vs tors. theta energy: -5.334 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -152.162553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.162553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.502018 (E_RNA) where: Base-Base interactions energy: -108.305 where: short stacking energy: -38.595 Base-Backbone interact. energy: -1.302 local terms energy: -44.298805 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -2.033 flat angles P-C4'-P energy: -5.499 tors. eta vs tors. theta energy: -5.853 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -234.552890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.552890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.603196 (E_RNA) where: Base-Base interactions energy: -152.983 where: short stacking energy: -63.253 Base-Backbone interact. energy: -0.800 local terms energy: -80.820243 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -22.098 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: 225 Temperature: 0.964286 Total energy: -220.569229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.569229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.670591 (E_RNA) where: Base-Base interactions energy: -139.995 where: short stacking energy: -58.237 Base-Backbone interact. energy: -0.022 local terms energy: -80.653653 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -12.415 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: 3, replica: 1 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -201.998955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.998955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.052113 (E_RNA) where: Base-Base interactions energy: -131.212 where: short stacking energy: -48.982 Base-Backbone interact. energy: -0.373 local terms energy: -70.499210 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -168.597172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.597172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.414641 (E_RNA) where: Base-Base interactions energy: -107.434 where: short stacking energy: -38.721 Base-Backbone interact. energy: -1.033 local terms energy: -63.947701 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -17.063 flat angles P-C4'-P energy: -6.710 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -207.780325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.780325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.919262 (E_RNA) where: Base-Base interactions energy: -140.108 where: short stacking energy: -56.938 Base-Backbone interact. energy: -0.134 local terms energy: -67.677440 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -9.511 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -10.402 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: 225 Temperature: 1.221429 Total energy: -173.383001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.383001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.861222 (E_RNA) where: Base-Base interactions energy: -117.889 where: short stacking energy: -43.477 Base-Backbone interact. energy: -0.967 local terms energy: -57.004756 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -7.555 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -146.840772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.840772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.959337 (E_RNA) where: Base-Base interactions energy: -86.131 where: short stacking energy: -36.405 Base-Backbone interact. energy: 0.467 local terms energy: -64.295997 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 3.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -153.585165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.585165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.107950 (E_RNA) where: Base-Base interactions energy: -108.035 where: short stacking energy: -43.035 Base-Backbone interact. energy: 0.410 local terms energy: -48.783555 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -6.617 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -8.640 Dist. restrs. and SS energy: 2.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -239.646142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.646142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.838701 (E_RNA) where: Base-Base interactions energy: -154.883 where: short stacking energy: -67.211 Base-Backbone interact. energy: -0.209 local terms energy: -84.747407 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -18.403 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -236.352475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.352475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.438336 (E_RNA) where: Base-Base interactions energy: -148.056 where: short stacking energy: -68.283 Base-Backbone interact. energy: 0.368 local terms energy: -89.749947 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 1.086 (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: 1 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -206.687844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.687844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.022549 (E_RNA) where: Base-Base interactions energy: -127.437 where: short stacking energy: -45.538 Base-Backbone interact. energy: -0.061 local terms energy: -80.671196 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -191.608581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.608581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.251596 (E_RNA) where: Base-Base interactions energy: -130.065 where: short stacking energy: -56.943 Base-Backbone interact. energy: -0.515 local terms energy: -63.671693 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -164.166733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.166733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.720505 (E_RNA) where: Base-Base interactions energy: -102.021 where: short stacking energy: -40.699 Base-Backbone interact. energy: -0.326 local terms energy: -63.676168 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -6.230 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -199.068831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.068831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.378633 (E_RNA) where: Base-Base interactions energy: -138.287 where: short stacking energy: -56.576 Base-Backbone interact. energy: -0.107 local terms energy: -60.984005 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -185.941029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.941029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.322324 (E_RNA) where: Base-Base interactions energy: -129.944 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.187 local terms energy: -57.191137 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -6.097 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -150.555305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.555305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.644835 (E_RNA) where: Base-Base interactions energy: -97.293 where: short stacking energy: -30.376 Base-Backbone interact. energy: -0.601 local terms energy: -55.750276 where: bonds (distance) C4'-P energy: -7.740 bonds (distance) P-C4' energy: -11.026 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -5.400 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -239.564288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.564288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.605372 (E_RNA) where: Base-Base interactions energy: -155.688 where: short stacking energy: -66.319 Base-Backbone interact. energy: -0.332 local terms energy: -83.869394 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -21.603 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -222.903168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.903168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.409941 (E_RNA) where: Base-Base interactions energy: -138.286 where: short stacking energy: -62.420 Base-Backbone interact. energy: -0.036 local terms energy: -85.473387 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -204.651675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.651675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.112519 (E_RNA) where: Base-Base interactions energy: -140.389 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.313 local terms energy: -65.361338 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -193.512638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.512638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.215971 (E_RNA) where: Base-Base interactions energy: -141.180 where: short stacking energy: -51.830 Base-Backbone interact. energy: -0.745 local terms energy: -52.291402 where: bonds (distance) C4'-P energy: -12.366 bonds (distance) P-C4' energy: -13.167 flat angles C4'-P-C4' energy: -5.671 flat angles P-C4'-P energy: -5.042 tors. eta vs tors. theta energy: -16.045 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -178.735766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.735766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.975453 (E_RNA) where: Base-Base interactions energy: -114.999 where: short stacking energy: -44.497 Base-Backbone interact. energy: -0.385 local terms energy: -63.590699 where: bonds (distance) C4'-P energy: -13.094 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -10.903 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: 5 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -180.212883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.212883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.198268 (E_RNA) where: Base-Base interactions energy: -120.961 where: short stacking energy: -52.258 Base-Backbone interact. energy: -0.310 local terms energy: -61.927286 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -2.123 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -186.325346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.325346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.927646 (E_RNA) where: Base-Base interactions energy: -128.548 where: short stacking energy: -49.134 Base-Backbone interact. energy: -0.205 local terms energy: -58.174857 where: bonds (distance) C4'-P energy: -5.633 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -9.387 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: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -142.536382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.536382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.353369 (E_RNA) where: Base-Base interactions energy: -104.047 where: short stacking energy: -35.932 Base-Backbone interact. energy: -0.610 local terms energy: -42.695807 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -7.698 flat angles C4'-P-C4' energy: -10.522 flat angles P-C4'-P energy: -7.298 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -233.622914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.622914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.822817 (E_RNA) where: Base-Base interactions energy: -148.377 where: short stacking energy: -67.292 Base-Backbone interact. energy: -0.041 local terms energy: -85.404901 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -19.284 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: 8 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -235.973552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.973552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.370999 (E_RNA) where: Base-Base interactions energy: -150.479 where: short stacking energy: -72.666 Base-Backbone interact. energy: -0.389 local terms energy: -86.772973 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -19.865 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -18.795 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.270 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -210.368385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.368385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.729296 (E_RNA) where: Base-Base interactions energy: -138.300 where: short stacking energy: -55.509 Base-Backbone interact. energy: -0.122 local terms energy: -74.727899 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -187.944758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.944758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.663623 (E_RNA) where: Base-Base interactions energy: -127.062 where: short stacking energy: -57.754 Base-Backbone interact. energy: 0.702 local terms energy: -64.303721 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -4.268 tors. eta vs tors. theta energy: -16.473 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -206.689479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.689479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.890070 (E_RNA) where: Base-Base interactions energy: -135.369 where: short stacking energy: -51.925 Base-Backbone interact. energy: 0.508 local terms energy: -73.028865 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -8.451 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -171.450478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.450478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.403759 (E_RNA) where: Base-Base interactions energy: -116.290 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.401 local terms energy: -55.712781 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -10.337 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.953 (S_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: 228 Temperature: 1.285714 Total energy: -153.071912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.071912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.131261 (E_RNA) where: Base-Base interactions energy: -96.740 where: short stacking energy: -37.125 Base-Backbone interact. energy: -0.564 local terms energy: -58.827600 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -11.705 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -180.570946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.570946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.992926 (E_RNA) where: Base-Base interactions energy: -135.416 where: short stacking energy: -50.253 Base-Backbone interact. energy: 3.697 local terms energy: -49.273768 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -13.627 flat angles C4'-P-C4' energy: -11.613 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -10.465 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: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -228.003413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.003413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.326347 (E_RNA) where: Base-Base interactions energy: -147.332 where: short stacking energy: -64.576 Base-Backbone interact. energy: -0.007 local terms energy: -81.193370 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -234.282280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.282280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.085075 (E_RNA) where: Base-Base interactions energy: -157.526 where: short stacking energy: -67.610 Base-Backbone interact. energy: -1.192 local terms energy: -76.366991 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -21.219 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -212.775970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.775970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.884349 (E_RNA) where: Base-Base interactions energy: -141.448 where: short stacking energy: -58.428 Base-Backbone interact. energy: 0.979 local terms energy: -73.380103 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -12.515 tors. eta vs tors. theta energy: -14.234 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -218.923008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.923008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.240230 (E_RNA) where: Base-Base interactions energy: -145.428 where: short stacking energy: -65.045 Base-Backbone interact. energy: 0.986 local terms energy: -74.843172 where: bonds (distance) C4'-P energy: -9.193 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -16.804 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -179.199552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.199552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.317847 (E_RNA) where: Base-Base interactions energy: -123.030 where: short stacking energy: -45.107 Base-Backbone interact. energy: 3.259 local terms energy: -59.547154 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -7.974 flat angles P-C4'-P energy: -12.114 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -163.497276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.497276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.222036 (E_RNA) where: Base-Base interactions energy: -110.539 where: short stacking energy: -32.811 Base-Backbone interact. energy: -0.548 local terms energy: -54.134514 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -15.873 flat angles C4'-P-C4' energy: -6.109 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -135.991285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.991285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.811265 (E_RNA) where: Base-Base interactions energy: -81.054 where: short stacking energy: -31.963 Base-Backbone interact. energy: -0.173 local terms energy: -58.878688 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -11.969 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -8.704 Dist. restrs. and SS energy: 3.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -182.806547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.806547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.671344 (E_RNA) where: Base-Base interactions energy: -126.881 where: short stacking energy: -49.498 Base-Backbone interact. energy: 0.458 local terms energy: -57.248185 where: bonds (distance) C4'-P energy: -4.094 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -7.589 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -237.589314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.589314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.833867 (E_RNA) where: Base-Base interactions energy: -156.588 where: short stacking energy: -69.770 Base-Backbone interact. energy: -0.362 local terms energy: -80.883710 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -21.532 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: 2 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -228.131979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.131979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.222988 (E_RNA) where: Base-Base interactions energy: -143.952 where: short stacking energy: -62.508 Base-Backbone interact. energy: -0.006 local terms energy: -84.264651 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -215.346845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.346845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.423069 (E_RNA) where: Base-Base interactions energy: -140.029 where: short stacking energy: -54.186 Base-Backbone interact. energy: 0.071 local terms energy: -76.099433 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -14.098 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -16.913 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -201.258412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.258412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.556603 (E_RNA) where: Base-Base interactions energy: -133.275 where: short stacking energy: -54.917 Base-Backbone interact. energy: -0.330 local terms energy: -68.423491 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -160.799511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.799511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.097341 (E_RNA) where: Base-Base interactions energy: -112.238 where: short stacking energy: -42.757 Base-Backbone interact. energy: -0.819 local terms energy: -49.040549 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -6.190 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -171.005458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.005458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.047495 (E_RNA) where: Base-Base interactions energy: -110.494 where: short stacking energy: -40.807 Base-Backbone interact. energy: -0.399 local terms energy: -63.154839 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -10.664 Dist. restrs. and SS energy: 3.042 (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: 3 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -160.971923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.971923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.811357 (E_RNA) where: Base-Base interactions energy: -110.503 where: short stacking energy: -37.005 Base-Backbone interact. energy: -0.424 local terms energy: -50.884118 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -8.565 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -140.192365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.192365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.956886 (E_RNA) where: Base-Base interactions energy: -93.796 where: short stacking energy: -37.118 Base-Backbone interact. energy: -0.605 local terms energy: -50.555941 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -8.865 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -243.902432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.902432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.101757 (E_RNA) where: Base-Base interactions energy: -163.062 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.580 local terms energy: -80.983703 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -223.769449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.115658 (E_RNA) where: Base-Base interactions energy: -141.924 where: short stacking energy: -54.491 Base-Backbone interact. energy: -0.667 local terms energy: -81.525068 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -18.721 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -15.561 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: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.028571 Total energy: -217.447051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.447051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.579367 (E_RNA) where: Base-Base interactions energy: -147.198 where: short stacking energy: -64.617 Base-Backbone interact. energy: -0.022 local terms energy: -71.310233 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -207.525113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.525113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.753348 (E_RNA) where: Base-Base interactions energy: -138.767 where: short stacking energy: -51.405 Base-Backbone interact. energy: -0.023 local terms energy: -70.854396 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -171.783002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.783002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.924580 (E_RNA) where: Base-Base interactions energy: -108.850 where: short stacking energy: -42.808 Base-Backbone interact. energy: -0.714 local terms energy: -63.360631 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -14.303 flat angles C4'-P-C4' energy: -9.802 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -181.996113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.996113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.343433 (E_RNA) where: Base-Base interactions energy: -123.679 where: short stacking energy: -48.054 Base-Backbone interact. energy: -0.029 local terms energy: -58.635908 where: bonds (distance) C4'-P energy: -6.427 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -6.984 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: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -142.060901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.060901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.048978 (E_RNA) where: Base-Base interactions energy: -91.795 where: short stacking energy: -29.466 Base-Backbone interact. energy: -0.261 local terms energy: -56.992254 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -4.595 Dist. restrs. and SS energy: 6.988 (S_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: 231 Temperature: 1.350000 Total energy: -146.960437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.960437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.691215 (E_RNA) where: Base-Base interactions energy: -101.881 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.728 local terms energy: -49.082849 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -13.227 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -4.522 tors. eta vs tors. theta energy: -3.626 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: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -243.367530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.367530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.377906 (E_RNA) where: Base-Base interactions energy: -166.009 where: short stacking energy: -68.725 Base-Backbone interact. energy: -0.648 local terms energy: -77.849942 where: bonds (distance) C4'-P energy: -12.166 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -211.125701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.125701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.137192 (E_RNA) where: Base-Base interactions energy: -142.476 where: short stacking energy: -58.106 Base-Backbone interact. energy: 1.129 local terms energy: -69.790353 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -14.500 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -223.831421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.831421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.337716 (E_RNA) where: Base-Base interactions energy: -149.312 where: short stacking energy: -63.192 Base-Backbone interact. energy: -0.033 local terms energy: -74.992978 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -7.769 tors. eta vs tors. theta energy: -16.214 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: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -199.498657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.498657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.875291 (E_RNA) where: Base-Base interactions energy: -126.865 where: short stacking energy: -44.810 Base-Backbone interact. energy: 0.418 local terms energy: -74.257246 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -11.728 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -208.457754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.457754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.863903 (E_RNA) where: Base-Base interactions energy: -137.994 where: short stacking energy: -63.854 Base-Backbone interact. energy: -0.130 local terms energy: -70.739504 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -14.857 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: 6 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -143.820802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.820802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.431723 (E_RNA) where: Base-Base interactions energy: -91.284 where: short stacking energy: -36.622 Base-Backbone interact. energy: -0.851 local terms energy: -53.764209 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -5.969 tors. eta vs tors. theta energy: -7.781 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -158.223512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.223512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.813705 (E_RNA) where: Base-Base interactions energy: -116.192 where: short stacking energy: -46.291 Base-Backbone interact. energy: 1.689 local terms energy: -47.310925 where: bonds (distance) C4'-P energy: -8.497 bonds (distance) P-C4' energy: -11.634 flat angles C4'-P-C4' energy: -11.789 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 3.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -137.056999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.056999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.446962 (E_RNA) where: Base-Base interactions energy: -82.393 where: short stacking energy: -31.788 Base-Backbone interact. energy: -0.612 local terms energy: -61.441900 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -10.522 Dist. restrs. and SS energy: 7.390 (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: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -225.275685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.275685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.374160 (E_RNA) where: Base-Base interactions energy: -153.696 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.464 local terms energy: -73.835254 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -14.155 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.621 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -214.333376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.333376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.475497 (E_RNA) where: Base-Base interactions energy: -141.290 where: short stacking energy: -52.371 Base-Backbone interact. energy: -0.561 local terms energy: -72.624011 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -14.487 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -217.031479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.031479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.656365 (E_RNA) where: Base-Base interactions energy: -147.164 where: short stacking energy: -67.921 Base-Backbone interact. energy: -0.003 local terms energy: -71.355760 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -10.303 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -8.076 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -203.361677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.361677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.427876 (E_RNA) where: Base-Base interactions energy: -141.063 where: short stacking energy: -53.365 Base-Backbone interact. energy: -0.137 local terms energy: -62.228093 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -12.002 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -192.632421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.632421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.727557 (E_RNA) where: Base-Base interactions energy: -119.004 where: short stacking energy: -47.288 Base-Backbone interact. energy: -0.265 local terms energy: -75.026733 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.992 tors. eta vs tors. theta energy: -11.963 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -145.507242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.507242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.170976 (E_RNA) where: Base-Base interactions energy: -98.788 where: short stacking energy: -35.373 Base-Backbone interact. energy: 1.551 local terms energy: -57.381576 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -3.099 Dist. restrs. and SS energy: 8.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -153.597401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.597401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.702822 (E_RNA) where: Base-Base interactions energy: -103.076 where: short stacking energy: -38.842 Base-Backbone interact. energy: -0.610 local terms energy: -54.016511 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: 0.334 tors. eta vs tors. theta energy: -10.612 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -120.266915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.266915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.625506 (E_RNA) where: Base-Base interactions energy: -72.402 where: short stacking energy: -16.688 Base-Backbone interact. energy: 0.131 local terms energy: -51.354971 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 3.359 (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: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -224.848223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.848223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.990790 (E_RNA) where: Base-Base interactions energy: -148.872 where: short stacking energy: -57.969 Base-Backbone interact. energy: -0.350 local terms energy: -76.374695 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -228.702646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.702646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.755482 (E_RNA) where: Base-Base interactions energy: -149.310 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.613 local terms energy: -78.831786 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -17.930 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: 2 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -222.121986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.121986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.502150 (E_RNA) where: Base-Base interactions energy: -143.304 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.008 local terms energy: -79.397456 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -206.030946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.030946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.884811 (E_RNA) where: Base-Base interactions energy: -141.568 where: short stacking energy: -60.077 Base-Backbone interact. energy: -0.026 local terms energy: -65.291034 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -16.478 Dist. restrs. and SS energy: 0.854 (S_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: 234 Temperature: 1.157143 Total energy: -168.025608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.025608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.971312 (E_RNA) where: Base-Base interactions energy: -109.228 where: short stacking energy: -40.897 Base-Backbone interact. energy: -1.003 local terms energy: -62.739834 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -6.329 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -190.110617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.110617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.272010 (E_RNA) where: Base-Base interactions energy: -125.390 where: short stacking energy: -50.571 Base-Backbone interact. energy: -0.164 local terms energy: -65.036697 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -143.930977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.930977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.675907 (E_RNA) where: Base-Base interactions energy: -105.410 where: short stacking energy: -36.405 Base-Backbone interact. energy: -1.029 local terms energy: -40.236502 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -6.551 flat angles C4'-P-C4' energy: -9.480 flat angles P-C4'-P energy: -0.892 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 2.745 (S_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: 1.350000 Total energy: -108.329750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.329750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.658853 (E_RNA) where: Base-Base interactions energy: -65.847 where: short stacking energy: -28.799 Base-Backbone interact. energy: 1.289 local terms energy: -50.844284 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -5.707 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -7.177 Dist. restrs. and SS energy: 6.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -227.087994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.087994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.268165 (E_RNA) where: Base-Base interactions energy: -156.193 where: short stacking energy: -66.996 Base-Backbone interact. energy: -0.354 local terms energy: -72.055432 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -231.794636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.794636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.878826 (E_RNA) where: Base-Base interactions energy: -149.132 where: short stacking energy: -68.670 Base-Backbone interact. energy: -0.102 local terms energy: -82.645021 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -17.806 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: 5 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -209.174006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.174006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.366451 (E_RNA) where: Base-Base interactions energy: -139.258 where: short stacking energy: -53.836 Base-Backbone interact. energy: -0.502 local terms energy: -69.606983 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -0.613 tors. eta vs tors. theta energy: -16.908 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: 3 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -214.853789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.853789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.320845 (E_RNA) where: Base-Base interactions energy: -141.200 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.034 local terms energy: -74.086057 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -15.398 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -184.764332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.764332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.040168 (E_RNA) where: Base-Base interactions energy: -129.421 where: short stacking energy: -44.726 Base-Backbone interact. energy: 0.566 local terms energy: -56.424088 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -185.061369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.061369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.811110 (E_RNA) where: Base-Base interactions energy: -130.913 where: short stacking energy: -52.919 Base-Backbone interact. energy: -0.006 local terms energy: -55.349629 where: bonds (distance) C4'-P energy: -7.680 bonds (distance) P-C4' energy: -13.569 flat angles C4'-P-C4' energy: -16.146 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -12.197 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -126.561942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.561942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.797052 (E_RNA) where: Base-Base interactions energy: -74.120 where: short stacking energy: -31.572 Base-Backbone interact. energy: -1.917 local terms energy: -56.760746 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -7.680 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 6.235 (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: 235 Temperature: 1.350000 Total energy: -106.010196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.010196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.276978 (E_RNA) where: Base-Base interactions energy: -65.674 where: short stacking energy: -22.761 Base-Backbone interact. energy: -0.152 local terms energy: -49.509979 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: 0.560 Dist. restrs. and SS energy: 9.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -243.044538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.044538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.099615 (E_RNA) where: Base-Base interactions energy: -164.432 where: short stacking energy: -70.450 Base-Backbone interact. energy: -0.300 local terms energy: -79.521768 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -10.043 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -20.727 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -215.453871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.556121 (E_RNA) where: Base-Base interactions energy: -144.858 where: short stacking energy: -59.927 Base-Backbone interact. energy: 0.949 local terms energy: -71.647528 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -14.906 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -214.197781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.197781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.343007 (E_RNA) where: Base-Base interactions energy: -146.242 where: short stacking energy: -60.415 Base-Backbone interact. energy: -0.375 local terms energy: -67.726457 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -4.618 tors. eta vs tors. theta energy: -16.653 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: 5 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -189.745225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.745225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.260908 (E_RNA) where: Base-Base interactions energy: -121.322 where: short stacking energy: -44.861 Base-Backbone interact. energy: -0.790 local terms energy: -68.149838 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -14.612 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -202.633912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.633912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.818711 (E_RNA) where: Base-Base interactions energy: -141.001 where: short stacking energy: -52.768 Base-Backbone interact. energy: 0.139 local terms energy: -62.576546 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -6.731 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -181.829443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.829443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.051258 (E_RNA) where: Base-Base interactions energy: -123.096 where: short stacking energy: -50.577 Base-Backbone interact. energy: -0.536 local terms energy: -59.419767 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -4.486 tors. eta vs tors. theta energy: -11.973 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -122.888671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.888671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.948573 (E_RNA) where: Base-Base interactions energy: -80.853 where: short stacking energy: -29.985 Base-Backbone interact. energy: -0.229 local terms energy: -48.866415 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -6.844 flat angles P-C4'-P energy: -7.899 tors. eta vs tors. theta energy: -4.460 Dist. restrs. and SS energy: 7.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -115.638079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.638079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.013829 (E_RNA) where: Base-Base interactions energy: -74.397 where: short stacking energy: -24.442 Base-Backbone interact. energy: -0.301 local terms energy: -43.316210 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -4.603 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 2.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -241.694529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.694529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.844740 (E_RNA) where: Base-Base interactions energy: -160.832 where: short stacking energy: -67.583 Base-Backbone interact. energy: -0.232 local terms energy: -80.812278 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -12.215 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -224.915619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.915619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.012018 (E_RNA) where: Base-Base interactions energy: -144.063 where: short stacking energy: -58.176 Base-Backbone interact. energy: -0.104 local terms energy: -80.845095 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -221.460042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.460042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.730733 (E_RNA) where: Base-Base interactions energy: -150.534 where: short stacking energy: -66.825 Base-Backbone interact. energy: 0.060 local terms energy: -71.256443 where: bonds (distance) C4'-P energy: -12.655 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -5.057 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -200.360965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.360965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.903707 (E_RNA) where: Base-Base interactions energy: -140.849 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.146 local terms energy: -60.537390 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.157143 Total energy: -201.037740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.037740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.866799 (E_RNA) where: Base-Base interactions energy: -138.691 where: short stacking energy: -49.659 Base-Backbone interact. energy: -0.742 local terms energy: -62.434016 where: bonds (distance) C4'-P energy: -10.184 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -167.499027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.499027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.564234 (E_RNA) where: Base-Base interactions energy: -109.852 where: short stacking energy: -41.879 Base-Backbone interact. energy: -0.994 local terms energy: -58.718459 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -10.964 tors. eta vs tors. theta energy: -11.567 Dist. restrs. and SS energy: 2.065 (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: 237 Temperature: 1.285714 Total energy: -137.096110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.096110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.789406 (E_RNA) where: Base-Base interactions energy: -82.441 where: short stacking energy: -34.405 Base-Backbone interact. energy: -0.321 local terms energy: -62.142668 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -8.830 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 7.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -118.525799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.525799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.826041 (E_RNA) where: Base-Base interactions energy: -64.386 where: short stacking energy: -19.803 Base-Backbone interact. energy: -0.339 local terms energy: -60.100802 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -11.643 flat angles P-C4'-P energy: -6.540 tors. eta vs tors. theta energy: -3.253 Dist. restrs. and SS energy: 6.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -234.638642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.638642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.784603 (E_RNA) where: Base-Base interactions energy: -150.678 where: short stacking energy: -68.255 Base-Backbone interact. energy: -0.363 local terms energy: -83.795616 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -213.112685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.112685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.493257 (E_RNA) where: Base-Base interactions energy: -150.747 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.009 local terms energy: -62.737129 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -10.908 flat angles C4'-P-C4' energy: -9.288 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -211.538694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.538694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.616162 (E_RNA) where: Base-Base interactions energy: -144.044 where: short stacking energy: -59.420 Base-Backbone interact. energy: 1.971 local terms energy: -69.682724 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -10.324 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -209.738836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.738836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.794044 (E_RNA) where: Base-Base interactions energy: -137.673 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.142 local terms energy: -72.229000 where: bonds (distance) C4'-P energy: -11.515 bonds (distance) P-C4' energy: -12.856 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -18.102 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -178.156401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.156401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.862733 (E_RNA) where: Base-Base interactions energy: -109.633 where: short stacking energy: -49.402 Base-Backbone interact. energy: -0.234 local terms energy: -69.996338 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 1.706 (S_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: 238 Temperature: 1.221429 Total energy: -180.699991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.699991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.999541 (E_RNA) where: Base-Base interactions energy: -122.488 where: short stacking energy: -38.342 Base-Backbone interact. energy: -1.312 local terms energy: -57.199237 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -3.454 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -159.983266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.983266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.079872 (E_RNA) where: Base-Base interactions energy: -109.064 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.165 local terms energy: -57.849989 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -7.755 Dist. restrs. and SS energy: 7.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -151.324216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.324216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.806574 (E_RNA) where: Base-Base interactions energy: -113.565 where: short stacking energy: -44.068 Base-Backbone interact. energy: -0.423 local terms energy: -39.818613 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -11.227 flat angles C4'-P-C4' energy: -8.605 flat angles P-C4'-P energy: 1.526 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -245.723489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.723489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.900055 (E_RNA) where: Base-Base interactions energy: -159.883 where: short stacking energy: -71.029 Base-Backbone interact. energy: -0.271 local terms energy: -87.826223 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -23.464 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -227.564223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.564223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.894494 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -65.263 Base-Backbone interact. energy: -0.031 local terms energy: -82.867491 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -18.864 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -216.540834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.540834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.721625 (E_RNA) where: Base-Base interactions energy: -144.626 where: short stacking energy: -59.018 Base-Backbone interact. energy: -0.107 local terms energy: -71.988499 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -10.624 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -219.545131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.545131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.866104 (E_RNA) where: Base-Base interactions energy: -139.704 where: short stacking energy: -62.770 Base-Backbone interact. energy: 0.135 local terms energy: -81.033763 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -18.205 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -172.813636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.813636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.095002 (E_RNA) where: Base-Base interactions energy: -110.206 where: short stacking energy: -42.401 Base-Backbone interact. energy: -0.787 local terms energy: -65.040619 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -9.154 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -176.647796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.647796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.398945 (E_RNA) where: Base-Base interactions energy: -118.550 where: short stacking energy: -42.849 Base-Backbone interact. energy: -0.215 local terms energy: -58.633228 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -7.934 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -128.858118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.858118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.611903 (E_RNA) where: Base-Base interactions energy: -79.924 where: short stacking energy: -27.189 Base-Backbone interact. energy: 0.065 local terms energy: -53.752761 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -11.192 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -8.257 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -162.142997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.142997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.909363 (E_RNA) where: Base-Base interactions energy: -112.534 where: short stacking energy: -39.041 Base-Backbone interact. energy: -0.423 local terms energy: -50.952936 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -8.869 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -8.358 Dist. restrs. and SS energy: 1.766 (S_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: 240 Temperature: 0.900000 Total energy: -225.152210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.152210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.591091 (E_RNA) where: Base-Base interactions energy: -147.825 where: short stacking energy: -62.643 Base-Backbone interact. energy: -0.050 local terms energy: -77.715826 where: bonds (distance) C4'-P energy: -16.431 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.038 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: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -237.434782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.434782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.496027 (E_RNA) where: Base-Base interactions energy: -163.932 where: short stacking energy: -73.208 Base-Backbone interact. energy: -0.065 local terms energy: -78.571505 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -18.675 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -21.790 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -220.213081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.213081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.695059 (E_RNA) where: Base-Base interactions energy: -143.097 where: short stacking energy: -63.010 Base-Backbone interact. energy: -0.009 local terms energy: -78.073006 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -199.541324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.541324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.877122 (E_RNA) where: Base-Base interactions energy: -131.082 where: short stacking energy: -50.685 Base-Backbone interact. energy: -0.351 local terms energy: -68.444288 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -188.801515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.801515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.604357 (E_RNA) where: Base-Base interactions energy: -128.989 where: short stacking energy: -51.381 Base-Backbone interact. energy: -0.470 local terms energy: -60.145296 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -10.729 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -7.524 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.803 (S_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: 240 Temperature: 1.221429 Total energy: -153.597021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.597021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.097608 (E_RNA) where: Base-Base interactions energy: -111.510 where: short stacking energy: -51.688 Base-Backbone interact. energy: 0.730 local terms energy: -53.597362 where: bonds (distance) C4'-P energy: -9.719 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -5.403 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 10.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -161.271580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.271580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.816725 (E_RNA) where: Base-Base interactions energy: -106.563 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.704 local terms energy: -55.550102 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -8.782 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -10.616 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -154.225166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.225166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.792485 (E_RNA) where: Base-Base interactions energy: -106.548 where: short stacking energy: -37.386 Base-Backbone interact. energy: -0.175 local terms energy: -52.068808 where: bonds (distance) C4'-P energy: -8.631 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -12.985 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -11.453 Dist. restrs. and SS energy: 4.567 (S_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: 241 Temperature: 0.900000 Total energy: -241.494356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.494356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.990851 (E_RNA) where: Base-Base interactions energy: -154.446 where: short stacking energy: -66.650 Base-Backbone interact. energy: 0.525 local terms energy: -88.069662 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -18.126 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -241.356224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.356224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.687710 (E_RNA) where: Base-Base interactions energy: -158.699 where: short stacking energy: -73.182 Base-Backbone interact. energy: -0.429 local terms energy: -85.297798 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -222.739940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.739940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.274166 (E_RNA) where: Base-Base interactions energy: -146.738 where: short stacking energy: -68.458 Base-Backbone interact. energy: 0.697 local terms energy: -77.232448 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -18.660 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -203.745987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.745987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.101809 (E_RNA) where: Base-Base interactions energy: -138.285 where: short stacking energy: -57.934 Base-Backbone interact. energy: 0.520 local terms energy: -66.337403 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -15.992 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -187.711052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.711052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.021679 (E_RNA) where: Base-Base interactions energy: -127.642 where: short stacking energy: -49.732 Base-Backbone interact. energy: -0.804 local terms energy: -60.575399 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -11.968 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 1.311 (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: 6 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -168.992658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.992658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.458622 (E_RNA) where: Base-Base interactions energy: -109.857 where: short stacking energy: -42.033 Base-Backbone interact. energy: -0.304 local terms energy: -61.297797 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -11.570 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -157.202692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.202692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.437152 (E_RNA) where: Base-Base interactions energy: -103.374 where: short stacking energy: -38.570 Base-Backbone interact. energy: -0.085 local terms energy: -58.978101 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -9.577 flat angles C4'-P-C4' energy: -11.431 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -9.229 Dist. restrs. and SS energy: 5.234 (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: 241 Temperature: 1.350000 Total energy: -149.428570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.428570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.951971 (E_RNA) where: Base-Base interactions energy: -85.031 where: short stacking energy: -39.351 Base-Backbone interact. energy: -0.065 local terms energy: -67.856174 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -11.723 Dist. restrs. and SS energy: 3.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -238.107032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.107032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.327787 (E_RNA) where: Base-Base interactions energy: -154.052 where: short stacking energy: -68.649 Base-Backbone interact. energy: -0.098 local terms energy: -84.177873 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -237.739466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.739466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.959563 (E_RNA) where: Base-Base interactions energy: -148.035 where: short stacking energy: -66.854 Base-Backbone interact. energy: -0.841 local terms energy: -90.654899 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -219.539566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.539566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.435177 (E_RNA) where: Base-Base interactions energy: -140.910 where: short stacking energy: -61.776 Base-Backbone interact. energy: -0.238 local terms energy: -79.287640 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -17.050 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -200.828963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.828963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.035523 (E_RNA) where: Base-Base interactions energy: -131.240 where: short stacking energy: -60.216 Base-Backbone interact. energy: 0.383 local terms energy: -71.455150 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -187.752267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.752267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.868261 (E_RNA) where: Base-Base interactions energy: -123.407 where: short stacking energy: -46.748 Base-Backbone interact. energy: -0.288 local terms energy: -65.173330 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -9.639 Dist. restrs. and SS energy: 1.116 (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: 6 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -165.017167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.017167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.480533 (E_RNA) where: Base-Base interactions energy: -109.839 where: short stacking energy: -41.962 Base-Backbone interact. energy: -0.380 local terms energy: -56.262012 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -5.161 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -157.341369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.341369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.429497 (E_RNA) where: Base-Base interactions energy: -98.241 where: short stacking energy: -35.118 Base-Backbone interact. energy: -0.374 local terms energy: -60.814650 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -132.297649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.297649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.381853 (E_RNA) where: Base-Base interactions energy: -81.825 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.531 local terms energy: -56.025588 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -7.957 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 6.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -233.734396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.734396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.332948 (E_RNA) where: Base-Base interactions energy: -152.559 where: short stacking energy: -65.214 Base-Backbone interact. energy: -0.032 local terms energy: -81.742189 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -19.488 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: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -223.529240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.529240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.937661 (E_RNA) where: Base-Base interactions energy: -153.799 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.776 local terms energy: -73.804175 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 243 Temperature: 1.028571 Total energy: -189.600742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.600742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.956583 (E_RNA) where: Base-Base interactions energy: -131.217 where: short stacking energy: -45.267 Base-Backbone interact. energy: -0.230 local terms energy: -58.509316 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -12.781 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -181.225348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.225348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.367542 (E_RNA) where: Base-Base interactions energy: -116.711 where: short stacking energy: -34.562 Base-Backbone interact. energy: 0.643 local terms energy: -66.299756 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -188.330824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.330824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.647740 (E_RNA) where: Base-Base interactions energy: -118.560 where: short stacking energy: -47.215 Base-Backbone interact. energy: -0.047 local terms energy: -70.040686 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -14.929 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -179.345816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.345816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.917957 (E_RNA) where: Base-Base interactions energy: -123.565 where: short stacking energy: -57.918 Base-Backbone interact. energy: 0.473 local terms energy: -57.825819 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 1.572 (S_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: 243 Temperature: 1.285714 Total energy: -165.342507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.342507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.386713 (E_RNA) where: Base-Base interactions energy: -116.672 where: short stacking energy: -44.106 Base-Backbone interact. energy: 0.245 local terms energy: -49.958984 where: bonds (distance) C4'-P energy: -7.537 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -10.922 flat angles P-C4'-P energy: -4.039 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 1.044 (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: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -135.697628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.697628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.609303 (E_RNA) where: Base-Base interactions energy: -81.948 where: short stacking energy: -36.531 Base-Backbone interact. energy: 0.469 local terms energy: -59.130201 where: bonds (distance) C4'-P energy: -13.125 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 4.912 (S_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: 244 Temperature: 0.900000 Total energy: -240.362951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.362951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.520699 (E_RNA) where: Base-Base interactions energy: -161.883 where: short stacking energy: -73.749 Base-Backbone interact. energy: 0.476 local terms energy: -80.004613 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -18.654 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -231.219061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.219061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.418267 (E_RNA) where: Base-Base interactions energy: -153.065 where: short stacking energy: -66.411 Base-Backbone interact. energy: -0.116 local terms energy: -78.719571 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -19.081 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -210.025060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.025060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.195589 (E_RNA) where: Base-Base interactions energy: -140.839 where: short stacking energy: -55.968 Base-Backbone interact. energy: 0.150 local terms energy: -69.506371 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -15.404 flat angles P-C4'-P energy: -12.061 tors. eta vs tors. theta energy: -14.296 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -174.213065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.213065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.810862 (E_RNA) where: Base-Base interactions energy: -115.701 where: short stacking energy: -43.247 Base-Backbone interact. energy: -1.001 local terms energy: -61.108481 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -9.599 flat angles C4'-P-C4' energy: -11.855 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -9.448 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -200.075543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.075543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.635196 (E_RNA) where: Base-Base interactions energy: -128.348 where: short stacking energy: -49.187 Base-Backbone interact. energy: 0.024 local terms energy: -72.311203 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -157.954429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.954429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.676972 (E_RNA) where: Base-Base interactions energy: -104.253 where: short stacking energy: -41.259 Base-Backbone interact. energy: 0.140 local terms energy: -56.564298 where: bonds (distance) C4'-P energy: -8.883 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -8.597 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 2.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -161.541808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.541808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.704876 (E_RNA) where: Base-Base interactions energy: -114.896 where: short stacking energy: -34.510 Base-Backbone interact. energy: -0.623 local terms energy: -47.185498 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -7.675 flat angles C4'-P-C4' energy: -12.131 flat angles P-C4'-P energy: -4.045 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -128.461533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.461533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.546456 (E_RNA) where: Base-Base interactions energy: -73.052 where: short stacking energy: -11.209 Base-Backbone interact. energy: -0.366 local terms energy: -58.128614 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -2.423 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 3.085 (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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -240.559619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.559619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.661033 (E_RNA) where: Base-Base interactions energy: -161.817 where: short stacking energy: -73.039 Base-Backbone interact. energy: -0.290 local terms energy: -79.418087 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.964286 Total energy: -231.391538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.391538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.391538 (E_RNA) where: Base-Base interactions energy: -158.429 where: short stacking energy: -72.622 Base-Backbone interact. energy: -0.110 local terms energy: -73.327768 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -216.749683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.749683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.628376 (E_RNA) where: Base-Base interactions energy: -139.155 where: short stacking energy: -52.699 Base-Backbone interact. energy: -0.131 local terms energy: -78.547929 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -15.839 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -197.376593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.376593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.902039 (E_RNA) where: Base-Base interactions energy: -132.561 where: short stacking energy: -46.951 Base-Backbone interact. energy: -0.236 local terms energy: -65.104903 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -15.446 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -11.530 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -169.569537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.569537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.027478 (E_RNA) where: Base-Base interactions energy: -103.659 where: short stacking energy: -46.899 Base-Backbone interact. energy: -0.440 local terms energy: -67.928349 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -8.739 tors. eta vs tors. theta energy: -10.009 Dist. restrs. and SS energy: 2.458 (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: 6 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -177.643386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.643386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.084588 (E_RNA) where: Base-Base interactions energy: -126.664 where: short stacking energy: -54.037 Base-Backbone interact. energy: 0.262 local terms energy: -52.682384 where: bonds (distance) C4'-P energy: -7.635 bonds (distance) P-C4' energy: -10.681 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -170.322316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.322316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.200428 (E_RNA) where: Base-Base interactions energy: -121.341 where: short stacking energy: -42.821 Base-Backbone interact. energy: 1.195 local terms energy: -52.054277 where: bonds (distance) C4'-P energy: -9.900 bonds (distance) P-C4' energy: -13.220 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 1.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -135.890486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.890486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.746810 (E_RNA) where: Base-Base interactions energy: -91.789 where: short stacking energy: -35.565 Base-Backbone interact. energy: -0.316 local terms energy: -50.641264 where: bonds (distance) C4'-P energy: -8.742 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -2.378 Dist. restrs. and SS energy: 6.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -234.321911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.321911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.528636 (E_RNA) where: Base-Base interactions energy: -159.170 where: short stacking energy: -73.789 Base-Backbone interact. energy: -0.107 local terms energy: -78.333700 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -13.435 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -239.861229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.861229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.009260 (E_RNA) where: Base-Base interactions energy: -159.778 where: short stacking energy: -73.630 Base-Backbone interact. energy: 0.785 local terms energy: -81.714171 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -14.183 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -202.778399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.778399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.236201 (E_RNA) where: Base-Base interactions energy: -137.945 where: short stacking energy: -54.322 Base-Backbone interact. energy: -0.200 local terms energy: -65.848414 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -9.662 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -203.555617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.555617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.003041 (E_RNA) where: Base-Base interactions energy: -136.664 where: short stacking energy: -57.344 Base-Backbone interact. energy: 0.039 local terms energy: -67.378096 where: bonds (distance) C4'-P energy: -12.818 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -16.605 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: 5, replica: 6 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -183.009514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.009514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.503694 (E_RNA) where: Base-Base interactions energy: -118.362 where: short stacking energy: -44.074 Base-Backbone interact. energy: 0.433 local terms energy: -66.574549 where: bonds (distance) C4'-P energy: -13.185 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -12.455 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -177.680554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.680554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.303578 (E_RNA) where: Base-Base interactions energy: -120.375 where: short stacking energy: -47.388 Base-Backbone interact. energy: 2.069 local terms energy: -60.997907 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -11.092 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -129.590249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.590249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.101999 (E_RNA) where: Base-Base interactions energy: -91.115 where: short stacking energy: -37.479 Base-Backbone interact. energy: -0.162 local terms energy: -40.825678 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -7.297 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -2.971 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -178.680667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.680667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.022636 (E_RNA) where: Base-Base interactions energy: -106.429 where: short stacking energy: -33.644 Base-Backbone interact. energy: -0.597 local terms energy: -72.996348 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -14.074 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -226.876228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.876228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.034966 (E_RNA) where: Base-Base interactions energy: -147.217 where: short stacking energy: -62.852 Base-Backbone interact. energy: -0.755 local terms energy: -80.265991 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -17.423 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -236.934150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.934150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.090310 (E_RNA) where: Base-Base interactions energy: -153.963 where: short stacking energy: -66.531 Base-Backbone interact. energy: -0.500 local terms energy: -83.084532 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -22.082 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -209.497480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.497480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.498127 (E_RNA) where: Base-Base interactions energy: -134.604 where: short stacking energy: -54.657 Base-Backbone interact. energy: -0.146 local terms energy: -78.196448 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -186.799723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.799723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.358671 (E_RNA) where: Base-Base interactions energy: -120.548 where: short stacking energy: -47.320 Base-Backbone interact. energy: -0.626 local terms energy: -66.185184 where: bonds (distance) C4'-P energy: -15.574 bonds (distance) P-C4' energy: -16.176 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -10.539 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -205.648459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.648459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.045515 (E_RNA) where: Base-Base interactions energy: -135.506 where: short stacking energy: -56.016 Base-Backbone interact. energy: -0.102 local terms energy: -70.437405 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -10.006 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -15.979 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: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -167.308039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.308039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.894150 (E_RNA) where: Base-Base interactions energy: -110.131 where: short stacking energy: -42.025 Base-Backbone interact. energy: -0.173 local terms energy: -58.590112 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -10.219 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -8.690 tors. eta vs tors. theta energy: -9.880 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -178.027187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.027187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.483627 (E_RNA) where: Base-Base interactions energy: -120.812 where: short stacking energy: -46.547 Base-Backbone interact. energy: 1.360 local terms energy: -60.031959 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -165.680944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.680944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.462279 (E_RNA) where: Base-Base interactions energy: -101.327 where: short stacking energy: -38.837 Base-Backbone interact. energy: -0.605 local terms energy: -65.530723 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -13.123 Dist. restrs. and SS energy: 1.781 (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: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -248.723761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.723761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.788247 (E_RNA) where: Base-Base interactions energy: -164.626 where: short stacking energy: -72.720 Base-Backbone interact. energy: -0.327 local terms energy: -84.688481 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -23.595 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -225.503657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.503657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.866193 (E_RNA) where: Base-Base interactions energy: -149.097 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.167 local terms energy: -77.805777 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -9.776 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -19.604 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.028571 Total energy: -190.549478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.549478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.698490 (E_RNA) where: Base-Base interactions energy: -124.587 where: short stacking energy: -53.382 Base-Backbone interact. energy: -0.429 local terms energy: -70.682759 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 5.149 (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: 248 Temperature: 1.092857 Total energy: -189.498326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.498326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.810771 (E_RNA) where: Base-Base interactions energy: -132.349 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.110 local terms energy: -58.845237 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -1.124 tors. eta vs tors. theta energy: -13.333 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -205.561383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.561383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.080921 (E_RNA) where: Base-Base interactions energy: -136.722 where: short stacking energy: -57.907 Base-Backbone interact. energy: -0.053 local terms energy: -69.305960 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -17.053 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.221429 Total energy: -167.267210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.267210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.647904 (E_RNA) where: Base-Base interactions energy: -112.775 where: short stacking energy: -26.681 Base-Backbone interact. energy: -0.624 local terms energy: -56.249022 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -9.002 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -9.197 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -167.473938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.473938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.406579 (E_RNA) where: Base-Base interactions energy: -109.151 where: short stacking energy: -40.757 Base-Backbone interact. energy: -0.049 local terms energy: -59.206340 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -8.191 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -149.871656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.871656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.383406 (E_RNA) where: Base-Base interactions energy: -102.332 where: short stacking energy: -33.935 Base-Backbone interact. energy: -0.863 local terms energy: -47.188948 where: bonds (distance) C4'-P energy: -8.162 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -249.183506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.183506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.451163 (E_RNA) where: Base-Base interactions energy: -163.196 where: short stacking energy: -74.660 Base-Backbone interact. energy: -0.241 local terms energy: -88.696690 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -234.397723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.397723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.842168 (E_RNA) where: Base-Base interactions energy: -157.959 where: short stacking energy: -72.898 Base-Backbone interact. energy: -0.110 local terms energy: -78.534285 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -8.062 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -197.923293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.923293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.558315 (E_RNA) where: Base-Base interactions energy: -140.179 where: short stacking energy: -61.839 Base-Backbone interact. energy: -0.325 local terms energy: -61.054076 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -215.988262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.988262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.453292 (E_RNA) where: Base-Base interactions energy: -141.889 where: short stacking energy: -61.187 Base-Backbone interact. energy: -0.094 local terms energy: -74.963297 where: bonds (distance) C4'-P energy: -11.595 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -16.738 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -191.322849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.322849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.127653 (E_RNA) where: Base-Base interactions energy: -129.336 where: short stacking energy: -57.063 Base-Backbone interact. energy: 1.834 local terms energy: -65.051308 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -9.128 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -14.064 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -179.317783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.317783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.942978 (E_RNA) where: Base-Base interactions energy: -118.180 where: short stacking energy: -39.873 Base-Backbone interact. energy: -0.479 local terms energy: -61.284273 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -5.070 tors. eta vs tors. theta energy: -8.362 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -160.786104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.786104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.483363 (E_RNA) where: Base-Base interactions energy: -111.218 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.129 local terms energy: -51.135803 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -5.257 flat angles P-C4'-P energy: -5.996 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -154.507499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.507499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.627529 (E_RNA) where: Base-Base interactions energy: -102.078 where: short stacking energy: -33.254 Base-Backbone interact. energy: -0.871 local terms energy: -53.678802 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -3.729 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 2.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -244.109353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.109353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.152576 (E_RNA) where: Base-Base interactions energy: -164.638 where: short stacking energy: -73.281 Base-Backbone interact. energy: -0.121 local terms energy: -81.507276 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -15.792 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -241.527822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.527822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.661070 (E_RNA) where: Base-Base interactions energy: -154.019 where: short stacking energy: -67.643 Base-Backbone interact. energy: -0.466 local terms energy: -88.030695 where: bonds (distance) C4'-P energy: -16.824 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -222.153261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.153261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.417631 (E_RNA) where: Base-Base interactions energy: -147.580 where: short stacking energy: -65.283 Base-Backbone interact. energy: -0.064 local terms energy: -75.638551 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -21.241 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -179.121183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.121183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.851547 (E_RNA) where: Base-Base interactions energy: -119.281 where: short stacking energy: -46.753 Base-Backbone interact. energy: 0.158 local terms energy: -63.911488 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -184.013996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.013996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.670315 (E_RNA) where: Base-Base interactions energy: -126.151 where: short stacking energy: -41.585 Base-Backbone interact. energy: 0.323 local terms energy: -58.841953 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -2.400 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -13.625 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: 6, replica: 1 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -182.282388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.282388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.033122 (E_RNA) where: Base-Base interactions energy: -115.553 where: short stacking energy: -46.109 Base-Backbone interact. energy: -0.144 local terms energy: -69.173389 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -11.849 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -150.699384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.699384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.729836 (E_RNA) where: Base-Base interactions energy: -92.857 where: short stacking energy: -31.779 Base-Backbone interact. energy: -0.090 local terms energy: -62.783207 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -3.503 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -163.165795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.165795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.206604 (E_RNA) where: Base-Base interactions energy: -104.653 where: short stacking energy: -35.190 Base-Backbone interact. energy: 1.052 local terms energy: -62.605745 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -240.326064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.326064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.699464 (E_RNA) where: Base-Base interactions energy: -159.981 where: short stacking energy: -75.788 Base-Backbone interact. energy: -0.083 local terms energy: -85.235261 where: bonds (distance) C4'-P energy: -15.128 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.600 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -231.825992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.825992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.257947 (E_RNA) where: Base-Base interactions energy: -149.670 where: short stacking energy: -69.125 Base-Backbone interact. energy: -0.008 local terms energy: -82.913749 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -16.255 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -229.494978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.494978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.549287 (E_RNA) where: Base-Base interactions energy: -152.782 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.370 local terms energy: -76.952116 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -203.997047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.997047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.532851 (E_RNA) where: Base-Base interactions energy: -133.280 where: short stacking energy: -52.895 Base-Backbone interact. energy: -0.440 local terms energy: -70.813441 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -10.767 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -15.340 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -178.412491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.412491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.043433 (E_RNA) where: Base-Base interactions energy: -117.660 where: short stacking energy: -40.752 Base-Backbone interact. energy: -0.234 local terms energy: -62.149087 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -195.718157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.718157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.501276 (E_RNA) where: Base-Base interactions energy: -130.134 where: short stacking energy: -47.687 Base-Backbone interact. energy: -0.284 local terms energy: -66.083658 where: bonds (distance) C4'-P energy: -8.444 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -140.077393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.077393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.411566 (E_RNA) where: Base-Base interactions energy: -84.780 where: short stacking energy: -32.236 Base-Backbone interact. energy: 0.105 local terms energy: -58.736331 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -9.141 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -5.504 Dist. restrs. and SS energy: 3.334 (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: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -143.803551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.803551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.746131 (E_RNA) where: Base-Base interactions energy: -91.537 where: short stacking energy: -31.048 Base-Backbone interact. energy: -0.139 local terms energy: -56.070921 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -249.427267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.427267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.672084 (E_RNA) where: Base-Base interactions energy: -165.741 where: short stacking energy: -74.560 Base-Backbone interact. energy: -0.059 local terms energy: -86.977269 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -17.586 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -234.173044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.173044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.465408 (E_RNA) where: Base-Base interactions energy: -150.965 where: short stacking energy: -76.894 Base-Backbone interact. energy: -0.005 local terms energy: -83.495910 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -20.629 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -222.544915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.544915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.880061 (E_RNA) where: Base-Base interactions energy: -149.394 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.316 local terms energy: -73.169999 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -16.778 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -204.556224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.556224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.942878 (E_RNA) where: Base-Base interactions energy: -136.808 where: short stacking energy: -53.116 Base-Backbone interact. energy: -0.901 local terms energy: -67.233279 where: bonds (distance) C4'-P energy: -6.287 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -18.652 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: 1 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -202.861882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.861882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.991866 (E_RNA) where: Base-Base interactions energy: -129.387 where: short stacking energy: -52.359 Base-Backbone interact. energy: 1.581 local terms energy: -75.846005 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -13.658 tors. eta vs tors. theta energy: -12.238 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -176.514172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.514172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.977947 (E_RNA) where: Base-Base interactions energy: -117.348 where: short stacking energy: -47.997 Base-Backbone interact. energy: -0.385 local terms energy: -60.244925 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 1.464 (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: 5 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -156.660074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.660074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.968969 (E_RNA) where: Base-Base interactions energy: -111.974 where: short stacking energy: -37.823 Base-Backbone interact. energy: -0.910 local terms energy: -45.085080 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -4.668 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 1.309 (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: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -132.128462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.128462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.135920 (E_RNA) where: Base-Base interactions energy: -87.065 where: short stacking energy: -35.810 Base-Backbone interact. energy: -0.184 local terms energy: -51.887172 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -12.082 flat angles P-C4'-P energy: -3.940 tors. eta vs tors. theta energy: -4.611 Dist. restrs. and SS energy: 7.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -235.145471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.145471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.429749 (E_RNA) where: Base-Base interactions energy: -156.826 where: short stacking energy: -69.480 Base-Backbone interact. energy: -0.101 local terms energy: -80.000485 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -18.386 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -228.898376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.898376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.230494 (E_RNA) where: Base-Base interactions energy: -156.183 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.025 local terms energy: -73.023260 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -18.079 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: 8 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -222.805895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.805895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.940545 (E_RNA) where: Base-Base interactions energy: -150.539 where: short stacking energy: -66.351 Base-Backbone interact. energy: 0.078 local terms energy: -74.488104 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -15.845 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -204.981844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.981844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.449608 (E_RNA) where: Base-Base interactions energy: -133.698 where: short stacking energy: -50.602 Base-Backbone interact. energy: -0.228 local terms energy: -72.576717 where: bonds (distance) C4'-P energy: -13.830 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -195.060178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.060178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.214099 (E_RNA) where: Base-Base interactions energy: -133.147 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.440 local terms energy: -61.627724 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -10.828 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -9.962 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: 6 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -155.666491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.666491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.498791 (E_RNA) where: Base-Base interactions energy: -99.558 where: short stacking energy: -36.542 Base-Backbone interact. energy: -0.169 local terms energy: -58.772079 where: bonds (distance) C4'-P energy: -6.805 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -5.370 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -132.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.933467 (E_RNA) where: Base-Base interactions energy: -89.227 where: short stacking energy: -26.480 Base-Backbone interact. energy: -0.948 local terms energy: -44.757825 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -10.902 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -6.211 tors. eta vs tors. theta energy: -4.067 Dist. restrs. and SS energy: 2.798 (S_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: 253 Temperature: 1.350000 Total energy: -108.499594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.499594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.450027 (E_RNA) where: Base-Base interactions energy: -71.097 where: short stacking energy: -26.350 Base-Backbone interact. energy: -0.528 local terms energy: -43.024942 where: bonds (distance) C4'-P energy: -6.606 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -12.946 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: 2.957 Dist. restrs. and SS energy: 5.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -230.627706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.627706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.006820 (E_RNA) where: Base-Base interactions energy: -144.707 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.041 local terms energy: -86.349439 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -231.622775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.622775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.977091 (E_RNA) where: Base-Base interactions energy: -151.130 where: short stacking energy: -66.568 Base-Backbone interact. energy: -0.090 local terms energy: -80.757357 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -17.806 flat angles P-C4'-P energy: -9.710 tors. eta vs tors. theta energy: -19.613 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: 1 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -213.394434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.394434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.837601 (E_RNA) where: Base-Base interactions energy: -139.849 where: short stacking energy: -60.567 Base-Backbone interact. energy: -0.420 local terms energy: -74.650839 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -210.378086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.378086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.621486 (E_RNA) where: Base-Base interactions energy: -136.874 where: short stacking energy: -58.933 Base-Backbone interact. energy: -0.188 local terms energy: -74.585480 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -10.079 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -178.223001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.223001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.469161 (E_RNA) where: Base-Base interactions energy: -116.854 where: short stacking energy: -43.163 Base-Backbone interact. energy: -0.316 local terms energy: -63.299275 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -6.782 Dist. restrs. and SS energy: 2.246 (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: 7 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -195.221655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.221655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.345537 (E_RNA) where: Base-Base interactions energy: -127.462 where: short stacking energy: -47.812 Base-Backbone interact. energy: 0.451 local terms energy: -68.334514 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -11.200 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -14.434 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: 254 Temperature: 1.285714 Total energy: -145.609269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.609269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.165497 (E_RNA) where: Base-Base interactions energy: -81.658 where: short stacking energy: -26.841 Base-Backbone interact. energy: -1.041 local terms energy: -64.467014 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -4.511 tors. eta vs tors. theta energy: -4.606 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -129.638922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.638922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.870357 (E_RNA) where: Base-Base interactions energy: -81.430 where: short stacking energy: -28.015 Base-Backbone interact. energy: 0.067 local terms energy: -53.531531 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 5.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -230.301603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.301603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.350226 (E_RNA) where: Base-Base interactions energy: -150.351 where: short stacking energy: -65.704 Base-Backbone interact. energy: -0.008 local terms energy: -79.991620 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: -18.553 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -234.169508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.169508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.281439 (E_RNA) where: Base-Base interactions energy: -159.345 where: short stacking energy: -68.938 Base-Backbone interact. energy: -0.037 local terms energy: -77.527313 where: bonds (distance) C4'-P energy: -16.250 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -214.055745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.055745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.494614 (E_RNA) where: Base-Base interactions energy: -147.598 where: short stacking energy: -64.982 Base-Backbone interact. energy: -0.102 local terms energy: -72.448280 where: bonds (distance) C4'-P energy: -13.803 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.653 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -206.611239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.611239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.312515 (E_RNA) where: Base-Base interactions energy: -134.107 where: short stacking energy: -57.015 Base-Backbone interact. energy: -1.084 local terms energy: -72.122048 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -14.428 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -200.221975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.221975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.905059 (E_RNA) where: Base-Base interactions energy: -142.577 where: short stacking energy: -53.307 Base-Backbone interact. energy: -0.351 local terms energy: -57.985813 where: bonds (distance) C4'-P energy: -8.101 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -3.706 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -184.289192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.289192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.734598 (E_RNA) where: Base-Base interactions energy: -128.766 where: short stacking energy: -44.807 Base-Backbone interact. energy: -0.604 local terms energy: -56.365031 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -13.857 flat angles C4'-P-C4' energy: -14.613 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -7.612 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -123.368647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.368647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.196562 (E_RNA) where: Base-Base interactions energy: -80.288 where: short stacking energy: -24.192 Base-Backbone interact. energy: -0.491 local terms energy: -50.417950 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -0.344 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 7.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -114.907550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.907550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.124717 (E_RNA) where: Base-Base interactions energy: -75.441 where: short stacking energy: -31.700 Base-Backbone interact. energy: -0.357 local terms energy: -48.326474 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -12.070 flat angles P-C4'-P energy: -4.938 tors. eta vs tors. theta energy: -8.456 Dist. restrs. and SS energy: 9.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -232.263513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.263513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.639416 (E_RNA) where: Base-Base interactions energy: -159.705 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.022 local terms energy: -75.123909 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -223.369170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.369170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.419222 (E_RNA) where: Base-Base interactions energy: -147.942 where: short stacking energy: -63.023 Base-Backbone interact. energy: -0.173 local terms energy: -75.305076 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -12.942 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: 6 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -207.805891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.805891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.182223 (E_RNA) where: Base-Base interactions energy: -138.326 where: short stacking energy: -54.479 Base-Backbone interact. energy: 1.473 local terms energy: -71.329457 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -13.407 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: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -199.139071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.139071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.382791 (E_RNA) where: Base-Base interactions energy: -142.629 where: short stacking energy: -60.593 Base-Backbone interact. energy: -0.180 local terms energy: -58.722486 where: bonds (distance) C4'-P energy: -7.863 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -4.862 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -200.745164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.745164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.927961 (E_RNA) where: Base-Base interactions energy: -140.469 where: short stacking energy: -54.658 Base-Backbone interact. energy: -0.280 local terms energy: -60.887733 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -13.126 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -183.191733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.191733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.174209 (E_RNA) where: Base-Base interactions energy: -128.142 where: short stacking energy: -51.452 Base-Backbone interact. energy: -1.086 local terms energy: -54.945651 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -9.819 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -141.121935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.121935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.407676 (E_RNA) where: Base-Base interactions energy: -93.305 where: short stacking energy: -38.451 Base-Backbone interact. energy: -0.177 local terms energy: -51.744659 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -11.811 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 3.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -126.659056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.659056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.374133 (E_RNA) where: Base-Base interactions energy: -86.723 where: short stacking energy: -29.366 Base-Backbone interact. energy: -0.650 local terms energy: -45.272729 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -10.847 flat angles C4'-P-C4' energy: -10.974 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -5.248 Dist. restrs. and SS energy: 5.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -225.742611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.742611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.587081 (E_RNA) where: Base-Base interactions energy: -148.748 where: short stacking energy: -67.109 Base-Backbone interact. energy: -0.089 local terms energy: -79.208898 where: bonds (distance) C4'-P energy: -14.312 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -213.977710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.977710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.043722 (E_RNA) where: Base-Base interactions energy: -136.410 where: short stacking energy: -56.475 Base-Backbone interact. energy: -0.386 local terms energy: -77.247604 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -13.170 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -15.490 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: 2 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -219.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.339952 (E_RNA) where: Base-Base interactions energy: -148.241 where: short stacking energy: -67.266 Base-Backbone interact. energy: -0.002 local terms energy: -72.096313 where: bonds (distance) C4'-P energy: -11.737 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -16.962 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -215.294865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.294865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.674655 (E_RNA) where: Base-Base interactions energy: -141.500 where: short stacking energy: -60.383 Base-Backbone interact. energy: -0.456 local terms energy: -73.718337 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -5.743 tors. eta vs tors. theta energy: -20.676 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: 1 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -196.536356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.536356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.627963 (E_RNA) where: Base-Base interactions energy: -137.112 where: short stacking energy: -49.845 Base-Backbone interact. energy: 0.408 local terms energy: -60.508776 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -11.605 flat angles C4'-P-C4' energy: -7.556 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -181.508576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.508576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.616837 (E_RNA) where: Base-Base interactions energy: -124.819 where: short stacking energy: -49.349 Base-Backbone interact. energy: -0.345 local terms energy: -58.452509 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 2.108 (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: 4 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -143.080510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.080510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.202803 (E_RNA) where: Base-Base interactions energy: -84.972 where: short stacking energy: -26.788 Base-Backbone interact. energy: -0.254 local terms energy: -61.641927 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -137.048793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.048793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.293487 (E_RNA) where: Base-Base interactions energy: -91.293 where: short stacking energy: -31.390 Base-Backbone interact. energy: -1.436 local terms energy: -48.564647 where: bonds (distance) C4'-P energy: -8.174 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -2.532 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 4.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -230.588005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.588005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.242198 (E_RNA) where: Base-Base interactions energy: -152.550 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.056 local terms energy: -81.147312 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -15.835 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -215.466275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.466275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.858680 (E_RNA) where: Base-Base interactions energy: -138.463 where: short stacking energy: -57.781 Base-Backbone interact. energy: -0.547 local terms energy: -76.848772 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -18.174 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: 8 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -223.681019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.681019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.873706 (E_RNA) where: Base-Base interactions energy: -146.679 where: short stacking energy: -56.386 Base-Backbone interact. energy: -0.466 local terms energy: -77.492517 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -15.647 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -18.762 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -207.335969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.335969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.842056 (E_RNA) where: Base-Base interactions energy: -139.727 where: short stacking energy: -58.944 Base-Backbone interact. energy: -0.002 local terms energy: -68.112781 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -6.527 tors. eta vs tors. theta energy: -15.474 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: 7 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -205.709987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.709987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.907751 (E_RNA) where: Base-Base interactions energy: -133.481 where: short stacking energy: -53.485 Base-Backbone interact. energy: -0.525 local terms energy: -71.901518 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -13.360 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: 1 ===================================== Write number: 258 Temperature: 1.221429 Total energy: -194.779788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.779788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.494141 (E_RNA) where: Base-Base interactions energy: -128.260 where: short stacking energy: -46.638 Base-Backbone interact. energy: -0.215 local terms energy: -69.466971 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -8.570 tors. eta vs tors. theta energy: -15.724 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -147.497453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.497453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.542521 (E_RNA) where: Base-Base interactions energy: -95.739 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.909 local terms energy: -55.240946 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -2.495 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -135.255412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.255412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.507041 (E_RNA) where: Base-Base interactions energy: -93.862 where: short stacking energy: -34.284 Base-Backbone interact. energy: -0.300 local terms energy: -44.344408 where: bonds (distance) C4'-P energy: -7.126 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -8.031 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 3.252 (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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -230.366579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.366579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.459785 (E_RNA) where: Base-Base interactions energy: -155.395 where: short stacking energy: -68.574 Base-Backbone interact. energy: -0.099 local terms energy: -77.266489 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.301 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -231.347040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.347040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.571663 (E_RNA) where: Base-Base interactions energy: -150.596 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.288 local terms energy: -80.687065 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -12.185 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -20.177 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: 6 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -202.048224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.048224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.616925 (E_RNA) where: Base-Base interactions energy: -139.843 where: short stacking energy: -58.252 Base-Backbone interact. energy: -0.564 local terms energy: -62.210018 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -8.868 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -18.241 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: 4, replica: 7 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -212.875910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.875910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.171120 (E_RNA) where: Base-Base interactions energy: -139.613 where: short stacking energy: -49.433 Base-Backbone interact. energy: -0.487 local terms energy: -73.071434 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -12.087 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -213.993825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.993825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.173591 (E_RNA) where: Base-Base interactions energy: -144.956 where: short stacking energy: -61.143 Base-Backbone interact. energy: -0.036 local terms energy: -69.182061 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -12.494 flat angles C4'-P-C4' energy: -11.019 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -21.081 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: 1 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -200.539825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.539825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.652663 (E_RNA) where: Base-Base interactions energy: -140.317 where: short stacking energy: -52.720 Base-Backbone interact. energy: -0.337 local terms energy: -60.094363 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -8.079 flat angles P-C4'-P energy: -1.822 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -168.411500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.411500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.025368 (E_RNA) where: Base-Base interactions energy: -119.170 where: short stacking energy: -40.312 Base-Backbone interact. energy: 4.566 local terms energy: -55.420988 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -1.614 tors. eta vs tors. theta energy: -11.065 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -123.654114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.654114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.669542 (E_RNA) where: Base-Base interactions energy: -85.521 where: short stacking energy: -30.608 Base-Backbone interact. energy: -0.347 local terms energy: -46.210708 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -6.873 flat angles P-C4'-P energy: -7.366 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 8.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -228.181152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.181152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.580777 (E_RNA) where: Base-Base interactions energy: -146.707 where: short stacking energy: -64.395 Base-Backbone interact. energy: -0.129 local terms energy: -83.403208 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -17.003 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.659 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -234.981942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.981942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.974092 (E_RNA) where: Base-Base interactions energy: -153.625 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.430 local terms energy: -81.919488 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -21.462 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -212.458605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.458605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.459660 (E_RNA) where: Base-Base interactions energy: -141.768 where: short stacking energy: -46.361 Base-Backbone interact. energy: -0.587 local terms energy: -70.104969 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -16.962 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -189.840444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.840444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.275925 (E_RNA) where: Base-Base interactions energy: -119.680 where: short stacking energy: -51.010 Base-Backbone interact. energy: -0.175 local terms energy: -70.420851 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -15.071 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -203.670602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.670602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.244338 (E_RNA) where: Base-Base interactions energy: -132.912 where: short stacking energy: -59.964 Base-Backbone interact. energy: -0.241 local terms energy: -71.091438 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -14.911 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: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -194.396439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.396439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.043780 (E_RNA) where: Base-Base interactions energy: -130.222 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.014 local terms energy: -65.083136 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.503 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -166.209724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.209724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.717880 (E_RNA) where: Base-Base interactions energy: -106.110 where: short stacking energy: -39.227 Base-Backbone interact. energy: 0.846 local terms energy: -64.453692 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -9.123 Dist. restrs. and SS energy: 3.508 (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: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -168.818493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.818493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.787579 (E_RNA) where: Base-Base interactions energy: -116.597 where: short stacking energy: -49.520 Base-Backbone interact. energy: -0.647 local terms energy: -57.231516 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -12.289 flat angles P-C4'-P energy: -3.341 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -226.925912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.925912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.548763 (E_RNA) where: Base-Base interactions energy: -150.830 where: short stacking energy: -66.934 Base-Backbone interact. energy: -0.121 local terms energy: -77.285567 where: bonds (distance) C4'-P energy: -12.608 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -12.522 tors. eta vs tors. theta energy: -17.648 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -243.487998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.487998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.535137 (E_RNA) where: Base-Base interactions energy: -162.082 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.361 local terms energy: -81.092361 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -20.049 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: 7 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -215.729109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.729109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.291954 (E_RNA) where: Base-Base interactions energy: -133.375 where: short stacking energy: -51.523 Base-Backbone interact. energy: -0.800 local terms energy: -82.117152 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -15.038 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: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -208.562907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.562907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.696903 (E_RNA) where: Base-Base interactions energy: -146.027 where: short stacking energy: -59.199 Base-Backbone interact. energy: -0.370 local terms energy: -62.300629 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -14.923 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: 261 Temperature: 1.157143 Total energy: -180.247529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.247529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.876617 (E_RNA) where: Base-Base interactions energy: -125.903 where: short stacking energy: -45.445 Base-Backbone interact. energy: 2.095 local terms energy: -58.068642 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -5.518 tors. eta vs tors. theta energy: -7.640 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -181.959280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.959280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.180221 (E_RNA) where: Base-Base interactions energy: -117.987 where: short stacking energy: -45.513 Base-Backbone interact. energy: -0.875 local terms energy: -66.667716 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -11.770 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -169.466841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.466841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.741534 (E_RNA) where: Base-Base interactions energy: -115.967 where: short stacking energy: -44.151 Base-Backbone interact. energy: -0.119 local terms energy: -55.559556 where: bonds (distance) C4'-P energy: -9.064 bonds (distance) P-C4' energy: -8.251 flat angles C4'-P-C4' energy: -10.601 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -16.544 Dist. restrs. and SS energy: 1.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -140.314790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.314790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.615452 (E_RNA) where: Base-Base interactions energy: -101.555 where: short stacking energy: -41.600 Base-Backbone interact. energy: -0.309 local terms energy: -44.751741 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -13.207 flat angles C4'-P-C4' energy: -6.934 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -6.315 Dist. restrs. and SS energy: 6.301 (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: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -245.475146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.475146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.807225 (E_RNA) where: Base-Base interactions energy: -155.767 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.315 local terms energy: -89.725207 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -23.172 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: 262 Temperature: 0.964286 Total energy: -226.974452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.974452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.204315 (E_RNA) where: Base-Base interactions energy: -144.737 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.155 local terms energy: -83.413064 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -233.689460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.689460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.750544 (E_RNA) where: Base-Base interactions energy: -159.010 where: short stacking energy: -71.379 Base-Backbone interact. energy: -0.225 local terms energy: -74.515894 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -17.607 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: 262 Temperature: 1.092857 Total energy: -203.285777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.285777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.488167 (E_RNA) where: Base-Base interactions energy: -138.047 where: short stacking energy: -54.080 Base-Backbone interact. energy: -0.329 local terms energy: -65.111801 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -11.864 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: 5 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -166.608129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.608129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.601686 (E_RNA) where: Base-Base interactions energy: -114.388 where: short stacking energy: -43.352 Base-Backbone interact. energy: -1.148 local terms energy: -52.065124 where: bonds (distance) C4'-P energy: -15.404 bonds (distance) P-C4' energy: -7.690 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -173.026839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.026839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.806456 (E_RNA) where: Base-Base interactions energy: -114.960 where: short stacking energy: -40.087 Base-Backbone interact. energy: -0.412 local terms energy: -58.502345 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -10.487 flat angles P-C4'-P energy: -4.757 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -176.601699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.601699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.729783 (E_RNA) where: Base-Base interactions energy: -112.227 where: short stacking energy: -46.086 Base-Backbone interact. energy: -0.075 local terms energy: -65.427732 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 1.128 (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: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -154.277541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.277541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.972715 (E_RNA) where: Base-Base interactions energy: -113.582 where: short stacking energy: -36.476 Base-Backbone interact. energy: -0.400 local terms energy: -41.990612 where: bonds (distance) C4'-P energy: -9.758 bonds (distance) P-C4' energy: -8.969 flat angles C4'-P-C4' energy: -12.176 flat angles P-C4'-P energy: -3.313 tors. eta vs tors. theta energy: -7.774 Dist. restrs. and SS energy: 1.695 (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: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -237.455869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.455869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.618360 (E_RNA) where: Base-Base interactions energy: -150.268 where: short stacking energy: -62.593 Base-Backbone interact. energy: -0.495 local terms energy: -86.856177 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -21.314 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: 1 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -232.684680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.684680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.425488 (E_RNA) where: Base-Base interactions energy: -154.218 where: short stacking energy: -67.501 Base-Backbone interact. energy: -0.162 local terms energy: -79.045955 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -230.571006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.571006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.085270 (E_RNA) where: Base-Base interactions energy: -153.959 where: short stacking energy: -70.239 Base-Backbone interact. energy: -0.123 local terms energy: -78.162374 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -16.295 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -18.225 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -200.602085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.602085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.752286 (E_RNA) where: Base-Base interactions energy: -132.492 where: short stacking energy: -53.619 Base-Backbone interact. energy: -0.504 local terms energy: -68.112116 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -12.384 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -10.198 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -178.937695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.937695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.886035 (E_RNA) where: Base-Base interactions energy: -129.955 where: short stacking energy: -46.997 Base-Backbone interact. energy: -0.426 local terms energy: -50.500417 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -11.185 flat angles C4'-P-C4' energy: -12.524 flat angles P-C4'-P energy: -3.188 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -174.747304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.747304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.550948 (E_RNA) where: Base-Base interactions energy: -122.445 where: short stacking energy: -46.689 Base-Backbone interact. energy: 0.493 local terms energy: -55.598728 where: bonds (distance) C4'-P energy: -14.043 bonds (distance) P-C4' energy: -4.906 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 2.804 (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: 6 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -159.929982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.929982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.307520 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -33.919 Base-Backbone interact. energy: -1.158 local terms energy: -52.770393 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -6.651 flat angles P-C4'-P energy: -1.255 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -152.129602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.129602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.617742 (E_RNA) where: Base-Base interactions energy: -98.487 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.635 local terms energy: -57.495224 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -8.669 Dist. restrs. and SS energy: 4.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -246.860365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.860365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.960511 (E_RNA) where: Base-Base interactions energy: -157.736 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.297 local terms energy: -88.927598 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -18.668 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -21.454 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: 264 Temperature: 0.964286 Total energy: -224.595251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.595251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.058454 (E_RNA) where: Base-Base interactions energy: -152.453 where: short stacking energy: -61.450 Base-Backbone interact. energy: -0.482 local terms energy: -72.399341 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -218.732852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.732852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.444749 (E_RNA) where: Base-Base interactions energy: -144.405 where: short stacking energy: -58.079 Base-Backbone interact. energy: -0.114 local terms energy: -75.404973 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -195.680469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.680469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.362913 (E_RNA) where: Base-Base interactions energy: -129.800 where: short stacking energy: -55.735 Base-Backbone interact. energy: -0.513 local terms energy: -68.050321 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -14.926 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -202.737543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.737543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.975046 (E_RNA) where: Base-Base interactions energy: -135.954 where: short stacking energy: -50.338 Base-Backbone interact. energy: -0.007 local terms energy: -67.225172 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -182.728419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.728419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.952113 (E_RNA) where: Base-Base interactions energy: -128.768 where: short stacking energy: -45.286 Base-Backbone interact. energy: -0.808 local terms energy: -53.376600 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -0.068 tors. eta vs tors. theta energy: -4.194 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: 264 Temperature: 1.285714 Total energy: -164.282712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.282712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.383458 (E_RNA) where: Base-Base interactions energy: -107.245 where: short stacking energy: -37.285 Base-Backbone interact. energy: -0.276 local terms energy: -57.862301 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -7.833 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 1.101 (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: 264 Temperature: 1.350000 Total energy: -132.888101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.888101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.752560 (E_RNA) where: Base-Base interactions energy: -87.571 where: short stacking energy: -34.177 Base-Backbone interact. energy: -0.327 local terms energy: -49.854317 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -12.673 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 4.864 (S_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: 265 Temperature: 0.900000 Total energy: -229.798447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.798447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.006232 (E_RNA) where: Base-Base interactions energy: -148.230 where: short stacking energy: -64.416 Base-Backbone interact. energy: -0.379 local terms energy: -81.396756 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -16.537 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: 3 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -230.465248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.465248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.658265 (E_RNA) where: Base-Base interactions energy: -152.649 where: short stacking energy: -68.708 Base-Backbone interact. energy: -0.007 local terms energy: -78.002210 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -13.919 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -19.887 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: 1 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -221.417663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.417663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.124971 (E_RNA) where: Base-Base interactions energy: -148.710 where: short stacking energy: -66.613 Base-Backbone interact. energy: -0.576 local terms energy: -72.838955 where: bonds (distance) C4'-P energy: -10.842 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -18.627 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -202.466183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.466183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.467903 (E_RNA) where: Base-Base interactions energy: -144.129 where: short stacking energy: -58.215 Base-Backbone interact. energy: -0.028 local terms energy: -58.819244 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -6.688 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -9.757 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -189.811151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.811151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.200585 (E_RNA) where: Base-Base interactions energy: -128.814 where: short stacking energy: -55.144 Base-Backbone interact. energy: 0.493 local terms energy: -62.090120 where: bonds (distance) C4'-P energy: -13.301 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -10.565 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -12.380 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -180.960740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.960740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.349590 (E_RNA) where: Base-Base interactions energy: -125.826 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.542 local terms energy: -54.981621 where: bonds (distance) C4'-P energy: -11.856 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -12.446 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: 5 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -181.163973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.163973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.485634 (E_RNA) where: Base-Base interactions energy: -117.185 where: short stacking energy: -35.624 Base-Backbone interact. energy: -0.598 local terms energy: -64.223789 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -9.230 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -122.744952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.744952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.372775 (E_RNA) where: Base-Base interactions energy: -83.594 where: short stacking energy: -26.357 Base-Backbone interact. energy: 4.777 local terms energy: -49.289206 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -10.184 flat angles P-C4'-P energy: -5.129 tors. eta vs tors. theta energy: -5.060 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -236.013350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.013350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.354012 (E_RNA) where: Base-Base interactions energy: -155.914 where: short stacking energy: -65.997 Base-Backbone interact. energy: -0.004 local terms energy: -80.469718 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -240.177992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.177992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.589510 (E_RNA) where: Base-Base interactions energy: -164.808 where: short stacking energy: -78.359 Base-Backbone interact. energy: -0.364 local terms energy: -77.417909 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 2.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -230.959854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.959854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.183970 (E_RNA) where: Base-Base interactions energy: -144.489 where: short stacking energy: -65.677 Base-Backbone interact. energy: 0.647 local terms energy: -87.342620 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -198.462386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.462386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.820156 (E_RNA) where: Base-Base interactions energy: -133.245 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.045 local terms energy: -66.662765 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -11.480 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -13.363 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -190.453858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.453858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.829081 (E_RNA) where: Base-Base interactions energy: -130.994 where: short stacking energy: -47.913 Base-Backbone interact. energy: -0.760 local terms energy: -59.769149 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -181.216949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.216949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.405148 (E_RNA) where: Base-Base interactions energy: -123.508 where: short stacking energy: -49.206 Base-Backbone interact. energy: -0.572 local terms energy: -57.503325 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -11.148 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -181.147042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.147042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.742383 (E_RNA) where: Base-Base interactions energy: -121.516 where: short stacking energy: -43.320 Base-Backbone interact. energy: 0.786 local terms energy: -61.016821 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -8.875 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -14.390 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -131.966496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.966496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.419081 (E_RNA) where: Base-Base interactions energy: -78.698 where: short stacking energy: -31.639 Base-Backbone interact. energy: -0.129 local terms energy: -62.249669 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -239.043529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.043529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.399451 (E_RNA) where: Base-Base interactions energy: -160.308 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.293 local terms energy: -78.963996 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -236.008126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.008126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.281989 (E_RNA) where: Base-Base interactions energy: -155.105 where: short stacking energy: -71.648 Base-Backbone interact. energy: -0.606 local terms energy: -80.743929 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -221.268914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.268914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.571572 (E_RNA) where: Base-Base interactions energy: -146.648 where: short stacking energy: -63.352 Base-Backbone interact. energy: -0.287 local terms energy: -74.636770 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -208.475132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.475132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.579946 (E_RNA) where: Base-Base interactions energy: -138.447 where: short stacking energy: -56.514 Base-Backbone interact. energy: -0.039 local terms energy: -73.278371 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -13.105 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -197.393617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.393617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.370612 (E_RNA) where: Base-Base interactions energy: -126.816 where: short stacking energy: -54.923 Base-Backbone interact. energy: -0.520 local terms energy: -71.033783 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -181.643403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.643403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.140221 (E_RNA) where: Base-Base interactions energy: -124.350 where: short stacking energy: -48.835 Base-Backbone interact. energy: -1.184 local terms energy: -57.637475 where: bonds (distance) C4'-P energy: -1.416 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -13.733 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -172.310707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.310707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.615298 (E_RNA) where: Base-Base interactions energy: -111.316 where: short stacking energy: -38.407 Base-Backbone interact. energy: 0.007 local terms energy: -61.306681 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -7.716 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: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -115.235768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.235768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.229939 (E_RNA) where: Base-Base interactions energy: -78.247 where: short stacking energy: -31.278 Base-Backbone interact. energy: 1.921 local terms energy: -47.008673 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -10.829 flat angles C4'-P-C4' energy: -12.855 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -254.483340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.483340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.483340 (E_RNA) where: Base-Base interactions energy: -168.280 where: short stacking energy: -78.222 Base-Backbone interact. energy: -0.502 local terms energy: -85.934932 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -221.392576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.392576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.584600 (E_RNA) where: Base-Base interactions energy: -150.134 where: short stacking energy: -61.008 Base-Backbone interact. energy: 0.067 local terms energy: -71.518067 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -13.433 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -17.016 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: 8 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -216.128063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.128063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.399932 (E_RNA) where: Base-Base interactions energy: -140.731 where: short stacking energy: -50.170 Base-Backbone interact. energy: -0.638 local terms energy: -75.030908 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -214.086567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.086567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.093049 (E_RNA) where: Base-Base interactions energy: -140.892 where: short stacking energy: -61.591 Base-Backbone interact. energy: -0.013 local terms energy: -75.461775 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -13.532 tors. eta vs tors. theta energy: -16.956 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -184.523179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.523179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.002790 (E_RNA) where: Base-Base interactions energy: -120.767 where: short stacking energy: -43.923 Base-Backbone interact. energy: -0.763 local terms energy: -63.473057 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -11.107 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -191.694848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.694848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.730662 (E_RNA) where: Base-Base interactions energy: -131.331 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.707 local terms energy: -59.693065 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -9.347 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -172.113041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.113041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.600832 (E_RNA) where: Base-Base interactions energy: -118.602 where: short stacking energy: -45.275 Base-Backbone interact. energy: 4.641 local terms energy: -58.639793 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -8.375 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -111.022900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.022900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.673813 (E_RNA) where: Base-Base interactions energy: -65.419 where: short stacking energy: -17.661 Base-Backbone interact. energy: -0.466 local terms energy: -49.789456 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -10.732 flat angles C4'-P-C4' energy: -12.271 flat angles P-C4'-P energy: -6.297 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 4.651 (S_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: 269 Temperature: 0.900000 Total energy: -250.410426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.410426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.539402 (E_RNA) where: Base-Base interactions energy: -168.730 where: short stacking energy: -77.353 Base-Backbone interact. energy: -0.161 local terms energy: -82.142731 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -232.403004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.403004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.433437 (E_RNA) where: Base-Base interactions energy: -150.611 where: short stacking energy: -63.706 Base-Backbone interact. energy: -0.484 local terms energy: -81.338855 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -19.895 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: 8 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -211.179669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.179669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.261910 (E_RNA) where: Base-Base interactions energy: -140.615 where: short stacking energy: -58.753 Base-Backbone interact. energy: -0.270 local terms energy: -70.376954 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -16.962 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: 269 Temperature: 1.092857 Total energy: -221.351445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.351445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.454927 (E_RNA) where: Base-Base interactions energy: -147.363 where: short stacking energy: -65.030 Base-Backbone interact. energy: -0.037 local terms energy: -74.550325 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -178.328922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.328922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.442884 (E_RNA) where: Base-Base interactions energy: -113.769 where: short stacking energy: -41.898 Base-Backbone interact. energy: -0.658 local terms energy: -65.294009 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.444 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -194.083328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.083328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.475663 (E_RNA) where: Base-Base interactions energy: -128.135 where: short stacking energy: -44.085 Base-Backbone interact. energy: -0.846 local terms energy: -65.494453 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -1.506 tors. eta vs tors. theta energy: -11.842 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -154.466134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.466134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.288269 (E_RNA) where: Base-Base interactions energy: -106.750 where: short stacking energy: -40.785 Base-Backbone interact. energy: -0.180 local terms energy: -51.269942 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -9.187 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -8.633 Dist. restrs. and SS energy: 2.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -134.986562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.986562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.792096 (E_RNA) where: Base-Base interactions energy: -84.126 where: short stacking energy: -39.618 Base-Backbone interact. energy: -0.551 local terms energy: -62.009626 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -4.775 Dist. restrs. and SS energy: 7.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -251.214125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.214125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.670167 (E_RNA) where: Base-Base interactions energy: -167.142 where: short stacking energy: -75.762 Base-Backbone interact. energy: -0.048 local terms energy: -84.870218 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -21.797 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -234.476899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.476899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.952338 (E_RNA) where: Base-Base interactions energy: -150.441 where: short stacking energy: -67.599 Base-Backbone interact. energy: -0.415 local terms energy: -84.126154 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -17.021 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -197.935324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.935324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.026134 (E_RNA) where: Base-Base interactions energy: -128.985 where: short stacking energy: -41.742 Base-Backbone interact. energy: -0.106 local terms energy: -68.935080 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -203.954909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.954909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.987722 (E_RNA) where: Base-Base interactions energy: -136.073 where: short stacking energy: -48.533 Base-Backbone interact. energy: -0.304 local terms energy: -67.610172 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -6.975 tors. eta vs tors. theta energy: -11.427 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: 270 Temperature: 1.157143 Total energy: -182.023670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.023670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.393542 (E_RNA) where: Base-Base interactions energy: -122.508 where: short stacking energy: -41.376 Base-Backbone interact. energy: -0.490 local terms energy: -59.396306 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -3.123 tors. eta vs tors. theta energy: -9.535 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: 5 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -172.698229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.698229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.034097 (E_RNA) where: Base-Base interactions energy: -112.151 where: short stacking energy: -41.749 Base-Backbone interact. energy: -0.152 local terms energy: -60.731222 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -7.654 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -13.029 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -157.591612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.591612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.427035 (E_RNA) where: Base-Base interactions energy: -99.576 where: short stacking energy: -28.457 Base-Backbone interact. energy: -0.323 local terms energy: -61.298135 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -4.289 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -154.005828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.005828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.584082 (E_RNA) where: Base-Base interactions energy: -93.989 where: short stacking energy: -35.134 Base-Backbone interact. energy: -0.400 local terms energy: -61.703036 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -16.654 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -7.240 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -248.552114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.552114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.776258 (E_RNA) where: Base-Base interactions energy: -166.376 where: short stacking energy: -75.924 Base-Backbone interact. energy: -0.071 local terms energy: -82.456936 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -230.211286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.211286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.916102 (E_RNA) where: Base-Base interactions energy: -144.043 where: short stacking energy: -66.474 Base-Backbone interact. energy: -0.468 local terms energy: -86.404272 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -18.669 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: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -199.299945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.299945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.438225 (E_RNA) where: Base-Base interactions energy: -130.888 where: short stacking energy: -51.605 Base-Backbone interact. energy: -0.002 local terms energy: -68.548397 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -6.256 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -14.495 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: 7 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -197.900128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.900128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.986601 (E_RNA) where: Base-Base interactions energy: -133.354 where: short stacking energy: -48.273 Base-Backbone interact. energy: -0.919 local terms energy: -63.982606 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -197.038198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.038198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.258855 (E_RNA) where: Base-Base interactions energy: -132.906 where: short stacking energy: -49.255 Base-Backbone interact. energy: -0.298 local terms energy: -64.055191 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -12.543 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: 6, replica: 4 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -151.732275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.732275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.440580 (E_RNA) where: Base-Base interactions energy: -108.566 where: short stacking energy: -40.948 Base-Backbone interact. energy: -1.232 local terms energy: -44.304460 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -11.737 flat angles P-C4'-P energy: -1.768 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -160.747159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.747159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.750408 (E_RNA) where: Base-Base interactions energy: -119.353 where: short stacking energy: -47.857 Base-Backbone interact. energy: -0.450 local terms energy: -47.992831 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -5.881 flat angles P-C4'-P energy: -4.828 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 6.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -165.459506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.459506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.764799 (E_RNA) where: Base-Base interactions energy: -111.972 where: short stacking energy: -44.383 Base-Backbone interact. energy: -0.973 local terms energy: -52.962085 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -3.784 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -237.594275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.594275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.012150 (E_RNA) where: Base-Base interactions energy: -150.038 where: short stacking energy: -69.560 Base-Backbone interact. energy: -0.621 local terms energy: -88.010935 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -236.257166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.257166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.406193 (E_RNA) where: Base-Base interactions energy: -156.179 where: short stacking energy: -69.646 Base-Backbone interact. energy: -0.014 local terms energy: -80.830220 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -22.454 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -198.684589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.948384 (E_RNA) where: Base-Base interactions energy: -129.934 where: short stacking energy: -49.705 Base-Backbone interact. energy: 0.709 local terms energy: -69.723442 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -13.780 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -191.012303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.012303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.742939 (E_RNA) where: Base-Base interactions energy: -128.191 where: short stacking energy: -53.780 Base-Backbone interact. energy: -0.480 local terms energy: -65.289462 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -15.279 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -14.375 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -199.999929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.999929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.452040 (E_RNA) where: Base-Base interactions energy: -125.537 where: short stacking energy: -48.143 Base-Backbone interact. energy: -0.333 local terms energy: -74.581937 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -15.435 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -159.064727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.064727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.286426 (E_RNA) where: Base-Base interactions energy: -109.414 where: short stacking energy: -38.794 Base-Backbone interact. energy: -0.594 local terms energy: -50.277874 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -11.729 flat angles P-C4'-P energy: -2.238 tors. eta vs tors. theta energy: -2.274 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -166.126718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.126718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.491410 (E_RNA) where: Base-Base interactions energy: -114.731 where: short stacking energy: -43.584 Base-Backbone interact. energy: -1.129 local terms energy: -52.587878 where: bonds (distance) C4'-P energy: -7.683 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -10.038 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -148.048355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.048355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.843768 (E_RNA) where: Base-Base interactions energy: -106.925 where: short stacking energy: -44.536 Base-Backbone interact. energy: -1.096 local terms energy: -43.822668 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -3.967 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -219.921425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.921425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.189158 (E_RNA) where: Base-Base interactions energy: -137.977 where: short stacking energy: -52.847 Base-Backbone interact. energy: -0.501 local terms energy: -81.852931 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -14.221 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -240.196559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.196559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.428078 (E_RNA) where: Base-Base interactions energy: -161.577 where: short stacking energy: -75.446 Base-Backbone interact. energy: -0.050 local terms energy: -79.080611 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -20.623 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -198.058464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.058464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840285 (E_RNA) where: Base-Base interactions energy: -133.110 where: short stacking energy: -56.257 Base-Backbone interact. energy: -0.017 local terms energy: -65.713988 where: bonds (distance) C4'-P energy: -11.638 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -14.777 Dist. restrs. and SS energy: 0.782 (S_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: 1.092857 Total energy: -202.899233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.899233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.393635 (E_RNA) where: Base-Base interactions energy: -139.701 where: short stacking energy: -57.759 Base-Backbone interact. energy: -0.218 local terms energy: -63.474541 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -6.214 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -16.336 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: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.157143 Total energy: -199.137333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.137333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.439505 (E_RNA) where: Base-Base interactions energy: -136.129 where: short stacking energy: -51.000 Base-Backbone interact. energy: -0.974 local terms energy: -62.336196 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -12.245 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: 6 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -170.793763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.793763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.362712 (E_RNA) where: Base-Base interactions energy: -121.047 where: short stacking energy: -38.063 Base-Backbone interact. energy: -0.216 local terms energy: -50.099686 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -11.505 flat angles C4'-P-C4' energy: -6.462 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -7.262 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: 4 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -140.178703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.178703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.084148 (E_RNA) where: Base-Base interactions energy: -99.884 where: short stacking energy: -30.081 Base-Backbone interact. energy: -0.166 local terms energy: -41.439731 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -11.431 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -5.164 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -170.698844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.698844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.823248 (E_RNA) where: Base-Base interactions energy: -111.753 where: short stacking energy: -46.663 Base-Backbone interact. energy: -0.482 local terms energy: -60.588586 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -6.229 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 2.124 (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: 274 Temperature: 0.900000 Total energy: -235.113802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.113802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.559975 (E_RNA) where: Base-Base interactions energy: -162.616 where: short stacking energy: -74.444 Base-Backbone interact. energy: -0.053 local terms energy: -73.157693 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -14.287 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -223.390753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.390753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.031822 (E_RNA) where: Base-Base interactions energy: -138.484 where: short stacking energy: -57.158 Base-Backbone interact. energy: -0.933 local terms energy: -85.141630 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -17.203 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -215.196653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.196653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.739146 (E_RNA) where: Base-Base interactions energy: -146.292 where: short stacking energy: -59.436 Base-Backbone interact. energy: -0.104 local terms energy: -69.344061 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -4.860 tors. eta vs tors. theta energy: -18.533 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: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -212.868378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.868378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.312090 (E_RNA) where: Base-Base interactions energy: -146.739 where: short stacking energy: -63.551 Base-Backbone interact. energy: -0.041 local terms energy: -66.532579 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -4.989 flat angles P-C4'-P energy: -8.154 tors. eta vs tors. theta energy: -17.424 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: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -206.791420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.791420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.908660 (E_RNA) where: Base-Base interactions energy: -139.017 where: short stacking energy: -47.816 Base-Backbone interact. energy: -0.235 local terms energy: -69.239972 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -11.213 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.583 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -190.059487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.059487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.886844 (E_RNA) where: Base-Base interactions energy: -129.116 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.708 local terms energy: -62.535343 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -8.998 flat angles P-C4'-P energy: -11.311 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -152.869616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.869616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.533342 (E_RNA) where: Base-Base interactions energy: -101.961 where: short stacking energy: -28.801 Base-Backbone interact. energy: -0.383 local terms energy: -52.188676 where: bonds (distance) C4'-P energy: -7.653 bonds (distance) P-C4' energy: -13.623 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -9.901 Dist. restrs. and SS energy: 1.664 (S_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: 274 Temperature: 1.350000 Total energy: -111.120641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.120641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.934394 (E_RNA) where: Base-Base interactions energy: -71.085 where: short stacking energy: -24.277 Base-Backbone interact. energy: -0.191 local terms energy: -45.658318 where: bonds (distance) C4'-P energy: -12.583 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -8.671 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 5.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -247.209723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.209723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.390391 (E_RNA) where: Base-Base interactions energy: -165.118 where: short stacking energy: -76.239 Base-Backbone interact. energy: -0.026 local terms energy: -82.800312 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -21.214 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -224.289417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.289417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.574562 (E_RNA) where: Base-Base interactions energy: -148.047 where: short stacking energy: -60.191 Base-Backbone interact. energy: -0.115 local terms energy: -76.412927 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -19.001 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -218.354344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.354344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.393122 (E_RNA) where: Base-Base interactions energy: -148.007 where: short stacking energy: -62.240 Base-Backbone interact. energy: 0.703 local terms energy: -72.094793 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -201.754067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.438900 (E_RNA) where: Base-Base interactions energy: -130.506 where: short stacking energy: -45.814 Base-Backbone interact. energy: 0.197 local terms energy: -75.041665 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -12.537 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -185.879663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.879663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.186760 (E_RNA) where: Base-Base interactions energy: -118.341 where: short stacking energy: -45.440 Base-Backbone interact. energy: -0.128 local terms energy: -67.718339 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -11.920 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: 6 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -177.778661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.778661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.079684 (E_RNA) where: Base-Base interactions energy: -110.862 where: short stacking energy: -35.068 Base-Backbone interact. energy: -0.404 local terms energy: -68.087502 where: bonds (distance) C4'-P energy: -9.973 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -165.182789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.182789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.216242 (E_RNA) where: Base-Base interactions energy: -108.074 where: short stacking energy: -40.762 Base-Backbone interact. energy: -0.223 local terms energy: -61.088395 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -9.349 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 4.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -138.505242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.505242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.106113 (E_RNA) where: Base-Base interactions energy: -90.067 where: short stacking energy: -36.004 Base-Backbone interact. energy: -0.464 local terms energy: -51.909407 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -8.984 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -10.657 Dist. restrs. and SS energy: 3.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -251.313690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.313690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.533221 (E_RNA) where: Base-Base interactions energy: -166.686 where: short stacking energy: -75.424 Base-Backbone interact. energy: -0.055 local terms energy: -85.374422 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -19.891 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -223.865770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.865770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.303111 (E_RNA) where: Base-Base interactions energy: -149.073 where: short stacking energy: -64.259 Base-Backbone interact. energy: -0.120 local terms energy: -75.846406 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -214.055616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.055616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.187998 (E_RNA) where: Base-Base interactions energy: -147.938 where: short stacking energy: -58.814 Base-Backbone interact. energy: -0.737 local terms energy: -66.557428 where: bonds (distance) C4'-P energy: -14.652 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -9.847 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -13.682 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -197.339903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.339903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652055 (E_RNA) where: Base-Base interactions energy: -133.454 where: short stacking energy: -43.764 Base-Backbone interact. energy: -0.804 local terms energy: -65.043761 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -9.143 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -206.560927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.560927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.996394 (E_RNA) where: Base-Base interactions energy: -133.107 where: short stacking energy: -51.918 Base-Backbone interact. energy: -0.057 local terms energy: -74.029748 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -12.412 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -163.643530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.643530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.445979 (E_RNA) where: Base-Base interactions energy: -121.387 where: short stacking energy: -45.419 Base-Backbone interact. energy: -0.514 local terms energy: -43.800205 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -8.308 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -5.651 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -158.378818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.378818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.979363 (E_RNA) where: Base-Base interactions energy: -96.993 where: short stacking energy: -37.064 Base-Backbone interact. energy: -0.453 local terms energy: -63.533176 where: bonds (distance) C4'-P energy: -13.550 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -9.590 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. 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: 1.350000 Total energy: -175.024647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.024647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.715865 (E_RNA) where: Base-Base interactions energy: -116.167 where: short stacking energy: -43.030 Base-Backbone interact. energy: -0.583 local terms energy: -58.965860 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -10.144 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -234.222781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.222781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.599132 (E_RNA) where: Base-Base interactions energy: -158.174 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.141 local terms energy: -76.765754 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -18.264 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -225.705454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.705454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.997098 (E_RNA) where: Base-Base interactions energy: -146.477 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.634 local terms energy: -78.886441 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -222.380836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.380836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.469819 (E_RNA) where: Base-Base interactions energy: -139.527 where: short stacking energy: -57.909 Base-Backbone interact. energy: -0.191 local terms energy: -83.028409 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -16.963 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -209.085919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.085919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.581946 (E_RNA) where: Base-Base interactions energy: -137.454 where: short stacking energy: -59.236 Base-Backbone interact. energy: 1.231 local terms energy: -73.358440 where: bonds (distance) C4'-P energy: -13.488 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -206.945381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.945381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.392933 (E_RNA) where: Base-Base interactions energy: -136.418 where: short stacking energy: -50.995 Base-Backbone interact. energy: -1.156 local terms energy: -72.536660 where: bonds (distance) C4'-P energy: -10.939 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -14.819 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.718 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -165.518349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.518349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.216163 (E_RNA) where: Base-Base interactions energy: -113.514 where: short stacking energy: -36.883 Base-Backbone interact. energy: -0.297 local terms energy: -54.551464 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -12.434 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -4.108 tors. eta vs tors. theta energy: -6.633 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -161.721687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.721687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.576459 (E_RNA) where: Base-Base interactions energy: -113.701 where: short stacking energy: -43.128 Base-Backbone interact. energy: -0.610 local terms energy: -50.678451 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -3.228 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -177.893834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.893834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.512428 (E_RNA) where: Base-Base interactions energy: -124.948 where: short stacking energy: -49.958 Base-Backbone interact. energy: -0.515 local terms energy: -53.049771 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -5.015 tors. eta vs tors. theta energy: -12.455 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: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -244.185907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.185907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.607391 (E_RNA) where: Base-Base interactions energy: -159.235 where: short stacking energy: -74.575 Base-Backbone interact. energy: -0.104 local terms energy: -86.125152 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -227.125808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.125808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.398273 (E_RNA) where: Base-Base interactions energy: -149.131 where: short stacking energy: -65.877 Base-Backbone interact. energy: 0.382 local terms energy: -78.649407 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -15.898 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -14.750 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: 8 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -224.446619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.446619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.316476 (E_RNA) where: Base-Base interactions energy: -146.761 where: short stacking energy: -57.748 Base-Backbone interact. energy: -0.127 local terms energy: -78.428823 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -19.317 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: 4, replica: 2 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -205.208680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.208680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.341899 (E_RNA) where: Base-Base interactions energy: -137.450 where: short stacking energy: -50.073 Base-Backbone interact. energy: -0.089 local terms energy: -67.803047 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -14.822 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -189.372804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.372804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.108489 (E_RNA) where: Base-Base interactions energy: -123.729 where: short stacking energy: -46.636 Base-Backbone interact. energy: -0.183 local terms energy: -66.746075 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.221429 Total energy: -172.028399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.028399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.720385 (E_RNA) where: Base-Base interactions energy: -117.429 where: short stacking energy: -41.196 Base-Backbone interact. energy: -0.866 local terms energy: -54.816586 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -9.057 flat angles P-C4'-P energy: -0.563 tors. eta vs tors. theta energy: -10.754 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -167.009480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.009480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.969017 (E_RNA) where: Base-Base interactions energy: -104.565 where: short stacking energy: -34.304 Base-Backbone interact. energy: 0.546 local terms energy: -64.949467 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 1.960 (S_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: 278 Temperature: 1.350000 Total energy: -154.332339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.332339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.682783 (E_RNA) where: Base-Base interactions energy: -98.689 where: short stacking energy: -48.227 Base-Backbone interact. energy: 0.832 local terms energy: -58.826430 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -10.327 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -248.774294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.774294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.008658 (E_RNA) where: Base-Base interactions energy: -163.077 where: short stacking energy: -76.529 Base-Backbone interact. energy: -0.043 local terms energy: -87.164081 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -231.454606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.454606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.856438 (E_RNA) where: Base-Base interactions energy: -150.379 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.197 local terms energy: -81.686782 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -223.230260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.230260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.661092 (E_RNA) where: Base-Base interactions energy: -139.681 where: short stacking energy: -56.490 Base-Backbone interact. energy: -0.598 local terms energy: -83.382135 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -13.501 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -211.974423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.974423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.254377 (E_RNA) where: Base-Base interactions energy: -139.112 where: short stacking energy: -54.830 Base-Backbone interact. energy: -0.102 local terms energy: -74.243043 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -11.671 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.203 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -208.221520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.221520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.523670 (E_RNA) where: Base-Base interactions energy: -142.788 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.217 local terms energy: -66.763485 where: bonds (distance) C4'-P energy: -10.811 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -191.018760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.018760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.215718 (E_RNA) where: Base-Base interactions energy: -126.620 where: short stacking energy: -54.388 Base-Backbone interact. energy: -1.426 local terms energy: -65.169912 where: bonds (distance) C4'-P energy: -8.580 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -16.199 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -169.867572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.867572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.717263 (E_RNA) where: Base-Base interactions energy: -123.855 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.632 local terms energy: -47.485674 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -7.248 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -3.452 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -151.063135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.063135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.251642 (E_RNA) where: Base-Base interactions energy: -106.458 where: short stacking energy: -35.087 Base-Backbone interact. energy: 2.721 local terms energy: -48.514329 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -7.876 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -5.678 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -235.319123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.319123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.515908 (E_RNA) where: Base-Base interactions energy: -154.096 where: short stacking energy: -69.922 Base-Backbone interact. energy: -0.051 local terms energy: -84.604179 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -20.361 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -227.491834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.491834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.692585 (E_RNA) where: Base-Base interactions energy: -150.009 where: short stacking energy: -63.725 Base-Backbone interact. energy: -0.225 local terms energy: -77.459085 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -17.289 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -17.792 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -216.740358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.740358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.376649 (E_RNA) where: Base-Base interactions energy: -142.412 where: short stacking energy: -57.329 Base-Backbone interact. energy: -0.189 local terms energy: -74.775089 where: bonds (distance) C4'-P energy: -15.446 bonds (distance) P-C4' energy: -17.171 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -16.100 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -209.967056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.967056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.469436 (E_RNA) where: Base-Base interactions energy: -135.593 where: short stacking energy: -52.111 Base-Backbone interact. energy: -0.498 local terms energy: -74.377925 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -17.118 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: 5, replica: 5 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -187.070519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.070519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.467430 (E_RNA) where: Base-Base interactions energy: -120.116 where: short stacking energy: -46.723 Base-Backbone interact. energy: -1.154 local terms energy: -67.197213 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -6.639 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -195.796149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.796149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.018704 (E_RNA) where: Base-Base interactions energy: -132.563 where: short stacking energy: -53.166 Base-Backbone interact. energy: -0.305 local terms energy: -64.904995 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -14.495 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -163.173153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.173153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.408116 (E_RNA) where: Base-Base interactions energy: -101.683 where: short stacking energy: -36.350 Base-Backbone interact. energy: -0.816 local terms energy: -61.909752 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -9.508 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -160.742782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.742782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.642490 (E_RNA) where: Base-Base interactions energy: -102.765 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.799 local terms energy: -58.078695 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -9.831 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -8.729 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -241.793720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.793720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.118268 (E_RNA) where: Base-Base interactions energy: -157.503 where: short stacking energy: -62.285 Base-Backbone interact. energy: -0.072 local terms energy: -84.543000 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -19.952 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.964286 Total energy: -212.431925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.431925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.189479 (E_RNA) where: Base-Base interactions energy: -137.910 where: short stacking energy: -57.599 Base-Backbone interact. energy: -0.193 local terms energy: -75.086090 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -219.456497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.456497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.004977 (E_RNA) where: Base-Base interactions energy: -141.620 where: short stacking energy: -59.042 Base-Backbone interact. energy: -0.399 local terms energy: -77.985827 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -13.943 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -17.871 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: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -208.897300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.897300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.004733 (E_RNA) where: Base-Base interactions energy: -140.120 where: short stacking energy: -56.743 Base-Backbone interact. energy: 0.176 local terms energy: -69.355709 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -16.991 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -183.033789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.033789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.443419 (E_RNA) where: Base-Base interactions energy: -122.702 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.718 local terms energy: -61.022857 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -6.902 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -198.178764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.178764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.597900 (E_RNA) where: Base-Base interactions energy: -135.635 where: short stacking energy: -54.791 Base-Backbone interact. energy: -1.065 local terms energy: -64.725529 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -14.110 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -3.210 tors. eta vs tors. theta energy: -14.613 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -185.554491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.554491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.972226 (E_RNA) where: Base-Base interactions energy: -122.709 where: short stacking energy: -46.960 Base-Backbone interact. energy: -0.120 local terms energy: -65.599754 where: bonds (distance) C4'-P energy: -11.855 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -144.900679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.900679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.746993 (E_RNA) where: Base-Base interactions energy: -98.283 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.481 local terms energy: -50.871072 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -13.882 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -1.142 tors. eta vs tors. theta energy: -7.331 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -222.311636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.311636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.497253 (E_RNA) where: Base-Base interactions energy: -146.552 where: short stacking energy: -66.274 Base-Backbone interact. energy: -0.146 local terms energy: -77.839060 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -217.919976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.919976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.991797 (E_RNA) where: Base-Base interactions energy: -140.407 where: short stacking energy: -54.907 Base-Backbone interact. energy: -0.284 local terms energy: -77.301528 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -14.972 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -229.739786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.739786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.890302 (E_RNA) where: Base-Base interactions energy: -149.390 where: short stacking energy: -64.355 Base-Backbone interact. energy: -0.349 local terms energy: -80.704975 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -211.512166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.512166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.900069 (E_RNA) where: Base-Base interactions energy: -137.784 where: short stacking energy: -55.054 Base-Backbone interact. energy: 0.488 local terms energy: -74.603948 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -13.002 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -184.160310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.160310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.963690 (E_RNA) where: Base-Base interactions energy: -122.200 where: short stacking energy: -41.676 Base-Backbone interact. energy: -0.749 local terms energy: -63.441727 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -4.436 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -178.601151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.601151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.265511 (E_RNA) where: Base-Base interactions energy: -108.999 where: short stacking energy: -38.656 Base-Backbone interact. energy: -0.479 local terms energy: -70.787504 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -12.859 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -136.654824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.654824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.310100 (E_RNA) where: Base-Base interactions energy: -87.561 where: short stacking energy: -21.357 Base-Backbone interact. energy: -0.724 local terms energy: -51.025214 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -6.265 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 2.655 (S_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: 282 Temperature: 1.350000 Total energy: -169.802565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.802565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.126896 (E_RNA) where: Base-Base interactions energy: -116.204 where: short stacking energy: -47.529 Base-Backbone interact. energy: -0.012 local terms energy: -61.678641 where: bonds (distance) C4'-P energy: -11.760 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -5.649 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 3.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.768 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -214.546624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.546624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.534086 (E_RNA) where: Base-Base interactions energy: -141.264 where: short stacking energy: -61.634 Base-Backbone interact. energy: -0.035 local terms energy: -74.809197 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -228.827357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.827357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.827357 (E_RNA) where: Base-Base interactions energy: -149.327 where: short stacking energy: -65.411 Base-Backbone interact. energy: -0.157 local terms energy: -79.684622 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -205.628743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.628743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.877992 (E_RNA) where: Base-Base interactions energy: -128.551 where: short stacking energy: -44.388 Base-Backbone interact. energy: -0.465 local terms energy: -76.861890 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -203.141611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.141611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.760995 (E_RNA) where: Base-Base interactions energy: -135.011 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.743 local terms energy: -69.166067 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -10.165 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -192.754820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.754820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.322342 (E_RNA) where: Base-Base interactions energy: -129.251 where: short stacking energy: -48.596 Base-Backbone interact. energy: -0.875 local terms energy: -63.896174 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -13.458 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -109.697292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.697292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.813833 (E_RNA) where: Base-Base interactions energy: -54.201 where: short stacking energy: -26.355 Base-Backbone interact. energy: -0.535 local terms energy: -63.077199 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 8.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -170.392597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.392597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.102961 (E_RNA) where: Base-Base interactions energy: -107.390 where: short stacking energy: -41.362 Base-Backbone interact. energy: 0.480 local terms energy: -65.193639 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -158.253048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.253048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.686390 (E_RNA) where: Base-Base interactions energy: -105.810 where: short stacking energy: -40.963 Base-Backbone interact. energy: -0.039 local terms energy: -55.019740 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -226.589346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.589346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.125862 (E_RNA) where: Base-Base interactions energy: -152.847 where: short stacking energy: -67.076 Base-Backbone interact. energy: -0.014 local terms energy: -74.265309 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -13.429 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -17.726 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: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -242.258982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.258982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.380477 (E_RNA) where: Base-Base interactions energy: -161.526 where: short stacking energy: -72.042 Base-Backbone interact. energy: -0.010 local terms energy: -81.081758 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -19.090 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -208.042809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.042809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.517796 (E_RNA) where: Base-Base interactions energy: -138.551 where: short stacking energy: -58.219 Base-Backbone interact. energy: -0.370 local terms energy: -69.596508 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -15.463 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -186.439285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.439285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.495885 (E_RNA) where: Base-Base interactions energy: -130.769 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.688 local terms energy: -57.406602 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -7.706 tors. eta vs tors. theta energy: -11.933 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -200.804153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.804153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.800733 (E_RNA) where: Base-Base interactions energy: -141.594 where: short stacking energy: -62.677 Base-Backbone interact. energy: -0.651 local terms energy: -62.533939 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -7.624 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -125.722795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.722795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.754446 (E_RNA) where: Base-Base interactions energy: -73.421 where: short stacking energy: -32.285 Base-Backbone interact. energy: -0.566 local terms energy: -57.767480 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -8.492 Dist. restrs. and SS energy: 6.032 (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: 2 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -169.816518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.816518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.973671 (E_RNA) where: Base-Base interactions energy: -112.604 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.035 local terms energy: -59.334463 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -6.543 Dist. restrs. and SS energy: 2.157 (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: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -148.623545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.623545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.093624 (E_RNA) where: Base-Base interactions energy: -94.197 where: short stacking energy: -34.959 Base-Backbone interact. energy: -0.677 local terms energy: -57.220225 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 3.470 (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: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -238.646777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.646777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.063077 (E_RNA) where: Base-Base interactions energy: -163.087 where: short stacking energy: -71.949 Base-Backbone interact. energy: -0.004 local terms energy: -76.014007 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -229.931219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.931219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.045362 (E_RNA) where: Base-Base interactions energy: -149.773 where: short stacking energy: -62.667 Base-Backbone interact. energy: -0.005 local terms energy: -80.335229 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -17.816 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -17.742 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -207.020632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.020632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.414144 (E_RNA) where: Base-Base interactions energy: -138.702 where: short stacking energy: -56.982 Base-Backbone interact. energy: -0.298 local terms energy: -68.414252 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -12.012 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -212.917034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.917034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.154250 (E_RNA) where: Base-Base interactions energy: -138.153 where: short stacking energy: -61.226 Base-Backbone interact. energy: -0.423 local terms energy: -74.983305 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -15.645 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -170.773516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.773516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.686761 (E_RNA) where: Base-Base interactions energy: -104.852 where: short stacking energy: -42.012 Base-Backbone interact. energy: -0.705 local terms energy: -68.989822 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -11.957 tors. eta vs tors. theta energy: -10.721 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -192.057194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.057194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.573245 (E_RNA) where: Base-Base interactions energy: -128.581 where: short stacking energy: -54.670 Base-Backbone interact. energy: -0.174 local terms energy: -64.585454 where: bonds (distance) C4'-P energy: -12.505 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -6.093 tors. eta vs tors. theta energy: -16.007 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -132.813209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.813209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.623279 (E_RNA) where: Base-Base interactions energy: -87.707 where: short stacking energy: -29.209 Base-Backbone interact. energy: -0.557 local terms energy: -47.359387 where: bonds (distance) C4'-P energy: -10.604 bonds (distance) P-C4' energy: -16.677 flat angles C4'-P-C4' energy: -4.976 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -5.059 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -167.201184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.201184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.266096 (E_RNA) where: Base-Base interactions energy: -106.298 where: short stacking energy: -42.890 Base-Backbone interact. energy: -0.702 local terms energy: -62.266347 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -230.501572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.501572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.595385 (E_RNA) where: Base-Base interactions energy: -147.522 where: short stacking energy: -58.388 Base-Backbone interact. energy: -0.466 local terms energy: -84.753144 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -225.286923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.286923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.561722 (E_RNA) where: Base-Base interactions energy: -155.200 where: short stacking energy: -69.654 Base-Backbone interact. energy: -0.019 local terms energy: -71.177019 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -16.605 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -209.819223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.819223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.111061 (E_RNA) where: Base-Base interactions energy: -138.169 where: short stacking energy: -53.223 Base-Backbone interact. energy: 0.063 local terms energy: -74.365311 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -201.398681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.398681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.655195 (E_RNA) where: Base-Base interactions energy: -133.684 where: short stacking energy: -49.419 Base-Backbone interact. energy: -0.500 local terms energy: -67.753541 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -206.782258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.782258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.167479 (E_RNA) where: Base-Base interactions energy: -136.214 where: short stacking energy: -50.984 Base-Backbone interact. energy: -0.203 local terms energy: -70.764368 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -12.649 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -17.501 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -170.838961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.838961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.833418 (E_RNA) where: Base-Base interactions energy: -109.674 where: short stacking energy: -48.079 Base-Backbone interact. energy: -1.159 local terms energy: -64.961787 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -143.311811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.311811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.842009 (E_RNA) where: Base-Base interactions energy: -85.776 where: short stacking energy: -36.782 Base-Backbone interact. energy: -0.448 local terms energy: -63.618834 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 6.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -132.658844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.658844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.450223 (E_RNA) where: Base-Base interactions energy: -78.966 where: short stacking energy: -27.075 Base-Backbone interact. energy: -0.434 local terms energy: -57.049373 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -3.664 Dist. restrs. and SS energy: 3.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -237.065246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.065246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.312661 (E_RNA) where: Base-Base interactions energy: -158.165 where: short stacking energy: -69.750 Base-Backbone interact. energy: -0.166 local terms energy: -80.962815 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -232.526570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.526570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.527356 (E_RNA) where: Base-Base interactions energy: -158.423 where: short stacking energy: -72.941 Base-Backbone interact. energy: -0.082 local terms energy: -74.338792 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -18.995 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -212.616314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.616314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.755604 (E_RNA) where: Base-Base interactions energy: -135.122 where: short stacking energy: -58.104 Base-Backbone interact. energy: -0.498 local terms energy: -80.223540 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -216.595342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.595342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.511041 (E_RNA) where: Base-Base interactions energy: -140.068 where: short stacking energy: -54.997 Base-Backbone interact. energy: -0.278 local terms energy: -77.164781 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -6.216 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -190.306884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.306884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.409392 (E_RNA) where: Base-Base interactions energy: -127.079 where: short stacking energy: -50.280 Base-Backbone interact. energy: -0.338 local terms energy: -63.247450 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -153.766621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.766621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.066493 (E_RNA) where: Base-Base interactions energy: -95.875 where: short stacking energy: -34.998 Base-Backbone interact. energy: -0.429 local terms energy: -59.762324 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -15.233 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -5.520 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -152.162465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.162465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.868584 (E_RNA) where: Base-Base interactions energy: -96.230 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.420 local terms energy: -59.462113 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -8.309 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -125.292967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.292967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.252512 (E_RNA) where: Base-Base interactions energy: -77.949 where: short stacking energy: -27.394 Base-Backbone interact. energy: 0.979 local terms energy: -55.217393 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -13.040 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 4.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -236.169037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.169037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.427831 (E_RNA) where: Base-Base interactions energy: -155.277 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.206 local terms energy: -81.966070 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -21.007 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -235.795119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.795119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.094918 (E_RNA) where: Base-Base interactions energy: -150.610 where: short stacking energy: -68.583 Base-Backbone interact. energy: -0.061 local terms energy: -85.880573 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -19.929 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -221.133029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.133029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.354161 (E_RNA) where: Base-Base interactions energy: -143.788 where: short stacking energy: -60.725 Base-Backbone interact. energy: -0.017 local terms energy: -77.549045 where: bonds (distance) C4'-P energy: -14.073 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -17.794 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -215.999517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.999517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.816614 (E_RNA) where: Base-Base interactions energy: -141.659 where: short stacking energy: -61.749 Base-Backbone interact. energy: -0.717 local terms energy: -76.873274 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -16.542 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -203.334781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.334781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.566725 (E_RNA) where: Base-Base interactions energy: -134.913 where: short stacking energy: -47.766 Base-Backbone interact. energy: -0.113 local terms energy: -70.244212 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -12.705 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.704 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -162.873169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.873169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.455640 (E_RNA) where: Base-Base interactions energy: -101.953 where: short stacking energy: -40.029 Base-Backbone interact. energy: 0.477 local terms energy: -64.979029 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -12.567 Dist. restrs. and SS energy: 3.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -149.655601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.655601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.641070 (E_RNA) where: Base-Base interactions energy: -97.707 where: short stacking energy: -34.115 Base-Backbone interact. energy: -0.607 local terms energy: -53.326961 where: bonds (distance) C4'-P energy: -13.788 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -6.049 tors. eta vs tors. theta energy: -7.357 Dist. restrs. and SS energy: 1.985 (S_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: 288 Temperature: 1.350000 Total energy: -133.483934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.483934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.647493 (E_RNA) where: Base-Base interactions energy: -89.732 where: short stacking energy: -33.098 Base-Backbone interact. energy: 0.393 local terms energy: -49.362299 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -6.468 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 4.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -232.338998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.338998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.552909 (E_RNA) where: Base-Base interactions energy: -148.960 where: short stacking energy: -68.650 Base-Backbone interact. energy: -0.288 local terms energy: -83.749335 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -16.748 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -229.096012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.096012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.484178 (E_RNA) where: Base-Base interactions energy: -146.133 where: short stacking energy: -68.934 Base-Backbone interact. energy: -0.058 local terms energy: -83.293479 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -16.587 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: 2 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -224.369280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.369280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.542137 (E_RNA) where: Base-Base interactions energy: -141.543 where: short stacking energy: -56.704 Base-Backbone interact. energy: -0.105 local terms energy: -83.043578 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -17.574 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -203.818190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.818190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.274435 (E_RNA) where: Base-Base interactions energy: -139.039 where: short stacking energy: -62.609 Base-Backbone interact. energy: -0.178 local terms energy: -66.370823 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -6.114 tors. eta vs tors. theta energy: -14.418 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.313 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -214.343396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.343396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.311251 (E_RNA) where: Base-Base interactions energy: -137.069 where: short stacking energy: -49.204 Base-Backbone interact. energy: -0.863 local terms energy: -78.568036 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -167.781660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.781660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.882924 (E_RNA) where: Base-Base interactions energy: -105.155 where: short stacking energy: -38.156 Base-Backbone interact. energy: -0.474 local terms energy: -65.253096 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -11.352 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -142.827764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.827764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.028565 (E_RNA) where: Base-Base interactions energy: -97.578 where: short stacking energy: -38.167 Base-Backbone interact. energy: -1.322 local terms energy: -49.288162 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: 0.879 tors. eta vs tors. theta energy: -6.741 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -128.744312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.744312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.931558 (E_RNA) where: Base-Base interactions energy: -99.770 where: short stacking energy: -27.556 Base-Backbone interact. energy: 3.117 local terms energy: -37.947659 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -9.641 flat angles C4'-P-C4' energy: -10.224 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -3.009 Dist. restrs. and SS energy: 5.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -224.198392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.198392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.460393 (E_RNA) where: Base-Base interactions energy: -144.438 where: short stacking energy: -55.708 Base-Backbone interact. energy: -0.127 local terms energy: -79.895911 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -17.038 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -236.131773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.131773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.374017 (E_RNA) where: Base-Base interactions energy: -157.737 where: short stacking energy: -67.883 Base-Backbone interact. energy: -0.019 local terms energy: -78.617417 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -223.005995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.005995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.050596 (E_RNA) where: Base-Base interactions energy: -142.719 where: short stacking energy: -56.531 Base-Backbone interact. energy: 0.059 local terms energy: -82.204239 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -216.761980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.761980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.900121 (E_RNA) where: Base-Base interactions energy: -152.328 where: short stacking energy: -69.179 Base-Backbone interact. energy: -0.033 local terms energy: -65.834947 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -178.589648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.589648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.058263 (E_RNA) where: Base-Base interactions energy: -117.979 where: short stacking energy: -45.790 Base-Backbone interact. energy: 0.658 local terms energy: -62.736918 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -13.142 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -201.873878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.873878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.075104 (E_RNA) where: Base-Base interactions energy: -132.538 where: short stacking energy: -53.486 Base-Backbone interact. energy: -0.667 local terms energy: -71.154269 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.284 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -118.157567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.157567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.844611 (E_RNA) where: Base-Base interactions energy: -83.200 where: short stacking energy: -23.792 Base-Backbone interact. energy: 1.389 local terms energy: -40.033683 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -8.416 flat angles P-C4'-P energy: -8.424 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 3.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -141.230707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.230707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.067691 (E_RNA) where: Base-Base interactions energy: -105.600 where: short stacking energy: -40.001 Base-Backbone interact. energy: -0.621 local terms energy: -38.483419 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: 0.983 flat angles C4'-P-C4' energy: -8.126 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 2.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -217.555688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.555688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.280995 (E_RNA) where: Base-Base interactions energy: -138.330 where: short stacking energy: -60.082 Base-Backbone interact. energy: -0.256 local terms energy: -81.986558 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.292 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -220.073291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.073291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.977058 (E_RNA) where: Base-Base interactions energy: -148.164 where: short stacking energy: -62.100 Base-Backbone interact. energy: -0.286 local terms energy: -73.528056 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -14.506 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -223.606420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.606420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.124196 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -66.663 Base-Backbone interact. energy: -0.199 local terms energy: -77.162255 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -11.831 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -169.175140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.175140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.453888 (E_RNA) where: Base-Base interactions energy: -111.480 where: short stacking energy: -40.338 Base-Backbone interact. energy: -0.288 local terms energy: -62.686353 where: bonds (distance) C4'-P energy: -9.593 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -13.823 Dist. restrs. and SS energy: 5.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -194.379085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.379085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.023123 (E_RNA) where: Base-Base interactions energy: -135.390 where: short stacking energy: -41.919 Base-Backbone interact. energy: -0.175 local terms energy: -59.457589 where: bonds (distance) C4'-P energy: -6.137 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -9.508 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: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -193.384703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.384703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.618337 (E_RNA) where: Base-Base interactions energy: -128.564 where: short stacking energy: -45.561 Base-Backbone interact. energy: 1.329 local terms energy: -67.969126 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -12.441 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -123.168094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.168094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.542513 (E_RNA) where: Base-Base interactions energy: -87.831 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.326 local terms energy: -45.892717 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -10.428 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 6.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -137.820635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.820635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.556677 (E_RNA) where: Base-Base interactions energy: -86.717 where: short stacking energy: -35.058 Base-Backbone interact. energy: -0.472 local terms energy: -58.608760 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -6.089 Dist. restrs. and SS energy: 5.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -236.629289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.629289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.019141 (E_RNA) where: Base-Base interactions energy: -147.756 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.391 local terms energy: -88.872310 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -21.509 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -18.111 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -226.590714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.590714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.022956 (E_RNA) where: Base-Base interactions energy: -156.483 where: short stacking energy: -64.195 Base-Backbone interact. energy: -0.278 local terms energy: -70.353578 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -8.849 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -223.213846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.213846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.494151 (E_RNA) where: Base-Base interactions energy: -151.433 where: short stacking energy: -74.949 Base-Backbone interact. energy: -0.166 local terms energy: -73.873619 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -168.160093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.160093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.395723 (E_RNA) where: Base-Base interactions energy: -103.478 where: short stacking energy: -32.314 Base-Backbone interact. energy: -0.493 local terms energy: -68.425280 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -14.465 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -197.464993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.464993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.454459 (E_RNA) where: Base-Base interactions energy: -123.436 where: short stacking energy: -50.704 Base-Backbone interact. energy: -0.195 local terms energy: -75.008787 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -17.344 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -194.511774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.511774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.757584 (E_RNA) where: Base-Base interactions energy: -132.426 where: short stacking energy: -52.115 Base-Backbone interact. energy: -0.165 local terms energy: -62.166791 where: bonds (distance) C4'-P energy: -10.459 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -11.693 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -139.278743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.278743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.384397 (E_RNA) where: Base-Base interactions energy: -87.428 where: short stacking energy: -43.294 Base-Backbone interact. energy: -0.770 local terms energy: -60.671446 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -15.436 flat angles C4'-P-C4' energy: -15.017 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -5.712 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.484 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -102.975860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.975860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.443070 (E_RNA) where: Base-Base interactions energy: -65.293 where: short stacking energy: -16.381 Base-Backbone interact. energy: -1.916 local terms energy: -46.686643 where: bonds (distance) C4'-P energy: -10.076 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: 1.467 Dist. restrs. and SS energy: 9.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.452 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -230.923232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.923232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.363744 (E_RNA) where: Base-Base interactions energy: -148.811 where: short stacking energy: -64.534 Base-Backbone interact. energy: -0.185 local terms energy: -82.367415 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -18.124 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -19.377 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -226.060294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.060294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.271610 (E_RNA) where: Base-Base interactions energy: -143.903 where: short stacking energy: -61.948 Base-Backbone interact. energy: -0.188 local terms energy: -82.350363 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -221.364042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.364042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.986168 (E_RNA) where: Base-Base interactions energy: -145.012 where: short stacking energy: -67.911 Base-Backbone interact. energy: -0.220 local terms energy: -77.047168 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -217.618009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.618009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.704706 (E_RNA) where: Base-Base interactions energy: -142.527 where: short stacking energy: -58.004 Base-Backbone interact. energy: -0.074 local terms energy: -75.104013 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -14.424 flat angles C4'-P-C4' energy: -17.754 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -16.609 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: 5 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -163.288265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.288265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.300881 (E_RNA) where: Base-Base interactions energy: -98.690 where: short stacking energy: -39.125 Base-Backbone interact. energy: -0.501 local terms energy: -68.109083 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -12.852 Dist. restrs. and SS energy: 4.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -202.836712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.836712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.069376 (E_RNA) where: Base-Base interactions energy: -133.693 where: short stacking energy: -56.613 Base-Backbone interact. energy: -0.348 local terms energy: -69.793367 where: bonds (distance) C4'-P energy: -16.197 bonds (distance) P-C4' energy: -14.329 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -11.401 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -144.200691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.200691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.143650 (E_RNA) where: Base-Base interactions energy: -102.541 where: short stacking energy: -49.431 Base-Backbone interact. energy: 2.524 local terms energy: -50.580780 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -1.747 tors. eta vs tors. theta energy: -11.264 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -88.023162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.023162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.560772 (E_RNA) where: Base-Base interactions energy: -60.669 where: short stacking energy: -20.976 Base-Backbone interact. energy: 1.213 local terms energy: -37.646513 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -2.923 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 7.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -225.003083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.003083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.135386 (E_RNA) where: Base-Base interactions energy: -153.849 where: short stacking energy: -65.526 Base-Backbone interact. energy: 0.027 local terms energy: -71.312768 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -16.204 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: 8 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -212.957265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.957265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.134218 (E_RNA) where: Base-Base interactions energy: -136.905 where: short stacking energy: -61.756 Base-Backbone interact. energy: -0.408 local terms energy: -77.821378 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -8.218 tors. eta vs tors. theta energy: -18.728 Dist. restrs. and SS energy: 2.177 (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: 3 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -229.589023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.589023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.063587 (E_RNA) where: Base-Base interactions energy: -153.297 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.013 local terms energy: -76.754196 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.685 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -210.169517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.169517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.231145 (E_RNA) where: Base-Base interactions energy: -133.351 where: short stacking energy: -54.159 Base-Backbone interact. energy: -0.952 local terms energy: -76.469370 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -208.860370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.860370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.659149 (E_RNA) where: Base-Base interactions energy: -143.357 where: short stacking energy: -63.838 Base-Backbone interact. energy: 0.803 local terms energy: -67.578244 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -17.044 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -147.928574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.928574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.811943 (E_RNA) where: Base-Base interactions energy: -91.443 where: short stacking energy: -28.457 Base-Backbone interact. energy: 1.092 local terms energy: -58.894510 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -4.565 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -155.097821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.097821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.784224 (E_RNA) where: Base-Base interactions energy: -105.121 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.908 local terms energy: -54.800461 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -13.255 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 5.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -98.130166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.130166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.073906 (E_RNA) where: Base-Base interactions energy: -56.833 where: short stacking energy: -18.388 Base-Backbone interact. energy: -0.672 local terms energy: -45.568864 where: bonds (distance) C4'-P energy: -9.608 bonds (distance) P-C4' energy: -10.565 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -0.744 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -241.101265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.101265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.138477 (E_RNA) where: Base-Base interactions energy: -164.329 where: short stacking energy: -73.836 Base-Backbone interact. energy: -0.039 local terms energy: -76.770013 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -240.824211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.824211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.489056 (E_RNA) where: Base-Base interactions energy: -159.977 where: short stacking energy: -71.550 Base-Backbone interact. energy: -0.304 local terms energy: -82.889144 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.681 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -225.730745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.730745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.785732 (E_RNA) where: Base-Base interactions energy: -151.718 where: short stacking energy: -67.469 Base-Backbone interact. energy: -0.433 local terms energy: -73.634618 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -14.628 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -211.770609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.770609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.062934 (E_RNA) where: Base-Base interactions energy: -144.402 where: short stacking energy: -58.113 Base-Backbone interact. energy: -0.224 local terms energy: -67.842265 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -180.213272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.213272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.296691 (E_RNA) where: Base-Base interactions energy: -122.735 where: short stacking energy: -41.938 Base-Backbone interact. energy: -0.004 local terms energy: -61.146846 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.590 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -160.113810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.113810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.657398 (E_RNA) where: Base-Base interactions energy: -113.917 where: short stacking energy: -40.329 Base-Backbone interact. energy: -0.378 local terms energy: -47.362864 where: bonds (distance) C4'-P energy: -5.103 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -7.584 Dist. restrs. and SS energy: 1.544 (S_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: 295 Temperature: 1.285714 Total energy: -156.038499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.038499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.867829 (E_RNA) where: Base-Base interactions energy: -104.024 where: short stacking energy: -38.288 Base-Backbone interact. energy: -0.712 local terms energy: -54.229079 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -11.052 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -77.712939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.712939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.447478 (E_RNA) where: Base-Base interactions energy: -38.338 where: short stacking energy: -16.571 Base-Backbone interact. energy: -0.038 local terms energy: -54.071333 where: bonds (distance) C4'-P energy: -9.885 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -7.969 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 14.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -226.610554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.610554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.621577 (E_RNA) where: Base-Base interactions energy: -149.279 where: short stacking energy: -60.852 Base-Backbone interact. energy: -0.027 local terms energy: -77.883166 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -17.688 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -232.830427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.830427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.873773 (E_RNA) where: Base-Base interactions energy: -155.143 where: short stacking energy: -69.700 Base-Backbone interact. energy: -0.014 local terms energy: -77.716952 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -18.703 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -224.296458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.296458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.309618 (E_RNA) where: Base-Base interactions energy: -150.233 where: short stacking energy: -64.233 Base-Backbone interact. energy: -0.375 local terms energy: -73.702373 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -16.435 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: 4 ===================================== Write number: 296 Temperature: 1.092857 Total energy: -206.710624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.710624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.857569 (E_RNA) where: Base-Base interactions energy: -137.317 where: short stacking energy: -56.669 Base-Backbone interact. energy: -0.817 local terms energy: -68.722980 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -168.719573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.719573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.486457 (E_RNA) where: Base-Base interactions energy: -98.766 where: short stacking energy: -38.363 Base-Backbone interact. energy: -0.463 local terms energy: -70.258176 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -8.688 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: 6, replica: 1 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -197.130376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.130376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.996188 (E_RNA) where: Base-Base interactions energy: -125.351 where: short stacking energy: -49.243 Base-Backbone interact. energy: -0.510 local terms energy: -72.705033 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -17.218 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -163.002050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.002050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.806261 (E_RNA) where: Base-Base interactions energy: -108.612 where: short stacking energy: -40.109 Base-Backbone interact. energy: -1.166 local terms energy: -56.028612 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -10.056 Dist. restrs. and SS energy: 2.804 (S_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: 1.350000 Total energy: -84.538345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.538345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.487330 (E_RNA) where: Base-Base interactions energy: -48.903 where: short stacking energy: -20.291 Base-Backbone interact. energy: -0.249 local terms energy: -45.335173 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 9.949 (S_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: 297 Temperature: 0.900000 Total energy: -230.453530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.453530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.849181 (E_RNA) where: Base-Base interactions energy: -150.639 where: short stacking energy: -68.422 Base-Backbone interact. energy: -0.016 local terms energy: -80.193742 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -221.220289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.220289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.365637 (E_RNA) where: Base-Base interactions energy: -154.021 where: short stacking energy: -67.278 Base-Backbone interact. energy: 0.443 local terms energy: -67.818623 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -224.049312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.049312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.717565 (E_RNA) where: Base-Base interactions energy: -144.607 where: short stacking energy: -64.784 Base-Backbone interact. energy: -0.080 local terms energy: -80.030911 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -16.651 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -208.003348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.003348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.661772 (E_RNA) where: Base-Base interactions energy: -137.670 where: short stacking energy: -56.851 Base-Backbone interact. energy: -0.597 local terms energy: -70.394663 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -12.545 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: 5, replica: 5 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -179.995249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.995249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.693157 (E_RNA) where: Base-Base interactions energy: -105.106 where: short stacking energy: -40.327 Base-Backbone interact. energy: -0.543 local terms energy: -76.044592 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 1.698 (S_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: 1.221429 Total energy: -170.283111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.283111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.043178 (E_RNA) where: Base-Base interactions energy: -104.437 where: short stacking energy: -45.217 Base-Backbone interact. energy: -0.678 local terms energy: -67.928089 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -11.871 Dist. restrs. and SS energy: 2.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -194.829308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.829308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.226689 (E_RNA) where: Base-Base interactions energy: -135.564 where: short stacking energy: -54.863 Base-Backbone interact. energy: 0.077 local terms energy: -59.923488 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -13.596 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -14.469 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -92.084747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.084747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.491068 (E_RNA) where: Base-Base interactions energy: -55.976 where: short stacking energy: -25.737 Base-Backbone interact. energy: -0.536 local terms energy: -43.979049 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -7.207 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -4.403 tors. eta vs tors. theta energy: -3.388 Dist. restrs. and SS energy: 8.406 (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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -231.894524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.894524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.112154 (E_RNA) where: Base-Base interactions energy: -156.737 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.299 local terms energy: -75.076142 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -15.974 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -240.605268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.605268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.725197 (E_RNA) where: Base-Base interactions energy: -162.267 where: short stacking energy: -71.837 Base-Backbone interact. energy: -0.179 local terms energy: -79.271476 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -206.874985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.874985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.468514 (E_RNA) where: Base-Base interactions energy: -126.792 where: short stacking energy: -53.881 Base-Backbone interact. energy: -0.138 local terms energy: -80.894047 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -16.362 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -13.608 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -207.101925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.101925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.957571 (E_RNA) where: Base-Base interactions energy: -139.600 where: short stacking energy: -59.067 Base-Backbone interact. energy: -0.025 local terms energy: -68.657166 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -17.202 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -179.090307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.090307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.095650 (E_RNA) where: Base-Base interactions energy: -116.774 where: short stacking energy: -46.418 Base-Backbone interact. energy: -0.506 local terms energy: -63.815363 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -184.479772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.479772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.442460 (E_RNA) where: Base-Base interactions energy: -125.226 where: short stacking energy: -50.205 Base-Backbone interact. energy: -0.258 local terms energy: -59.957912 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -9.818 tors. eta vs tors. theta energy: -15.425 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -177.823035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.823035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.634763 (E_RNA) where: Base-Base interactions energy: -118.397 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.956 local terms energy: -59.936117 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -12.099 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -86.776395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.776395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.889676 (E_RNA) where: Base-Base interactions energy: -57.640 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.189 local terms energy: -38.060808 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -5.353 flat angles C4'-P-C4' energy: -7.148 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 9.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -229.220590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.220590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.422447 (E_RNA) where: Base-Base interactions energy: -152.283 where: short stacking energy: -64.436 Base-Backbone interact. energy: -0.337 local terms energy: -76.803250 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -17.254 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: 299 Temperature: 0.964286 Total energy: -227.528956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.528956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.709158 (E_RNA) where: Base-Base interactions energy: -151.326 where: short stacking energy: -65.672 Base-Backbone interact. energy: -0.051 local terms energy: -77.241392 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -201.685786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.685786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.050585 (E_RNA) where: Base-Base interactions energy: -134.705 where: short stacking energy: -54.307 Base-Backbone interact. energy: -0.115 local terms energy: -68.088021 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -202.247045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.247045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.888403 (E_RNA) where: Base-Base interactions energy: -140.894 where: short stacking energy: -63.242 Base-Backbone interact. energy: -0.002 local terms energy: -62.217080 where: bonds (distance) C4'-P energy: -8.717 bonds (distance) P-C4' energy: -12.181 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -190.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.378286 (E_RNA) where: Base-Base interactions energy: -128.334 where: short stacking energy: -53.616 Base-Backbone interact. energy: -0.923 local terms energy: -62.121345 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -9.165 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -15.804 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: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -184.947119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.947119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.751012 (E_RNA) where: Base-Base interactions energy: -110.514 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.103 local terms energy: -79.391527 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -14.231 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -176.641519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.641519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.004994 (E_RNA) where: Base-Base interactions energy: -116.704 where: short stacking energy: -38.262 Base-Backbone interact. energy: -0.450 local terms energy: -59.851162 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -94.969554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.969554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.440437 (E_RNA) where: Base-Base interactions energy: -59.193 where: short stacking energy: -21.729 Base-Backbone interact. energy: -0.357 local terms energy: -41.890259 where: bonds (distance) C4'-P energy: -10.192 bonds (distance) P-C4' energy: -7.224 flat angles C4'-P-C4' energy: -12.544 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -4.375 Dist. restrs. and SS energy: 6.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -226.433862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.433862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.628558 (E_RNA) where: Base-Base interactions energy: -153.832 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.061 local terms energy: -72.735439 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -17.958 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: 3 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -242.403978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.403978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.016603 (E_RNA) where: Base-Base interactions energy: -158.908 where: short stacking energy: -73.174 Base-Backbone interact. energy: -0.024 local terms energy: -84.905033 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -23.904 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.820 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -211.853371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.853371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.147662 (E_RNA) where: Base-Base interactions energy: -138.069 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.011 local terms energy: -75.297659 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -19.350 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -189.716836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.716836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.524120 (E_RNA) where: Base-Base interactions energy: -124.085 where: short stacking energy: -44.674 Base-Backbone interact. energy: -0.648 local terms energy: -66.335755 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -173.143172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.143172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.896210 (E_RNA) where: Base-Base interactions energy: -121.127 where: short stacking energy: -48.949 Base-Backbone interact. energy: -0.634 local terms energy: -53.134493 where: bonds (distance) C4'-P energy: -11.354 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -2.374 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -134.207469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.207469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.728254 (E_RNA) where: Base-Base interactions energy: -78.805 where: short stacking energy: -27.530 Base-Backbone interact. energy: -0.244 local terms energy: -61.018338 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -8.680 Dist. restrs. and SS energy: 5.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -184.681333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.681333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.899830 (E_RNA) where: Base-Base interactions energy: -124.515 where: short stacking energy: -50.279 Base-Backbone interact. energy: 1.476 local terms energy: -62.860966 where: bonds (distance) C4'-P energy: -11.119 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -14.529 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -103.894942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.894942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.520038 (E_RNA) where: Base-Base interactions energy: -71.829 where: short stacking energy: -29.661 Base-Backbone interact. energy: -0.279 local terms energy: -45.906248 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -11.521 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -0.303 Dist. restrs. and SS energy: 13.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -231.286997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.286997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.554698 (E_RNA) where: Base-Base interactions energy: -151.682 where: short stacking energy: -62.569 Base-Backbone interact. energy: 0.888 local terms energy: -80.760622 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -19.608 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -17.732 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: 3 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -234.321265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.321265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.414320 (E_RNA) where: Base-Base interactions energy: -163.302 where: short stacking energy: -79.217 Base-Backbone interact. energy: -0.022 local terms energy: -72.885948 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -208.395306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.459658 (E_RNA) where: Base-Base interactions energy: -136.424 where: short stacking energy: -60.655 Base-Backbone interact. energy: -0.226 local terms energy: -73.252002 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -15.756 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -184.859430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.859430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.965907 (E_RNA) where: Base-Base interactions energy: -133.849 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.419 local terms energy: -50.698036 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -11.038 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -8.309 tors. eta vs tors. theta energy: -6.574 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -155.326025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.326025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.914613 (E_RNA) where: Base-Base interactions energy: -94.387 where: short stacking energy: -43.016 Base-Backbone interact. energy: -0.564 local terms energy: -66.963769 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -7.060 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -165.403773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.403773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.899590 (E_RNA) where: Base-Base interactions energy: -103.396 where: short stacking energy: -45.281 Base-Backbone interact. energy: -0.383 local terms energy: -68.637787 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -13.979 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.517 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -139.874453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.874453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.961999 (E_RNA) where: Base-Base interactions energy: -92.442 where: short stacking energy: -37.673 Base-Backbone interact. energy: -0.259 local terms energy: -53.320133 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -8.967 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -7.232 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.058 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -102.314484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.314484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.795294 (E_RNA) where: Base-Base interactions energy: -63.259 where: short stacking energy: -26.611 Base-Backbone interact. energy: -0.563 local terms energy: -48.809679 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -4.401 tors. eta vs tors. theta energy: -4.863 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -243.340727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.340727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.421576 (E_RNA) where: Base-Base interactions energy: -159.798 where: short stacking energy: -69.099 Base-Backbone interact. energy: -0.023 local terms energy: -84.063840 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -217.004688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.004688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.645729 (E_RNA) where: Base-Base interactions energy: -142.104 where: short stacking energy: -65.745 Base-Backbone interact. energy: 0.111 local terms energy: -75.652477 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -9.671 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -207.381212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.381212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.840633 (E_RNA) where: Base-Base interactions energy: -139.215 where: short stacking energy: -50.830 Base-Backbone interact. energy: -0.016 local terms energy: -68.765484 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -218.162122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.162122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.335767 (E_RNA) where: Base-Base interactions energy: -139.956 where: short stacking energy: -59.457 Base-Backbone interact. energy: -0.005 local terms energy: -78.375400 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -170.121966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.121966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.485772 (E_RNA) where: Base-Base interactions energy: -106.273 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.793 local terms energy: -66.253248 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -10.879 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.834 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -137.029108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.029108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.452014 (E_RNA) where: Base-Base interactions energy: -86.856 where: short stacking energy: -34.909 Base-Backbone interact. energy: -0.684 local terms energy: -54.911957 where: bonds (distance) C4'-P energy: -8.701 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -12.663 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -129.176942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.176942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.481309 (E_RNA) where: Base-Base interactions energy: -93.468 where: short stacking energy: -33.796 Base-Backbone interact. energy: 3.156 local terms energy: -47.642161 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -7.933 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -125.857096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.857096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.485935 (E_RNA) where: Base-Base interactions energy: -85.713 where: short stacking energy: -28.582 Base-Backbone interact. energy: -0.282 local terms energy: -44.126365 where: bonds (distance) C4'-P energy: -9.210 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -3.616 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -247.389919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.389919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.815448 (E_RNA) where: Base-Base interactions energy: -162.356 where: short stacking energy: -77.586 Base-Backbone interact. energy: -0.018 local terms energy: -86.038000 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -213.985743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.985743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.991479 (E_RNA) where: Base-Base interactions energy: -140.868 where: short stacking energy: -58.319 Base-Backbone interact. energy: -0.116 local terms energy: -73.007904 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -12.555 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: 8 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -213.237081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.237081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.296189 (E_RNA) where: Base-Base interactions energy: -138.964 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.301 local terms energy: -74.031239 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -203.078043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.078043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.589462 (E_RNA) where: Base-Base interactions energy: -142.265 where: short stacking energy: -57.466 Base-Backbone interact. energy: -0.007 local terms energy: -63.722243 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -12.930 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -185.207923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.207923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.553518 (E_RNA) where: Base-Base interactions energy: -120.021 where: short stacking energy: -37.556 Base-Backbone interact. energy: -0.937 local terms energy: -65.595672 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -146.949080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.949080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.206145 (E_RNA) where: Base-Base interactions energy: -85.108 where: short stacking energy: -31.432 Base-Backbone interact. energy: 0.146 local terms energy: -70.435229 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -8.947 Dist. restrs. and SS energy: 6.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -116.784589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.784589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.279665 (E_RNA) where: Base-Base interactions energy: -68.590 where: short stacking energy: -27.645 Base-Backbone interact. energy: -1.462 local terms energy: -58.227407 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 11.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -107.096196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.096196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.603962 (E_RNA) where: Base-Base interactions energy: -66.580 where: short stacking energy: -22.738 Base-Backbone interact. energy: -0.369 local terms energy: -46.499807 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -12.782 flat angles C4'-P-C4' energy: -10.749 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -243.943674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.943674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.011133 (E_RNA) where: Base-Base interactions energy: -162.752 where: short stacking energy: -74.124 Base-Backbone interact. energy: -0.092 local terms energy: -81.929982 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -214.562207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.562207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.797028 (E_RNA) where: Base-Base interactions energy: -141.532 where: short stacking energy: -53.166 Base-Backbone interact. energy: 1.226 local terms energy: -74.612674 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -200.585172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.585172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.711742 (E_RNA) where: Base-Base interactions energy: -135.962 where: short stacking energy: -56.093 Base-Backbone interact. energy: -0.032 local terms energy: -67.441704 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -17.930 flat angles C4'-P-C4' energy: -9.618 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -217.238016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.238016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.031911 (E_RNA) where: Base-Base interactions energy: -151.086 where: short stacking energy: -62.862 Base-Backbone interact. energy: -0.474 local terms energy: -66.471191 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -15.360 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -177.269263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.269263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.098870 (E_RNA) where: Base-Base interactions energy: -109.342 where: short stacking energy: -38.970 Base-Backbone interact. energy: -1.693 local terms energy: -69.317652 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -11.283 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -149.400266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.400266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.447755 (E_RNA) where: Base-Base interactions energy: -96.960 where: short stacking energy: -28.629 Base-Backbone interact. energy: -0.493 local terms energy: -54.519519 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -4.588 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -116.421517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.421517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.550632 (E_RNA) where: Base-Base interactions energy: -75.170 where: short stacking energy: -23.113 Base-Backbone interact. energy: 0.583 local terms energy: -48.061180 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -9.876 flat angles P-C4'-P energy: -2.523 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 6.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -96.554931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.554931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.853649 (E_RNA) where: Base-Base interactions energy: -50.911 where: short stacking energy: -23.544 Base-Backbone interact. energy: -0.550 local terms energy: -54.391903 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -11.332 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 9.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -241.442211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.442211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.683520 (E_RNA) where: Base-Base interactions energy: -160.708 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.059 local terms energy: -80.916277 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -205.246675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.246675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.153109 (E_RNA) where: Base-Base interactions energy: -131.351 where: short stacking energy: -59.475 Base-Backbone interact. energy: -0.003 local terms energy: -77.069108 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -205.042167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.042167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.269177 (E_RNA) where: Base-Base interactions energy: -134.115 where: short stacking energy: -50.807 Base-Backbone interact. energy: -0.245 local terms energy: -70.909196 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -11.749 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: 8 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -208.464588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.464588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.487733 (E_RNA) where: Base-Base interactions energy: -137.213 where: short stacking energy: -58.279 Base-Backbone interact. energy: -0.496 local terms energy: -72.527547 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -17.902 flat angles C4'-P-C4' energy: -11.057 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -14.527 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -179.559552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.559552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.884906 (E_RNA) where: Base-Base interactions energy: -120.719 where: short stacking energy: -48.975 Base-Backbone interact. energy: -0.646 local terms energy: -59.519354 where: bonds (distance) C4'-P energy: -10.049 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -13.513 flat angles P-C4'-P energy: -11.421 tors. eta vs tors. theta energy: -7.245 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -172.047220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.047220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.079059 (E_RNA) where: Base-Base interactions energy: -123.068 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.138 local terms energy: -52.238244 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -10.608 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -4.634 tors. eta vs tors. theta energy: -11.613 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -123.936715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.936715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.211087 (E_RNA) where: Base-Base interactions energy: -73.448 where: short stacking energy: -27.566 Base-Backbone interact. energy: -1.833 local terms energy: -53.929714 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -3.631 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 5.274 (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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -132.924970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.924970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.852854 (E_RNA) where: Base-Base interactions energy: -93.058 where: short stacking energy: -35.053 Base-Backbone interact. energy: -0.252 local terms energy: -44.245559 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -1.046 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -4.685 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -237.111000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.111000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.160729 (E_RNA) where: Base-Base interactions energy: -163.528 where: short stacking energy: -70.873 Base-Backbone interact. energy: -0.011 local terms energy: -76.650293 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -10.510 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -219.017262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.017262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.776506 (E_RNA) where: Base-Base interactions energy: -140.061 where: short stacking energy: -57.404 Base-Backbone interact. energy: -0.009 local terms energy: -79.706408 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -14.601 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -208.590342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.590342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.802186 (E_RNA) where: Base-Base interactions energy: -138.636 where: short stacking energy: -56.319 Base-Backbone interact. energy: -0.753 local terms energy: -69.413020 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -9.798 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -198.788420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.788420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.939524 (E_RNA) where: Base-Base interactions energy: -135.506 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.465 local terms energy: -62.968273 where: bonds (distance) C4'-P energy: -7.392 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -9.970 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: 6 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -175.127860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.127860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.965320 (E_RNA) where: Base-Base interactions energy: -113.044 where: short stacking energy: -45.686 Base-Backbone interact. energy: -0.215 local terms energy: -68.386121 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -11.167 Dist. restrs. and SS energy: 5.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -179.102703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.102703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.517868 (E_RNA) where: Base-Base interactions energy: -109.703 where: short stacking energy: -39.208 Base-Backbone interact. energy: -0.610 local terms energy: -74.000195 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -16.742 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 2.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -123.864763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.864763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.828705 (E_RNA) where: Base-Base interactions energy: -81.802 where: short stacking energy: -30.238 Base-Backbone interact. energy: 0.795 local terms energy: -49.728821 where: bonds (distance) C4'-P energy: -8.676 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -104.194234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.194234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.135552 (E_RNA) where: Base-Base interactions energy: -61.956 where: short stacking energy: -22.518 Base-Backbone interact. energy: -0.612 local terms energy: -51.567549 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -6.782 tors. eta vs tors. theta energy: -6.639 Dist. restrs. and SS energy: 9.941 (S_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: 307 Temperature: 0.900000 Total energy: -244.235392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.235392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.397442 (E_RNA) where: Base-Base interactions energy: -165.107 where: short stacking energy: -71.236 Base-Backbone interact. energy: -0.020 local terms energy: -80.619879 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -22.287 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -204.397605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.397605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.695700 (E_RNA) where: Base-Base interactions energy: -137.299 where: short stacking energy: -52.487 Base-Backbone interact. energy: -0.047 local terms energy: -68.252483 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -225.304157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.304157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.615058 (E_RNA) where: Base-Base interactions energy: -149.107 where: short stacking energy: -68.184 Base-Backbone interact. energy: -0.007 local terms energy: -77.501352 where: bonds (distance) C4'-P energy: -12.874 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -180.013452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.013452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.430425 (E_RNA) where: Base-Base interactions energy: -118.362 where: short stacking energy: -39.618 Base-Backbone interact. energy: -0.179 local terms energy: -62.889032 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -11.411 Dist. restrs. and SS energy: 1.417 (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: 8 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -199.061530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.061530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.220404 (E_RNA) where: Base-Base interactions energy: -133.885 where: short stacking energy: -50.018 Base-Backbone interact. energy: -0.335 local terms energy: -64.999711 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -5.839 tors. eta vs tors. theta energy: -12.247 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -180.993436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.993436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.844477 (E_RNA) where: Base-Base interactions energy: -118.813 where: short stacking energy: -47.491 Base-Backbone interact. energy: 3.141 local terms energy: -67.425317 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -11.861 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -171.481948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.481948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.373076 (E_RNA) where: Base-Base interactions energy: -109.428 where: short stacking energy: -42.863 Base-Backbone interact. energy: -0.186 local terms energy: -64.094516 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -7.268 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.335 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -99.617871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.617871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.924745 (E_RNA) where: Base-Base interactions energy: -65.587 where: short stacking energy: -22.368 Base-Backbone interact. energy: -1.564 local terms energy: -45.773749 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -11.891 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 13.307 (S_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: -211.005876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.005876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.103541 (E_RNA) where: Base-Base interactions energy: -141.588 where: short stacking energy: -50.702 Base-Backbone interact. energy: 0.020 local terms energy: -69.535602 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -8.895 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: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -234.299516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.299516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.596357 (E_RNA) where: Base-Base interactions energy: -149.757 where: short stacking energy: -67.706 Base-Backbone interact. energy: -0.003 local terms energy: -86.049573 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -21.135 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -223.560948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.560948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.935458 (E_RNA) where: Base-Base interactions energy: -142.512 where: short stacking energy: -61.879 Base-Backbone interact. energy: -0.091 local terms energy: -81.332280 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -18.953 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -180.478812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.478812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.643481 (E_RNA) where: Base-Base interactions energy: -119.815 where: short stacking energy: -48.856 Base-Backbone interact. energy: -0.125 local terms energy: -63.703427 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -3.556 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 3.165 (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: 8 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -181.275637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.275637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.592108 (E_RNA) where: Base-Base interactions energy: -123.761 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.454 local terms energy: -57.376987 where: bonds (distance) C4'-P energy: -7.715 bonds (distance) P-C4' energy: -15.500 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -10.668 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -146.103120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.103120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.924916 (E_RNA) where: Base-Base interactions energy: -93.553 where: short stacking energy: -27.582 Base-Backbone interact. energy: 1.232 local terms energy: -55.603200 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -14.156 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 1.822 (S_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: 308 Temperature: 1.285714 Total energy: -137.693395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.693395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.560718 (E_RNA) where: Base-Base interactions energy: -95.066 where: short stacking energy: -26.589 Base-Backbone interact. energy: -0.586 local terms energy: -42.908635 where: bonds (distance) C4'-P energy: -12.963 bonds (distance) P-C4' energy: -10.333 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -179.533116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.533116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.890266 (E_RNA) where: Base-Base interactions energy: -117.870 where: short stacking energy: -44.400 Base-Backbone interact. energy: -0.227 local terms energy: -63.822468 where: bonds (distance) C4'-P energy: -14.306 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -215.970643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.970643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.389874 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -58.977 Base-Backbone interact. energy: -0.144 local terms energy: -73.823824 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -15.377 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -237.777336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.777336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.516477 (E_RNA) where: Base-Base interactions energy: -156.204 where: short stacking energy: -67.289 Base-Backbone interact. energy: 1.637 local terms energy: -83.949342 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -18.334 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -246.289451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.289451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.563622 (E_RNA) where: Base-Base interactions energy: -167.632 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.015 local terms energy: -80.312369 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -190.285677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.285677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.920713 (E_RNA) where: Base-Base interactions energy: -124.438 where: short stacking energy: -50.079 Base-Backbone interact. energy: 1.061 local terms energy: -67.543536 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -12.420 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: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -188.288535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.288535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.309215 (E_RNA) where: Base-Base interactions energy: -126.143 where: short stacking energy: -42.946 Base-Backbone interact. energy: -0.085 local terms energy: -65.984491 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -12.401 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 2.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -148.028931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.028931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.564665 (E_RNA) where: Base-Base interactions energy: -95.709 where: short stacking energy: -34.400 Base-Backbone interact. energy: -0.302 local terms energy: -54.553262 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -13.324 flat angles P-C4'-P energy: -5.508 tors. eta vs tors. theta energy: -7.707 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -113.854384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.854384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.839429 (E_RNA) where: Base-Base interactions energy: -77.077 where: short stacking energy: -22.274 Base-Backbone interact. energy: -0.485 local terms energy: -39.811730 where: bonds (distance) C4'-P energy: -10.854 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -3.597 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -1.995 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -156.733353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.733353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.814062 (E_RNA) where: Base-Base interactions energy: -104.413 where: short stacking energy: -41.208 Base-Backbone interact. energy: -0.053 local terms energy: -56.347613 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -12.349 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -9.595 Dist. restrs. and SS energy: 4.081 (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: 310 Temperature: 0.900000 Total energy: -231.185066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.185066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.398694 (E_RNA) where: Base-Base interactions energy: -149.583 where: short stacking energy: -66.933 Base-Backbone interact. energy: -0.034 local terms energy: -82.361154 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -222.526848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.526848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.581174 (E_RNA) where: Base-Base interactions energy: -141.383 where: short stacking energy: -60.306 Base-Backbone interact. energy: -0.238 local terms energy: -80.959960 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -237.466119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.466119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.774550 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -66.062 Base-Backbone interact. energy: -0.002 local terms energy: -82.390632 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -22.988 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -218.619811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.619811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.371236 (E_RNA) where: Base-Base interactions energy: -142.937 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.341 local terms energy: -77.092976 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -193.970769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.970769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.030704 (E_RNA) where: Base-Base interactions energy: -129.674 where: short stacking energy: -55.120 Base-Backbone interact. energy: 0.022 local terms energy: -70.646877 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 4.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.269 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -148.303356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.303356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.602448 (E_RNA) where: Base-Base interactions energy: -91.011 where: short stacking energy: -38.225 Base-Backbone interact. energy: -0.644 local terms energy: -58.194894 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -4.659 tors. eta vs tors. theta energy: -7.981 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -167.286616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.286616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.396843 (E_RNA) where: Base-Base interactions energy: -107.480 where: short stacking energy: -42.526 Base-Backbone interact. energy: -0.238 local terms energy: -62.998954 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -106.867689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.867689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.493561 (E_RNA) where: Base-Base interactions energy: -68.546 where: short stacking energy: -23.809 Base-Backbone interact. energy: 0.627 local terms energy: -43.656942 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -233.674704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.674704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.980325 (E_RNA) where: Base-Base interactions energy: -153.787 where: short stacking energy: -70.958 Base-Backbone interact. energy: -0.094 local terms energy: -80.663638 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -17.600 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -19.698 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -248.558616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.558616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.614091 (E_RNA) where: Base-Base interactions energy: -159.451 where: short stacking energy: -72.926 Base-Backbone interact. energy: -0.001 local terms energy: -89.162364 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -210.246451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.246451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.716483 (E_RNA) where: Base-Base interactions energy: -135.123 where: short stacking energy: -51.808 Base-Backbone interact. energy: -0.182 local terms energy: -75.410756 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -201.410838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.410838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.216512 (E_RNA) where: Base-Base interactions energy: -125.665 where: short stacking energy: -48.400 Base-Backbone interact. energy: -0.355 local terms energy: -80.962800 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -13.957 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 3.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.766 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -214.808075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.808075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.605301 (E_RNA) where: Base-Base interactions energy: -141.580 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.222 local terms energy: -74.472672 where: bonds (distance) C4'-P energy: -14.478 bonds (distance) P-C4' energy: -16.210 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -12.901 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -167.220198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.220198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.216230 (E_RNA) where: Base-Base interactions energy: -115.491 where: short stacking energy: -49.148 Base-Backbone interact. energy: -0.052 local terms energy: -56.958232 where: bonds (distance) C4'-P energy: -7.241 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -14.369 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 4.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -133.965018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.965018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.367863 (E_RNA) where: Base-Base interactions energy: -80.504 where: short stacking energy: -26.026 Base-Backbone interact. energy: -1.358 local terms energy: -56.505565 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -9.562 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 4.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -112.294765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.294765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.814606 (E_RNA) where: Base-Base interactions energy: -69.409 where: short stacking energy: -23.100 Base-Backbone interact. energy: -0.972 local terms energy: -49.893651 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -9.494 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -251.368224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.368224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.034984 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -76.864 Base-Backbone interact. energy: -0.005 local terms energy: -82.575678 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -14.072 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -225.434630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.434630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.803202 (E_RNA) where: Base-Base interactions energy: -153.746 where: short stacking energy: -71.259 Base-Backbone interact. energy: 2.017 local terms energy: -74.321548 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -14.350 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -18.336 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -164.995456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.995456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.494976 (E_RNA) where: Base-Base interactions energy: -102.229 where: short stacking energy: -45.408 Base-Backbone interact. energy: -0.175 local terms energy: -74.023323 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -201.460237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.460237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.585883 (E_RNA) where: Base-Base interactions energy: -137.562 where: short stacking energy: -52.803 Base-Backbone interact. energy: -0.167 local terms energy: -64.857288 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -10.116 Dist. restrs. and SS energy: 1.126 (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: 5 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -181.409032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.409032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.222514 (E_RNA) where: Base-Base interactions energy: -120.752 where: short stacking energy: -53.970 Base-Backbone interact. energy: 1.373 local terms energy: -64.843744 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 2.813 (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: 8 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -188.278523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.278523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.578853 (E_RNA) where: Base-Base interactions energy: -114.274 where: short stacking energy: -41.077 Base-Backbone interact. energy: -0.086 local terms energy: -74.218622 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -12.104 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -131.290155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.290155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.294554 (E_RNA) where: Base-Base interactions energy: -81.307 where: short stacking energy: -35.504 Base-Backbone interact. energy: -0.632 local terms energy: -55.262640 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -4.205 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 5.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -110.024276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.024276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.328090 (E_RNA) where: Base-Base interactions energy: -76.045 where: short stacking energy: -27.919 Base-Backbone interact. energy: -0.818 local terms energy: -43.366286 where: bonds (distance) C4'-P energy: -9.068 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 9.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -251.864454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.864454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.029587 (E_RNA) where: Base-Base interactions energy: -164.000 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.032 local terms energy: -87.997594 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -13.732 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -23.400 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: 2 ===================================== Write number: 313 Temperature: 0.964286 Total energy: -222.784990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.784990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.814322 (E_RNA) where: Base-Base interactions energy: -150.087 where: short stacking energy: -64.782 Base-Backbone interact. energy: -0.055 local terms energy: -72.672010 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -15.037 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -8.909 tors. eta vs tors. theta energy: -17.492 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: 6 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -185.063145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.063145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.914210 (E_RNA) where: Base-Base interactions energy: -117.261 where: short stacking energy: -46.966 Base-Backbone interact. energy: 1.028 local terms energy: -73.508533 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -7.684 tors. eta vs tors. theta energy: -16.079 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.092857 Total energy: -180.458250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.458250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.369732 (E_RNA) where: Base-Base interactions energy: -114.905 where: short stacking energy: -45.411 Base-Backbone interact. energy: 1.411 local terms energy: -68.876549 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -11.718 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -196.344152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.344152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.573953 (E_RNA) where: Base-Base interactions energy: -133.235 where: short stacking energy: -57.404 Base-Backbone interact. energy: -0.188 local terms energy: -64.150665 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -10.673 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -16.028 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: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -200.020802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.020802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.143888 (E_RNA) where: Base-Base interactions energy: -139.959 where: short stacking energy: -53.925 Base-Backbone interact. energy: -0.304 local terms energy: -60.196210 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -13.560 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -13.086 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -161.895292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.744710 (E_RNA) where: Base-Base interactions energy: -103.421 where: short stacking energy: -40.461 Base-Backbone interact. energy: -0.292 local terms energy: -63.372516 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -10.381 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -13.235 Dist. restrs. and SS energy: 3.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -127.999507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.999507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.781958 (E_RNA) where: Base-Base interactions energy: -82.642 where: short stacking energy: -32.516 Base-Backbone interact. energy: -0.763 local terms energy: -47.502609 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -12.111 flat angles C4'-P-C4' energy: -10.346 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 2.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -255.057050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.057050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.079186 (E_RNA) where: Base-Base interactions energy: -170.188 where: short stacking energy: -77.446 Base-Backbone interact. energy: -0.000 local terms energy: -84.930717 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -230.168379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.168379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.281241 (E_RNA) where: Base-Base interactions energy: -155.889 where: short stacking energy: -74.784 Base-Backbone interact. energy: -0.148 local terms energy: -74.244778 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -15.729 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: 6 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -190.246098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.246098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.821846 (E_RNA) where: Base-Base interactions energy: -117.021 where: short stacking energy: -59.340 Base-Backbone interact. energy: 0.245 local terms energy: -76.788698 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -188.346535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.346535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.825065 (E_RNA) where: Base-Base interactions energy: -119.995 where: short stacking energy: -46.076 Base-Backbone interact. energy: -0.772 local terms energy: -69.057950 where: bonds (distance) C4'-P energy: -15.895 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -9.030 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -195.244159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.244159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.295940 (E_RNA) where: Base-Base interactions energy: -135.258 where: short stacking energy: -59.098 Base-Backbone interact. energy: 0.192 local terms energy: -61.689952 where: bonds (distance) C4'-P energy: -11.163 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -5.721 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -181.374729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.374729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.725033 (E_RNA) where: Base-Base interactions energy: -113.423 where: short stacking energy: -37.436 Base-Backbone interact. energy: 0.085 local terms energy: -68.386124 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -141.358708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.358708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.116698 (E_RNA) where: Base-Base interactions energy: -90.819 where: short stacking energy: -30.321 Base-Backbone interact. energy: -0.207 local terms energy: -57.295592 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -12.404 tors. eta vs tors. theta energy: -2.481 Dist. restrs. and SS energy: 4.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.205 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -149.849506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.849506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.557609 (E_RNA) where: Base-Base interactions energy: -93.772 where: short stacking energy: -30.837 Base-Backbone interact. energy: -0.696 local terms energy: -59.225677 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -14.110 flat angles P-C4'-P energy: -4.136 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -243.967295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.967295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.069553 (E_RNA) where: Base-Base interactions energy: -158.013 where: short stacking energy: -64.970 Base-Backbone interact. energy: -0.069 local terms energy: -85.987060 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -22.247 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: 2 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -222.825682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.825682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.867454 (E_RNA) where: Base-Base interactions energy: -152.923 where: short stacking energy: -65.486 Base-Backbone interact. energy: -0.114 local terms energy: -69.830552 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -192.648251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.648251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.033334 (E_RNA) where: Base-Base interactions energy: -126.259 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.019 local terms energy: -69.755091 where: bonds (distance) C4'-P energy: -11.606 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -6.360 tors. eta vs tors. theta energy: -20.675 Dist. restrs. and SS energy: 3.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -197.339057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.339057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.576121 (E_RNA) where: Base-Base interactions energy: -140.540 where: short stacking energy: -58.262 Base-Backbone interact. energy: 0.494 local terms energy: -57.708818 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -11.248 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -16.166 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -165.481368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.481368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.235442 (E_RNA) where: Base-Base interactions energy: -106.053 where: short stacking energy: -38.965 Base-Backbone interact. energy: -0.397 local terms energy: -63.785055 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -12.778 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -148.463740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.463740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.180320 (E_RNA) where: Base-Base interactions energy: -95.941 where: short stacking energy: -37.932 Base-Backbone interact. energy: -0.344 local terms energy: -56.894940 where: bonds (distance) C4'-P energy: -8.358 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -18.469 flat angles P-C4'-P energy: -6.778 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 4.717 (S_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: 315 Temperature: 1.285714 Total energy: -164.119345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.119345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.110970 (E_RNA) where: Base-Base interactions energy: -107.008 where: short stacking energy: -34.125 Base-Backbone interact. energy: -0.112 local terms energy: -57.991014 where: bonds (distance) C4'-P energy: -10.919 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -13.003 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -131.443916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.443916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.747080 (E_RNA) where: Base-Base interactions energy: -91.537 where: short stacking energy: -29.952 Base-Backbone interact. energy: -0.537 local terms energy: -41.941669 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -14.514 flat angles C4'-P-C4' energy: -7.631 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -233.546958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.546958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.591499 (E_RNA) where: Base-Base interactions energy: -151.417 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.199 local terms energy: -81.976177 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -18.062 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: 2 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -225.164335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.164335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.364427 (E_RNA) where: Base-Base interactions energy: -149.191 where: short stacking energy: -57.130 Base-Backbone interact. energy: -0.051 local terms energy: -76.122234 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -12.590 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -212.052714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.052714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.572308 (E_RNA) where: Base-Base interactions energy: -142.382 where: short stacking energy: -60.480 Base-Backbone interact. energy: -0.125 local terms energy: -70.779592 where: bonds (distance) C4'-P energy: -12.484 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -180.537086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.537086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.511883 (E_RNA) where: Base-Base interactions energy: -105.046 where: short stacking energy: -37.130 Base-Backbone interact. energy: -0.418 local terms energy: -77.751742 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -161.597950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.597950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.723529 (E_RNA) where: Base-Base interactions energy: -98.348 where: short stacking energy: -34.990 Base-Backbone interact. energy: -0.712 local terms energy: -64.827476 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -148.395569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.395569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.882315 (E_RNA) where: Base-Base interactions energy: -93.400 where: short stacking energy: -34.349 Base-Backbone interact. energy: -0.535 local terms energy: -57.947770 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -4.633 tors. eta vs tors. theta energy: -8.404 Dist. restrs. and SS energy: 3.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -179.390584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.390584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.928363 (E_RNA) where: Base-Base interactions energy: -115.999 where: short stacking energy: -46.719 Base-Backbone interact. energy: -0.752 local terms energy: -64.177242 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 1.538 (S_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: 1.350000 Total energy: -142.546782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.546782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.031798 (E_RNA) where: Base-Base interactions energy: -94.862 where: short stacking energy: -30.115 Base-Backbone interact. energy: -1.036 local terms energy: -47.976293 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -17.055 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: 0.588 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -241.603200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.603200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.080908 (E_RNA) where: Base-Base interactions energy: -162.462 where: short stacking energy: -71.804 Base-Backbone interact. energy: -0.075 local terms energy: -79.543578 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -17.871 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: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -238.807178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.807178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.029427 (E_RNA) where: Base-Base interactions energy: -156.315 where: short stacking energy: -67.434 Base-Backbone interact. energy: -0.006 local terms energy: -82.707945 where: bonds (distance) C4'-P energy: -16.386 bonds (distance) P-C4' energy: -15.770 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -211.971844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.971844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.404378 (E_RNA) where: Base-Base interactions energy: -138.637 where: short stacking energy: -58.264 Base-Backbone interact. energy: -0.298 local terms energy: -76.468549 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -181.292044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.292044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.384452 (E_RNA) where: Base-Base interactions energy: -118.351 where: short stacking energy: -49.126 Base-Backbone interact. energy: 1.741 local terms energy: -67.030502 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -177.836973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.836973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.154203 (E_RNA) where: Base-Base interactions energy: -117.515 where: short stacking energy: -42.992 Base-Backbone interact. energy: 0.943 local terms energy: -65.630058 where: bonds (distance) C4'-P energy: -13.287 bonds (distance) P-C4' energy: -12.097 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -12.021 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -194.633819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.633819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.148479 (E_RNA) where: Base-Base interactions energy: -127.766 where: short stacking energy: -53.815 Base-Backbone interact. energy: 0.116 local terms energy: -68.497966 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -14.690 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -151.125423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.125423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.277577 (E_RNA) where: Base-Base interactions energy: -106.082 where: short stacking energy: -41.225 Base-Backbone interact. energy: -0.271 local terms energy: -49.038562 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 4.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -120.478136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.478136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.883645 (E_RNA) where: Base-Base interactions energy: -74.193 where: short stacking energy: -25.862 Base-Backbone interact. energy: -0.286 local terms energy: -55.403966 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -2.146 Dist. restrs. and SS energy: 9.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -234.171442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.171442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.478886 (E_RNA) where: Base-Base interactions energy: -155.276 where: short stacking energy: -67.456 Base-Backbone interact. energy: -0.170 local terms energy: -79.033835 where: bonds (distance) C4'-P energy: -12.030 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -18.523 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -211.539016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.539016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.029063 (E_RNA) where: Base-Base interactions energy: -136.195 where: short stacking energy: -58.620 Base-Backbone interact. energy: 0.769 local terms energy: -76.602591 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -15.115 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: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -180.080350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.080350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.006020 (E_RNA) where: Base-Base interactions energy: -116.386 where: short stacking energy: -42.830 Base-Backbone interact. energy: 0.009 local terms energy: -65.663654 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -9.256 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -195.385559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.385559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.895451 (E_RNA) where: Base-Base interactions energy: -131.167 where: short stacking energy: -46.568 Base-Backbone interact. energy: -0.186 local terms energy: -65.542393 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -185.038074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.038074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.527988 (E_RNA) where: Base-Base interactions energy: -118.300 where: short stacking energy: -37.632 Base-Backbone interact. energy: -0.682 local terms energy: -66.545815 where: bonds (distance) C4'-P energy: -15.284 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -14.145 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: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -175.557183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.557183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.159335 (E_RNA) where: Base-Base interactions energy: -120.928 where: short stacking energy: -45.406 Base-Backbone interact. energy: 0.018 local terms energy: -59.358052 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -6.659 tors. eta vs tors. theta energy: -10.405 Dist. restrs. and SS energy: 3.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -134.397339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.397339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.406396 (E_RNA) where: Base-Base interactions energy: -91.636 where: short stacking energy: -38.210 Base-Backbone interact. energy: -0.185 local terms energy: -46.585526 where: bonds (distance) C4'-P energy: -9.546 bonds (distance) P-C4' energy: -11.950 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -3.949 tors. eta vs tors. theta energy: -5.620 Dist. restrs. and SS energy: 4.009 (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: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -133.798249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.798249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.511117 (E_RNA) where: Base-Base interactions energy: -89.508 where: short stacking energy: -32.782 Base-Backbone interact. energy: 0.203 local terms energy: -50.351647 where: bonds (distance) C4'-P energy: -11.639 bonds (distance) P-C4' energy: -7.973 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 5.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -242.054207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.054207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.214639 (E_RNA) where: Base-Base interactions energy: -159.099 where: short stacking energy: -76.066 Base-Backbone interact. energy: -0.043 local terms energy: -83.439586 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -18.037 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -223.572986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.572986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.927974 (E_RNA) where: Base-Base interactions energy: -147.948 where: short stacking energy: -63.394 Base-Backbone interact. energy: 0.974 local terms energy: -76.953410 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -16.098 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: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -185.582413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.582413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.517061 (E_RNA) where: Base-Base interactions energy: -129.669 where: short stacking energy: -47.806 Base-Backbone interact. energy: 2.293 local terms energy: -62.896711 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -14.654 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -9.051 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -193.954986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.954986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.094032 (E_RNA) where: Base-Base interactions energy: -129.933 where: short stacking energy: -46.102 Base-Backbone interact. energy: 1.076 local terms energy: -65.237540 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -7.486 tors. eta vs tors. theta energy: -12.682 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -182.797953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.797953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.773038 (E_RNA) where: Base-Base interactions energy: -112.460 where: short stacking energy: -38.493 Base-Backbone interact. energy: -0.561 local terms energy: -70.751326 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -9.031 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -161.939178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.939178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.942643 (E_RNA) where: Base-Base interactions energy: -105.275 where: short stacking energy: -39.221 Base-Backbone interact. energy: -0.523 local terms energy: -59.257806 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -9.383 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -132.609852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.609852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.307769 (E_RNA) where: Base-Base interactions energy: -87.819 where: short stacking energy: -26.865 Base-Backbone interact. energy: -0.286 local terms energy: -45.202488 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -12.658 flat angles P-C4'-P energy: -0.230 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -138.902895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.902895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.139840 (E_RNA) where: Base-Base interactions energy: -89.712 where: short stacking energy: -34.935 Base-Backbone interact. energy: -0.661 local terms energy: -58.678041 where: bonds (distance) C4'-P energy: -11.727 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 7.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.912 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -246.773806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.773806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.847005 (E_RNA) where: Base-Base interactions energy: -159.412 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.030 local terms energy: -87.405497 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -23.420 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: 2 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -231.875998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.875998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.017607 (E_RNA) where: Base-Base interactions energy: -159.337 where: short stacking energy: -70.508 Base-Backbone interact. energy: 0.746 local terms energy: -73.427502 where: bonds (distance) C4'-P energy: -16.456 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -19.759 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -193.066128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.066128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.172502 (E_RNA) where: Base-Base interactions energy: -125.187 where: short stacking energy: -41.840 Base-Backbone interact. energy: 1.247 local terms energy: -70.231915 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -190.053864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.053864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.089050 (E_RNA) where: Base-Base interactions energy: -122.804 where: short stacking energy: -49.071 Base-Backbone interact. energy: -0.680 local terms energy: -69.605118 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -11.823 Dist. restrs. and SS energy: 3.035 (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: 8 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -197.949830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.949830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.109507 (E_RNA) where: Base-Base interactions energy: -132.588 where: short stacking energy: -49.201 Base-Backbone interact. energy: -0.493 local terms energy: -65.582245 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -9.081 tors. eta vs tors. theta energy: -10.583 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -154.482996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.482996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.094398 (E_RNA) where: Base-Base interactions energy: -105.739 where: short stacking energy: -27.741 Base-Backbone interact. energy: -0.501 local terms energy: -52.854400 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -7.927 Dist. restrs. and SS energy: 4.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -139.859134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.859134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.001846 (E_RNA) where: Base-Base interactions energy: -88.993 where: short stacking energy: -30.529 Base-Backbone interact. energy: -0.570 local terms energy: -53.438581 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -5.428 Dist. restrs. and SS energy: 3.143 (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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -116.773083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.773083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.744216 (E_RNA) where: Base-Base interactions energy: -81.403 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.714 local terms energy: -39.627285 where: bonds (distance) C4'-P energy: -5.232 bonds (distance) P-C4' energy: -14.050 flat angles C4'-P-C4' energy: -7.312 flat angles P-C4'-P energy: -6.668 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 4.971 (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: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -242.654134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.654134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.778587 (E_RNA) where: Base-Base interactions energy: -162.091 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.025 local terms energy: -80.662277 where: bonds (distance) C4'-P energy: -11.723 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -23.735 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: 2 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -223.777164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.777164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.886566 (E_RNA) where: Base-Base interactions energy: -149.131 where: short stacking energy: -63.387 Base-Backbone interact. energy: -0.368 local terms energy: -74.387245 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -20.532 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -199.687874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.687874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.906266 (E_RNA) where: Base-Base interactions energy: -136.491 where: short stacking energy: -54.108 Base-Backbone interact. energy: 3.302 local terms energy: -66.717146 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -13.785 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -198.684908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.684908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.293534 (E_RNA) where: Base-Base interactions energy: -136.211 where: short stacking energy: -52.040 Base-Backbone interact. energy: -0.478 local terms energy: -62.604218 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -184.134204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.134204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.650236 (E_RNA) where: Base-Base interactions energy: -118.167 where: short stacking energy: -45.953 Base-Backbone interact. energy: -0.860 local terms energy: -69.623601 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -169.287739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.287739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.950838 (E_RNA) where: Base-Base interactions energy: -115.935 where: short stacking energy: -42.709 Base-Backbone interact. energy: -0.426 local terms energy: -54.590494 where: bonds (distance) C4'-P energy: -7.476 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -9.677 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -156.210889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.210889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.395452 (E_RNA) where: Base-Base interactions energy: -97.426 where: short stacking energy: -34.810 Base-Backbone interact. energy: -0.379 local terms energy: -63.590395 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -12.305 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 5.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -116.048138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.048138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631074 (E_RNA) where: Base-Base interactions energy: -70.951 where: short stacking energy: -16.547 Base-Backbone interact. energy: -0.944 local terms energy: -48.736319 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -4.944 flat angles P-C4'-P energy: -7.553 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -247.173715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.173715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.280338 (E_RNA) where: Base-Base interactions energy: -162.853 where: short stacking energy: -70.424 Base-Backbone interact. energy: -0.105 local terms energy: -84.322407 where: bonds (distance) C4'-P energy: -10.838 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -24.277 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -230.293337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.293337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.394151 (E_RNA) where: Base-Base interactions energy: -150.401 where: short stacking energy: -61.858 Base-Backbone interact. energy: 1.036 local terms energy: -81.029901 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -18.014 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: 322 Temperature: 1.028571 Total energy: -214.291227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.291227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.990905 (E_RNA) where: Base-Base interactions energy: -141.892 where: short stacking energy: -61.110 Base-Backbone interact. energy: -0.346 local terms energy: -72.752687 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -14.452 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -208.035719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.035719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.302603 (E_RNA) where: Base-Base interactions energy: -133.695 where: short stacking energy: -43.999 Base-Backbone interact. energy: -0.695 local terms energy: -73.913412 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -14.243 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: 7 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -185.011490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.011490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.293776 (E_RNA) where: Base-Base interactions energy: -124.570 where: short stacking energy: -49.193 Base-Backbone interact. energy: 1.380 local terms energy: -63.533559 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -10.480 flat angles P-C4'-P energy: -9.528 tors. eta vs tors. theta energy: -15.403 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -170.946748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.946748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.796432 (E_RNA) where: Base-Base interactions energy: -117.122 where: short stacking energy: -53.315 Base-Backbone interact. energy: 1.921 local terms energy: -59.738473 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -11.572 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -111.737096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.737096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.518130 (E_RNA) where: Base-Base interactions energy: -70.702 where: short stacking energy: -26.855 Base-Backbone interact. energy: 0.598 local terms energy: -55.662610 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 12.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -151.982807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.982807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.706456 (E_RNA) where: Base-Base interactions energy: -93.908 where: short stacking energy: -25.390 Base-Backbone interact. energy: -0.355 local terms energy: -59.443685 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -11.389 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -9.025 Dist. restrs. and SS energy: 1.724 (S_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: 323 Temperature: 0.900000 Total energy: -243.307456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.307456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.661204 (E_RNA) where: Base-Base interactions energy: -158.013 where: short stacking energy: -70.611 Base-Backbone interact. energy: -0.004 local terms energy: -85.782159 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -15.224 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -23.470 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -215.550890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.550890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.946189 (E_RNA) where: Base-Base interactions energy: -144.478 where: short stacking energy: -61.126 Base-Backbone interact. energy: -0.291 local terms energy: -71.399923 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -13.699 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -212.448125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.448125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.759536 (E_RNA) where: Base-Base interactions energy: -141.625 where: short stacking energy: -57.881 Base-Backbone interact. energy: -0.211 local terms energy: -70.922881 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -207.535992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.535992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.099657 (E_RNA) where: Base-Base interactions energy: -136.542 where: short stacking energy: -56.671 Base-Backbone interact. energy: -1.639 local terms energy: -70.402899 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -14.365 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -14.128 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -207.866623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.866623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.866623 (E_RNA) where: Base-Base interactions energy: -138.309 where: short stacking energy: -44.066 Base-Backbone interact. energy: -0.751 local terms energy: -68.806862 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -5.428 tors. eta vs tors. theta energy: -14.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -167.898267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.898267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.354277 (E_RNA) where: Base-Base interactions energy: -112.823 where: short stacking energy: -42.695 Base-Backbone interact. energy: -1.918 local terms energy: -53.614006 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -13.551 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -2.954 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -120.717386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.717386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.654360 (E_RNA) where: Base-Base interactions energy: -81.176 where: short stacking energy: -31.145 Base-Backbone interact. energy: -0.389 local terms energy: -47.096271 where: bonds (distance) C4'-P energy: -8.532 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -2.234 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -146.785711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.785711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.249169 (E_RNA) where: Base-Base interactions energy: -105.769 where: short stacking energy: -39.896 Base-Backbone interact. energy: -0.247 local terms energy: -44.233661 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -10.822 flat angles C4'-P-C4' energy: -10.144 flat angles P-C4'-P energy: 0.367 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 3.463 (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: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -257.999838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.999838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.146237 (E_RNA) where: Base-Base interactions energy: -164.447 where: short stacking energy: -75.056 Base-Backbone interact. energy: -0.035 local terms energy: -93.815513 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -22.617 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -220.967083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.967083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.141732 (E_RNA) where: Base-Base interactions energy: -144.570 where: short stacking energy: -55.708 Base-Backbone interact. energy: -0.351 local terms energy: -77.970376 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -15.203 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -211.681773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.681773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.136600 (E_RNA) where: Base-Base interactions energy: -138.405 where: short stacking energy: -49.690 Base-Backbone interact. energy: -1.396 local terms energy: -73.704297 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -12.032 flat angles P-C4'-P energy: -11.617 tors. eta vs tors. theta energy: -12.451 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -212.457819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.457819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.746856 (E_RNA) where: Base-Base interactions energy: -139.226 where: short stacking energy: -55.149 Base-Backbone interact. energy: -0.082 local terms energy: -73.438915 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.045 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -198.028981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.028981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.751990 (E_RNA) where: Base-Base interactions energy: -124.060 where: short stacking energy: -50.537 Base-Backbone interact. energy: -0.489 local terms energy: -74.203314 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -178.555161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.555161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.244601 (E_RNA) where: Base-Base interactions energy: -114.085 where: short stacking energy: -37.283 Base-Backbone interact. energy: 1.615 local terms energy: -66.774379 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -10.551 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: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -139.721099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.721099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.856288 (E_RNA) where: Base-Base interactions energy: -99.060 where: short stacking energy: -40.220 Base-Backbone interact. energy: -0.644 local terms energy: -44.151653 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -6.594 flat angles C4'-P-C4' energy: -13.860 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 4.135 (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: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -95.495155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.495155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.328921 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.486 local terms energy: -35.926019 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -5.599 flat angles P-C4'-P energy: -4.143 tors. eta vs tors. theta energy: -1.838 Dist. restrs. and SS energy: 9.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -245.851830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.851830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.464031 (E_RNA) where: Base-Base interactions energy: -157.667 where: short stacking energy: -71.182 Base-Backbone interact. energy: -0.004 local terms energy: -88.973318 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -229.924926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.924926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.186671 (E_RNA) where: Base-Base interactions energy: -151.028 where: short stacking energy: -60.068 Base-Backbone interact. energy: -0.312 local terms energy: -79.158761 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -219.331405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.331405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.402220 (E_RNA) where: Base-Base interactions energy: -145.210 where: short stacking energy: -54.245 Base-Backbone interact. energy: 0.762 local terms energy: -75.953885 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -212.274539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.274539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.520577 (E_RNA) where: Base-Base interactions energy: -142.556 where: short stacking energy: -58.215 Base-Backbone interact. energy: -0.116 local terms energy: -69.848112 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -11.769 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -200.660012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.660012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.405328 (E_RNA) where: Base-Base interactions energy: -127.360 where: short stacking energy: -50.038 Base-Backbone interact. energy: -0.432 local terms energy: -73.613356 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -13.620 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -182.333720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.333720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.125131 (E_RNA) where: Base-Base interactions energy: -118.644 where: short stacking energy: -44.459 Base-Backbone interact. energy: -1.366 local terms energy: -63.115467 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.791 (S_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: 325 Temperature: 1.285714 Total energy: -161.235687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.235687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.128874 (E_RNA) where: Base-Base interactions energy: -101.839 where: short stacking energy: -43.328 Base-Backbone interact. energy: -0.757 local terms energy: -61.543675 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -94.890775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.890775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.910691 (E_RNA) where: Base-Base interactions energy: -44.837 where: short stacking energy: -13.905 Base-Backbone interact. energy: -0.288 local terms energy: -57.056829 where: bonds (distance) C4'-P energy: -10.948 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -4.152 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -254.643630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.643630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.715522 (E_RNA) where: Base-Base interactions energy: -159.515 where: short stacking energy: -74.165 Base-Backbone interact. energy: -0.007 local terms energy: -95.372413 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.077 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -23.808 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -222.787370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.787370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.934686 (E_RNA) where: Base-Base interactions energy: -147.127 where: short stacking energy: -61.970 Base-Backbone interact. energy: -0.534 local terms energy: -75.465695 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -15.212 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -214.633408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.633408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.650458 (E_RNA) where: Base-Base interactions energy: -144.277 where: short stacking energy: -52.487 Base-Backbone interact. energy: 0.763 local terms energy: -72.136537 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: -14.861 Dist. restrs. and SS energy: 1.017 (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: 2 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -214.181052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.181052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.271922 (E_RNA) where: Base-Base interactions energy: -143.324 where: short stacking energy: -55.584 Base-Backbone interact. energy: -0.018 local terms energy: -70.929545 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -13.259 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: 326 Temperature: 1.157143 Total energy: -184.996094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.996094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.179464 (E_RNA) where: Base-Base interactions energy: -123.999 where: short stacking energy: -43.667 Base-Backbone interact. energy: -1.789 local terms energy: -59.621038 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -7.110 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -193.860577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.860577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.960412 (E_RNA) where: Base-Base interactions energy: -126.003 where: short stacking energy: -46.893 Base-Backbone interact. energy: -0.948 local terms energy: -67.009586 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -10.669 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: 6 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -118.752705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.752705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.946339 (E_RNA) where: Base-Base interactions energy: -80.090 where: short stacking energy: -32.268 Base-Backbone interact. energy: -1.127 local terms energy: -44.729878 where: bonds (distance) C4'-P energy: -8.758 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -5.506 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 7.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -104.000760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.000760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.733457 (E_RNA) where: Base-Base interactions energy: -57.211 where: short stacking energy: -15.602 Base-Backbone interact. energy: -0.080 local terms energy: -53.971537 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -240.649091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.649091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.903148 (E_RNA) where: Base-Base interactions energy: -153.890 where: short stacking energy: -74.902 Base-Backbone interact. energy: -0.026 local terms energy: -86.986491 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -224.485512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.485512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.353294 (E_RNA) where: Base-Base interactions energy: -147.521 where: short stacking energy: -62.484 Base-Backbone interact. energy: -0.367 local terms energy: -79.680671 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -6.139 tors. eta vs tors. theta energy: -16.027 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -211.217091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.217091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.603822 (E_RNA) where: Base-Base interactions energy: -143.127 where: short stacking energy: -47.549 Base-Backbone interact. energy: -1.275 local terms energy: -67.201894 where: bonds (distance) C4'-P energy: -11.428 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -177.295214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.295214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.645743 (E_RNA) where: Base-Base interactions energy: -121.699 where: short stacking energy: -41.307 Base-Backbone interact. energy: -1.148 local terms energy: -55.070240 where: bonds (distance) C4'-P energy: -10.695 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -9.909 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.157143 Total energy: -195.371114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.371114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.404146 (E_RNA) where: Base-Base interactions energy: -128.841 where: short stacking energy: -49.896 Base-Backbone interact. energy: -0.126 local terms energy: -66.437309 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -7.618 tors. eta vs tors. theta energy: -10.834 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: 4 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -187.561629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.561629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.192753 (E_RNA) where: Base-Base interactions energy: -125.930 where: short stacking energy: -44.585 Base-Backbone interact. energy: -0.497 local terms energy: -61.765988 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -10.098 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -123.100408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.100408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.080101 (E_RNA) where: Base-Base interactions energy: -77.645 where: short stacking energy: -30.393 Base-Backbone interact. energy: 1.314 local terms energy: -55.749670 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -8.155 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 8.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -90.930299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.930299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.766695 (E_RNA) where: Base-Base interactions energy: -55.075 where: short stacking energy: -24.533 Base-Backbone interact. energy: 6.562 local terms energy: -53.253981 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -7.754 flat angles P-C4'-P energy: -7.726 tors. eta vs tors. theta energy: -6.143 Dist. restrs. and SS energy: 10.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -252.277765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.277765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.486586 (E_RNA) where: Base-Base interactions energy: -156.656 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.270 local terms energy: -96.051963 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -221.371002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.371002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.974268 (E_RNA) where: Base-Base interactions energy: -157.497 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.405 local terms energy: -64.094846 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -12.278 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -200.482068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.482068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.818129 (E_RNA) where: Base-Base interactions energy: -130.950 where: short stacking energy: -42.027 Base-Backbone interact. energy: -0.913 local terms energy: -68.955027 where: bonds (distance) C4'-P energy: -10.422 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -178.330380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.330380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.911981 (E_RNA) where: Base-Base interactions energy: -118.811 where: short stacking energy: -45.967 Base-Backbone interact. energy: -1.356 local terms energy: -58.744517 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -10.892 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -10.646 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -201.652153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.652153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.725263 (E_RNA) where: Base-Base interactions energy: -126.286 where: short stacking energy: -45.819 Base-Backbone interact. energy: -1.026 local terms energy: -74.412834 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -11.831 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -191.065435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.065435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.315662 (E_RNA) where: Base-Base interactions energy: -127.190 where: short stacking energy: -43.237 Base-Backbone interact. energy: -0.054 local terms energy: -64.150444 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -112.748966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.748966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.846519 (E_RNA) where: Base-Base interactions energy: -70.273 where: short stacking energy: -30.353 Base-Backbone interact. energy: -0.302 local terms energy: -50.271258 where: bonds (distance) C4'-P energy: -9.596 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -10.614 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 8.098 (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: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -80.530411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.530411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.297459 (E_RNA) where: Base-Base interactions energy: -42.578 where: short stacking energy: -19.108 Base-Backbone interact. energy: -0.370 local terms energy: -52.349446 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -2.857 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 14.767 (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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -237.081268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.081268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.224265 (E_RNA) where: Base-Base interactions energy: -148.731 where: short stacking energy: -66.266 Base-Backbone interact. energy: -0.054 local terms energy: -88.617718 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -18.694 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -213.410818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.410818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.991799 (E_RNA) where: Base-Base interactions energy: -144.509 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.429 local terms energy: -69.053477 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -203.656181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.656181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.656181 (E_RNA) where: Base-Base interactions energy: -131.363 where: short stacking energy: -46.893 Base-Backbone interact. energy: -1.112 local terms energy: -71.181316 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -9.032 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -205.504437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.504437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.038308 (E_RNA) where: Base-Base interactions energy: -133.001 where: short stacking energy: -58.790 Base-Backbone interact. energy: -1.268 local terms energy: -72.447791 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -14.706 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -186.575604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.575604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.438865 (E_RNA) where: Base-Base interactions energy: -125.551 where: short stacking energy: -48.703 Base-Backbone interact. energy: -1.364 local terms energy: -63.524357 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -10.602 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -198.563494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.563494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.241803 (E_RNA) where: Base-Base interactions energy: -131.369 where: short stacking energy: -51.551 Base-Backbone interact. energy: -0.198 local terms energy: -67.921499 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -4.057 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -140.326468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.326468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.290130 (E_RNA) where: Base-Base interactions energy: -85.277 where: short stacking energy: -30.087 Base-Backbone interact. energy: -0.299 local terms energy: -61.714662 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 6.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -102.141500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.141500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.435069 (E_RNA) where: Base-Base interactions energy: -62.353 where: short stacking energy: -14.512 Base-Backbone interact. energy: -0.273 local terms energy: -52.808359 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: 1.619 Dist. restrs. and SS energy: 13.294 (S_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: -241.517871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.517871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.790392 (E_RNA) where: Base-Base interactions energy: -155.416 where: short stacking energy: -71.171 Base-Backbone interact. energy: -0.114 local terms energy: -87.533420 where: bonds (distance) C4'-P energy: -12.902 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -214.584133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.584133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.811589 (E_RNA) where: Base-Base interactions energy: -145.421 where: short stacking energy: -64.523 Base-Backbone interact. energy: -0.435 local terms energy: -69.955981 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -13.881 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -208.811349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.811349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.966070 (E_RNA) where: Base-Base interactions energy: -136.791 where: short stacking energy: -52.148 Base-Backbone interact. energy: -0.743 local terms energy: -71.684494 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -13.788 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -207.745429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.745429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.761211 (E_RNA) where: Base-Base interactions energy: -136.146 where: short stacking energy: -51.717 Base-Backbone interact. energy: -1.000 local terms energy: -71.169642 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -192.787469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.787469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.201930 (E_RNA) where: Base-Base interactions energy: -128.953 where: short stacking energy: -52.626 Base-Backbone interact. energy: 2.233 local terms energy: -67.226538 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -169.698332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.698332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.726840 (E_RNA) where: Base-Base interactions energy: -116.849 where: short stacking energy: -41.110 Base-Backbone interact. energy: -0.353 local terms energy: -58.524176 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -11.975 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -10.312 Dist. restrs. and SS energy: 6.029 (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: 330 Temperature: 1.285714 Total energy: -158.735868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.735868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.488489 (E_RNA) where: Base-Base interactions energy: -93.700 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.377 local terms energy: -67.632899 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -7.701 Dist. restrs. and SS energy: 2.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -124.943476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.943476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.754224 (E_RNA) where: Base-Base interactions energy: -76.927 where: short stacking energy: -28.018 Base-Backbone interact. energy: -0.048 local terms energy: -57.779540 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 9.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -248.137705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.137705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.787699 (E_RNA) where: Base-Base interactions energy: -166.935 where: short stacking energy: -71.860 Base-Backbone interact. energy: -0.001 local terms energy: -83.236375 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -217.012173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.012173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.127555 (E_RNA) where: Base-Base interactions energy: -138.280 where: short stacking energy: -51.039 Base-Backbone interact. energy: -0.698 local terms energy: -78.546332 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -11.978 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -209.985241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.985241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.492715 (E_RNA) where: Base-Base interactions energy: -141.107 where: short stacking energy: -49.252 Base-Backbone interact. energy: -0.635 local terms energy: -68.810096 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -191.956063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.956063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.626898 (E_RNA) where: Base-Base interactions energy: -130.593 where: short stacking energy: -48.617 Base-Backbone interact. energy: -0.229 local terms energy: -61.923138 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -9.897 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -12.268 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -193.895727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.895727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.212234 (E_RNA) where: Base-Base interactions energy: -129.968 where: short stacking energy: -47.672 Base-Backbone interact. energy: -1.332 local terms energy: -62.912177 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -10.881 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -11.182 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -160.625940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.625940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.953028 (E_RNA) where: Base-Base interactions energy: -109.105 where: short stacking energy: -39.845 Base-Backbone interact. energy: -1.258 local terms energy: -53.590278 where: bonds (distance) C4'-P energy: -8.967 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -9.984 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -5.006 Dist. restrs. and SS energy: 3.327 (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: 6 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -158.417633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.417633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.081774 (E_RNA) where: Base-Base interactions energy: -101.277 where: short stacking energy: -39.191 Base-Backbone interact. energy: -0.386 local terms energy: -63.419387 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -11.191 Dist. restrs. and SS energy: 6.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -156.311573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.311573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.068135 (E_RNA) where: Base-Base interactions energy: -104.955 where: short stacking energy: -39.278 Base-Backbone interact. energy: 1.136 local terms energy: -55.249438 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -5.780 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 2.757 (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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -238.590546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.590546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.849260 (E_RNA) where: Base-Base interactions energy: -150.651 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.027 local terms energy: -88.171739 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -21.295 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: 4 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -217.761302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.761302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.831651 (E_RNA) where: Base-Base interactions energy: -149.195 where: short stacking energy: -61.722 Base-Backbone interact. energy: -0.665 local terms energy: -69.335904 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.028571 Total energy: -200.248911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.248911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.389705 (E_RNA) where: Base-Base interactions energy: -138.015 where: short stacking energy: -55.772 Base-Backbone interact. energy: 0.143 local terms energy: -62.576223 where: bonds (distance) C4'-P energy: -5.108 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -194.431914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.431914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.696864 (E_RNA) where: Base-Base interactions energy: -142.466 where: short stacking energy: -61.598 Base-Backbone interact. energy: -0.622 local terms energy: -54.680993 where: bonds (distance) C4'-P energy: -5.769 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -11.237 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -197.910131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.910131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.039222 (E_RNA) where: Base-Base interactions energy: -127.928 where: short stacking energy: -47.971 Base-Backbone interact. energy: -0.289 local terms energy: -69.821782 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -160.485441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.485441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.717692 (E_RNA) where: Base-Base interactions energy: -98.649 where: short stacking energy: -34.758 Base-Backbone interact. energy: -0.683 local terms energy: -63.385722 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 2.232 (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: 5 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -143.106119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.106119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.537857 (E_RNA) where: Base-Base interactions energy: -91.347 where: short stacking energy: -36.084 Base-Backbone interact. energy: -0.539 local terms energy: -53.652278 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 2.432 (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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -156.195239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.195239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.136040 (E_RNA) where: Base-Base interactions energy: -107.994 where: short stacking energy: -39.495 Base-Backbone interact. energy: -0.404 local terms energy: -50.738092 where: bonds (distance) C4'-P energy: -7.053 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -5.553 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -243.723900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.723900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.945043 (E_RNA) where: Base-Base interactions energy: -162.179 where: short stacking energy: -79.710 Base-Backbone interact. energy: -0.075 local terms energy: -81.863465 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.016 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -228.724644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.724644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.810538 (E_RNA) where: Base-Base interactions energy: -154.531 where: short stacking energy: -67.674 Base-Backbone interact. energy: -0.018 local terms energy: -75.999238 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -12.742 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -17.916 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -211.185660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.185660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.255290 (E_RNA) where: Base-Base interactions energy: -135.982 where: short stacking energy: -53.923 Base-Backbone interact. energy: -1.026 local terms energy: -75.222512 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -13.349 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -197.201129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.201129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.413166 (E_RNA) where: Base-Base interactions energy: -126.733 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.975 local terms energy: -69.704614 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -11.163 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -200.760464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.760464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.851403 (E_RNA) where: Base-Base interactions energy: -144.048 where: short stacking energy: -59.983 Base-Backbone interact. energy: 0.896 local terms energy: -57.699932 where: bonds (distance) C4'-P energy: -7.159 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -5.854 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -158.509448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.509448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.735044 (E_RNA) where: Base-Base interactions energy: -106.162 where: short stacking energy: -45.812 Base-Backbone interact. energy: -0.726 local terms energy: -54.847084 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -17.590 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 3.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -162.186383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.186383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.883465 (E_RNA) where: Base-Base interactions energy: -105.034 where: short stacking energy: -37.812 Base-Backbone interact. energy: -1.578 local terms energy: -60.271093 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -10.297 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: -6.513 Dist. restrs. and SS energy: 4.697 (S_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: 333 Temperature: 1.350000 Total energy: -168.661042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.661042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.514891 (E_RNA) where: Base-Base interactions energy: -105.289 where: short stacking energy: -34.431 Base-Backbone interact. energy: -0.760 local terms energy: -64.465418 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 1.854 (S_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: 334 Temperature: 0.900000 Total energy: -238.728124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.728124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.130582 (E_RNA) where: Base-Base interactions energy: -157.947 where: short stacking energy: -67.805 Base-Backbone interact. energy: -0.221 local terms energy: -80.971011 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -227.726103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.726103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.409489 (E_RNA) where: Base-Base interactions energy: -154.169 where: short stacking energy: -69.132 Base-Backbone interact. energy: -0.039 local terms energy: -76.499102 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.298 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -207.441477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.441477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.808205 (E_RNA) where: Base-Base interactions energy: -136.644 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.535 local terms energy: -70.628883 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -12.792 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: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -207.458243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.458243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.730973 (E_RNA) where: Base-Base interactions energy: -141.235 where: short stacking energy: -53.144 Base-Backbone interact. energy: -0.086 local terms energy: -66.544658 where: bonds (distance) C4'-P energy: -12.214 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -11.239 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -212.981542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.981542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.337999 (E_RNA) where: Base-Base interactions energy: -143.152 where: short stacking energy: -57.692 Base-Backbone interact. energy: -0.427 local terms energy: -71.822364 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.063 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -168.367068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.367068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.160078 (E_RNA) where: Base-Base interactions energy: -117.441 where: short stacking energy: -48.917 Base-Backbone interact. energy: -0.915 local terms energy: -54.803568 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -9.976 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -168.112662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.112662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.729991 (E_RNA) where: Base-Base interactions energy: -124.230 where: short stacking energy: -40.869 Base-Backbone interact. energy: 0.306 local terms energy: -44.805515 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -10.556 flat angles C4'-P-C4' energy: -5.452 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -7.428 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: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -127.184676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.184676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.528650 (E_RNA) where: Base-Base interactions energy: -87.783 where: short stacking energy: -28.344 Base-Backbone interact. energy: 0.275 local terms energy: -48.020419 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -3.473 Dist. restrs. and SS energy: 8.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -234.390910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.390910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.554737 (E_RNA) where: Base-Base interactions energy: -150.042 where: short stacking energy: -69.572 Base-Backbone interact. energy: -0.178 local terms energy: -84.854396 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -217.025441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.025441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.331158 (E_RNA) where: Base-Base interactions energy: -141.892 where: short stacking energy: -63.305 Base-Backbone interact. energy: -0.007 local terms energy: -76.189168 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -17.189 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.028571 Total energy: -196.865065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.865065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.995428 (E_RNA) where: Base-Base interactions energy: -130.432 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.611 local terms energy: -66.951879 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -11.711 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -14.536 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -207.026311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.026311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.078357 (E_RNA) where: Base-Base interactions energy: -149.032 where: short stacking energy: -60.418 Base-Backbone interact. energy: -0.464 local terms energy: -57.774365 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -10.081 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -196.428029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.428029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.451566 (E_RNA) where: Base-Base interactions energy: -134.291 where: short stacking energy: -47.395 Base-Backbone interact. energy: -0.268 local terms energy: -66.266894 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -13.436 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.375 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -174.460242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.460242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.094361 (E_RNA) where: Base-Base interactions energy: -117.778 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.645 local terms energy: -60.671435 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -12.560 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 4.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -153.545724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.545724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.159297 (E_RNA) where: Base-Base interactions energy: -105.984 where: short stacking energy: -44.737 Base-Backbone interact. energy: -0.815 local terms energy: -49.360793 where: bonds (distance) C4'-P energy: -5.613 bonds (distance) P-C4' energy: -10.990 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -9.810 Dist. restrs. and SS energy: 2.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -109.487304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.487304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.650319 (E_RNA) where: Base-Base interactions energy: -71.495 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.769 local terms energy: -42.386227 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -7.560 flat angles C4'-P-C4' energy: -8.772 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -1.052 Dist. restrs. and SS energy: 5.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -232.158763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.158763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.271845 (E_RNA) where: Base-Base interactions energy: -148.748 where: short stacking energy: -60.405 Base-Backbone interact. energy: -0.091 local terms energy: -84.965471 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -13.232 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -21.963 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -220.834485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.262707 (E_RNA) where: Base-Base interactions energy: -147.816 where: short stacking energy: -63.999 Base-Backbone interact. energy: -0.011 local terms energy: -74.852733 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -13.999 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -220.172128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.172128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.380625 (E_RNA) where: Base-Base interactions energy: -141.065 where: short stacking energy: -58.593 Base-Backbone interact. energy: -0.461 local terms energy: -79.954869 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -16.317 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -198.601160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.601160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.416146 (E_RNA) where: Base-Base interactions energy: -122.837 where: short stacking energy: -45.951 Base-Backbone interact. energy: -1.005 local terms energy: -75.574128 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -17.122 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -10.758 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -172.471171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.471171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.979666 (E_RNA) where: Base-Base interactions energy: -109.460 where: short stacking energy: -40.948 Base-Backbone interact. energy: -0.648 local terms energy: -64.871701 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -6.371 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -174.837120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.837120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.264506 (E_RNA) where: Base-Base interactions energy: -113.154 where: short stacking energy: -40.563 Base-Backbone interact. energy: -0.883 local terms energy: -64.226657 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -7.201 Dist. restrs. and SS energy: 3.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -148.611205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.611205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.723036 (E_RNA) where: Base-Base interactions energy: -91.709 where: short stacking energy: -39.168 Base-Backbone interact. energy: 1.822 local terms energy: -61.835428 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -9.416 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -105.184007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.184007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.450612 (E_RNA) where: Base-Base interactions energy: -63.098 where: short stacking energy: -24.361 Base-Backbone interact. energy: -0.172 local terms energy: -46.180159 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: 0.252 Dist. restrs. and SS energy: 4.267 (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: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -248.389033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.389033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.433011 (E_RNA) where: Base-Base interactions energy: -161.615 where: short stacking energy: -74.079 Base-Backbone interact. energy: -0.189 local terms energy: -88.505555 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.877 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -224.574813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.574813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.630328 (E_RNA) where: Base-Base interactions energy: -147.751 where: short stacking energy: -65.087 Base-Backbone interact. energy: -0.495 local terms energy: -76.384186 where: bonds (distance) C4'-P energy: -13.984 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -215.648642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.648642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.267603 (E_RNA) where: Base-Base interactions energy: -138.976 where: short stacking energy: -63.575 Base-Backbone interact. energy: 0.564 local terms energy: -78.603197 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -13.026 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.748 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -171.490424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.490424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.259272 (E_RNA) where: Base-Base interactions energy: -124.507 where: short stacking energy: -53.480 Base-Backbone interact. energy: -0.274 local terms energy: -48.478287 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -9.322 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -3.870 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -188.296261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.296261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.996317 (E_RNA) where: Base-Base interactions energy: -120.857 where: short stacking energy: -47.060 Base-Backbone interact. energy: -1.197 local terms energy: -66.942443 where: bonds (distance) C4'-P energy: -19.078 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -7.272 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -167.836298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.836298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.982285 (E_RNA) where: Base-Base interactions energy: -108.980 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.986 local terms energy: -60.016722 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 2.146 (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: 6 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -153.154805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.154805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.854563 (E_RNA) where: Base-Base interactions energy: -95.851 where: short stacking energy: -36.525 Base-Backbone interact. energy: -1.039 local terms energy: -56.964924 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -11.205 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -113.930820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.930820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.887648 (E_RNA) where: Base-Base interactions energy: -68.418 where: short stacking energy: -19.617 Base-Backbone interact. energy: 0.060 local terms energy: -54.529718 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -10.993 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -1.795 Dist. restrs. and SS energy: 8.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -242.205444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.205444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.289910 (E_RNA) where: Base-Base interactions energy: -160.818 where: short stacking energy: -71.278 Base-Backbone interact. energy: -0.203 local terms energy: -82.094504 where: bonds (distance) C4'-P energy: -14.635 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -223.207035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.207035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.367177 (E_RNA) where: Base-Base interactions energy: -147.818 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.290 local terms energy: -75.582175 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -14.922 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -210.013183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.013183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.291551 (E_RNA) where: Base-Base interactions energy: -147.183 where: short stacking energy: -61.631 Base-Backbone interact. energy: -0.046 local terms energy: -67.304766 where: bonds (distance) C4'-P energy: -8.399 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -18.775 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -167.185094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.185094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.617671 (E_RNA) where: Base-Base interactions energy: -107.820 where: short stacking energy: -38.867 Base-Backbone interact. energy: -0.351 local terms energy: -62.447112 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 3.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -196.715668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.715668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.109429 (E_RNA) where: Base-Base interactions energy: -138.684 where: short stacking energy: -53.687 Base-Backbone interact. energy: -1.371 local terms energy: -57.054207 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -11.781 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -163.185878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.185878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.159850 (E_RNA) where: Base-Base interactions energy: -101.195 where: short stacking energy: -38.325 Base-Backbone interact. energy: -1.111 local terms energy: -62.854073 where: bonds (distance) C4'-P energy: -12.591 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -7.419 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -164.653621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.653621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.532282 (E_RNA) where: Base-Base interactions energy: -110.924 where: short stacking energy: -37.786 Base-Backbone interact. energy: -1.033 local terms energy: -53.575982 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -9.812 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -7.395 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: 8, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -111.896285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.896285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.702294 (E_RNA) where: Base-Base interactions energy: -70.345 where: short stacking energy: -24.819 Base-Backbone interact. energy: -0.576 local terms energy: -52.856215 where: bonds (distance) C4'-P energy: -10.956 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -11.509 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -5.749 Dist. restrs. and SS energy: 11.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -252.373698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.373698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.648002 (E_RNA) where: Base-Base interactions energy: -166.624 where: short stacking energy: -78.193 Base-Backbone interact. energy: -0.257 local terms energy: -86.468994 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -218.542072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.542072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.908731 (E_RNA) where: Base-Base interactions energy: -143.279 where: short stacking energy: -60.127 Base-Backbone interact. energy: -0.663 local terms energy: -76.692173 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -215.120640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.120640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.884889 (E_RNA) where: Base-Base interactions energy: -146.991 where: short stacking energy: -61.540 Base-Backbone interact. energy: -0.347 local terms energy: -69.254051 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -10.237 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -197.823598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.823598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.039472 (E_RNA) where: Base-Base interactions energy: -130.336 where: short stacking energy: -45.286 Base-Backbone interact. energy: -1.159 local terms energy: -66.544493 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -11.185 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -11.468 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -158.746986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.746986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.771541 (E_RNA) where: Base-Base interactions energy: -117.571 where: short stacking energy: -38.923 Base-Backbone interact. energy: -0.541 local terms energy: -44.486602 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -7.505 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: -0.210 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -158.092257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.092257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.856634 (E_RNA) where: Base-Base interactions energy: -106.954 where: short stacking energy: -40.111 Base-Backbone interact. energy: -0.915 local terms energy: -55.987624 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -9.101 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 5.764 (S_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: 339 Temperature: 1.285714 Total energy: -170.940942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.940942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.352206 (E_RNA) where: Base-Base interactions energy: -115.550 where: short stacking energy: -49.688 Base-Backbone interact. energy: -0.722 local terms energy: -57.974166 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -10.355 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -118.340869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.340869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.430009 (E_RNA) where: Base-Base interactions energy: -74.496 where: short stacking energy: -24.736 Base-Backbone interact. energy: -0.684 local terms energy: -54.759704 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -9.806 flat angles P-C4'-P energy: -0.625 tors. eta vs tors. theta energy: -7.281 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -249.475163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.475163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.507997 (E_RNA) where: Base-Base interactions energy: -162.118 where: short stacking energy: -77.867 Base-Backbone interact. energy: -0.215 local terms energy: -87.175407 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -22.495 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -218.653674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.653674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.249995 (E_RNA) where: Base-Base interactions energy: -147.258 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.189 local terms energy: -72.096947 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -12.065 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -200.823532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.823532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.331526 (E_RNA) where: Base-Base interactions energy: -131.439 where: short stacking energy: -47.917 Base-Backbone interact. energy: 0.240 local terms energy: -70.132019 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -17.355 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: 8 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -203.253573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.253573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.366766 (E_RNA) where: Base-Base interactions energy: -131.861 where: short stacking energy: -52.849 Base-Backbone interact. energy: -0.300 local terms energy: -71.511256 where: bonds (distance) C4'-P energy: -12.259 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -177.826815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.826815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.261656 (E_RNA) where: Base-Base interactions energy: -121.770 where: short stacking energy: -39.255 Base-Backbone interact. energy: -0.929 local terms energy: -55.972790 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -14.116 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -134.595583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.595583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.548252 (E_RNA) where: Base-Base interactions energy: -98.512 where: short stacking energy: -38.930 Base-Backbone interact. energy: -0.375 local terms energy: -38.660963 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -7.214 flat angles P-C4'-P energy: -3.864 tors. eta vs tors. theta energy: -3.150 Dist. restrs. and SS energy: 2.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.285714 Total energy: -111.735641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.735641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.320370 (E_RNA) where: Base-Base interactions energy: -64.397 where: short stacking energy: -20.905 Base-Backbone interact. energy: 0.190 local terms energy: -54.112989 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -6.423 Dist. restrs. and SS energy: 6.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -138.519157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.519157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.643389 (E_RNA) where: Base-Base interactions energy: -85.872 where: short stacking energy: -25.820 Base-Backbone interact. energy: -0.015 local terms energy: -56.487729 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -12.113 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -6.041 tors. eta vs tors. theta energy: -9.797 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -250.931505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.931505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.552074 (E_RNA) where: Base-Base interactions energy: -161.247 where: short stacking energy: -74.934 Base-Backbone interact. energy: -0.333 local terms energy: -91.739536 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -16.208 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.767 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -230.225237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.225237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.754630 (E_RNA) where: Base-Base interactions energy: -155.082 where: short stacking energy: -67.253 Base-Backbone interact. energy: 0.674 local terms energy: -76.346592 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -15.129 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -197.826605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.826605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.326986 (E_RNA) where: Base-Base interactions energy: -121.818 where: short stacking energy: -45.706 Base-Backbone interact. energy: -0.933 local terms energy: -75.657196 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -184.434481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.434481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.974594 (E_RNA) where: Base-Base interactions energy: -122.134 where: short stacking energy: -45.337 Base-Backbone interact. energy: -1.866 local terms energy: -61.014848 where: bonds (distance) C4'-P energy: -7.607 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -8.639 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -197.983317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.983317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.459166 (E_RNA) where: Base-Base interactions energy: -132.187 where: short stacking energy: -46.085 Base-Backbone interact. energy: -0.624 local terms energy: -65.647833 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -12.862 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -127.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.145612 (E_RNA) where: Base-Base interactions energy: -83.710 where: short stacking energy: -34.851 Base-Backbone interact. energy: -0.397 local terms energy: -48.815182 where: bonds (distance) C4'-P energy: -8.004 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -143.939127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.939127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.688639 (E_RNA) where: Base-Base interactions energy: -99.405 where: short stacking energy: -37.947 Base-Backbone interact. energy: 0.004 local terms energy: -48.287826 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -10.536 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 3.750 (S_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: 341 Temperature: 1.350000 Total energy: -145.950796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.950796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.614918 (E_RNA) where: Base-Base interactions energy: -96.883 where: short stacking energy: -31.451 Base-Backbone interact. energy: 0.276 local terms energy: -56.187989 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -7.514 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -5.055 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -247.678933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.678933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.140656 (E_RNA) where: Base-Base interactions energy: -158.924 where: short stacking energy: -76.934 Base-Backbone interact. energy: -0.463 local terms energy: -89.772795 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -13.999 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -217.390013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.390013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.471038 (E_RNA) where: Base-Base interactions energy: -146.537 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.018 local terms energy: -72.057416 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -6.029 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -193.192517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.192517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.650100 (E_RNA) where: Base-Base interactions energy: -128.491 where: short stacking energy: -43.436 Base-Backbone interact. energy: 0.459 local terms energy: -65.618556 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -6.874 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: 7 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -186.648440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.648440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.045165 (E_RNA) where: Base-Base interactions energy: -127.673 where: short stacking energy: -36.936 Base-Backbone interact. energy: -1.614 local terms energy: -57.757749 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -6.208 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: 342 Temperature: 1.157143 Total energy: -187.724039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.724039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.800589 (E_RNA) where: Base-Base interactions energy: -133.296 where: short stacking energy: -54.124 Base-Backbone interact. energy: -0.524 local terms energy: -53.980861 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -8.034 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -112.542605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.542605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.609626 (E_RNA) where: Base-Base interactions energy: -67.244 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.353 local terms energy: -54.012303 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 9.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -141.501820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.501820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.790079 (E_RNA) where: Base-Base interactions energy: -91.712 where: short stacking energy: -31.372 Base-Backbone interact. energy: -0.468 local terms energy: -57.303458 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -3.425 Dist. restrs. and SS energy: 5.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -117.283663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.283663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.138116 (E_RNA) where: Base-Base interactions energy: -75.026 where: short stacking energy: -23.592 Base-Backbone interact. energy: -0.332 local terms energy: -46.120090 where: bonds (distance) C4'-P energy: -10.375 bonds (distance) P-C4' energy: -9.323 flat angles C4'-P-C4' energy: -11.594 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -246.560928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.560928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.841954 (E_RNA) where: Base-Base interactions energy: -160.973 where: short stacking energy: -76.638 Base-Backbone interact. energy: -0.113 local terms energy: -87.547503 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -211.996714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.996714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.171980 (E_RNA) where: Base-Base interactions energy: -142.612 where: short stacking energy: -59.803 Base-Backbone interact. energy: -0.074 local terms energy: -69.485436 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -9.099 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -12.033 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: 6 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -204.999017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.999017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.318910 (E_RNA) where: Base-Base interactions energy: -134.398 where: short stacking energy: -48.497 Base-Backbone interact. energy: -0.196 local terms energy: -70.725560 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -10.623 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -13.554 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -189.154664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.154664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.871921 (E_RNA) where: Base-Base interactions energy: -122.838 where: short stacking energy: -54.747 Base-Backbone interact. energy: -0.556 local terms energy: -66.623895 where: bonds (distance) C4'-P energy: -15.082 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -192.571544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.571544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.861834 (E_RNA) where: Base-Base interactions energy: -134.663 where: short stacking energy: -46.048 Base-Backbone interact. energy: -0.854 local terms energy: -57.345508 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -12.178 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -152.291038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.291038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.692537 (E_RNA) where: Base-Base interactions energy: -95.889 where: short stacking energy: -29.939 Base-Backbone interact. energy: -1.179 local terms energy: -59.753160 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -16.513 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -4.869 Dist. restrs. and SS energy: 4.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -102.330505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.330505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.385371 (E_RNA) where: Base-Base interactions energy: -72.315 where: short stacking energy: -36.893 Base-Backbone interact. energy: -1.145 local terms energy: -48.934291 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -11.617 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 19.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -101.946197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.946197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.686920 (E_RNA) where: Base-Base interactions energy: -61.139 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.471 local terms energy: -46.076657 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -2.606 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 5.741 (S_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: -246.657327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.657327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.847341 (E_RNA) where: Base-Base interactions energy: -161.862 where: short stacking energy: -74.693 Base-Backbone interact. energy: -0.238 local terms energy: -85.993039 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -20.950 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -219.520438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.520438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.555091 (E_RNA) where: Base-Base interactions energy: -146.575 where: short stacking energy: -60.792 Base-Backbone interact. energy: -0.151 local terms energy: -72.829690 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -16.553 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: 8 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -212.506454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.506454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.676478 (E_RNA) where: Base-Base interactions energy: -144.550 where: short stacking energy: -60.855 Base-Backbone interact. energy: -0.490 local terms energy: -67.679669 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -9.919 flat angles C4'-P-C4' energy: -13.575 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -201.459571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.459571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.870710 (E_RNA) where: Base-Base interactions energy: -129.025 where: short stacking energy: -49.291 Base-Backbone interact. energy: -0.389 local terms energy: -72.673705 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -14.402 flat angles P-C4'-P energy: -6.667 tors. eta vs tors. theta energy: -15.885 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 344 Temperature: 1.157143 Total energy: -166.275776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.275776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.441478 (E_RNA) where: Base-Base interactions energy: -111.360 where: short stacking energy: -37.807 Base-Backbone interact. energy: -0.892 local terms energy: -55.438949 where: bonds (distance) C4'-P energy: -6.845 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -11.258 flat angles P-C4'-P energy: -11.651 tors. eta vs tors. theta energy: -10.450 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -185.564489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.564489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.578649 (E_RNA) where: Base-Base interactions energy: -134.746 where: short stacking energy: -51.972 Base-Backbone interact. energy: -0.716 local terms energy: -55.374541 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -10.502 flat angles C4'-P-C4' energy: -11.443 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -13.547 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.258 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -120.692710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.692710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.094440 (E_RNA) where: Base-Base interactions energy: -74.728 where: short stacking energy: -34.375 Base-Backbone interact. energy: -0.400 local terms energy: -52.367402 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -7.483 tors. eta vs tors. theta energy: -4.311 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -93.172186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.172186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.674126 (E_RNA) where: Base-Base interactions energy: -53.102 where: short stacking energy: -14.511 Base-Backbone interact. energy: -0.503 local terms energy: -45.069072 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -5.750 flat angles P-C4'-P energy: -5.384 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 5.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -254.107816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.107816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.188071 (E_RNA) where: Base-Base interactions energy: -167.821 where: short stacking energy: -79.727 Base-Backbone interact. energy: -0.236 local terms energy: -88.294042 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -11.144 tors. eta vs tors. theta energy: -21.038 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.163 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -227.983228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.983228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.004861 (E_RNA) where: Base-Base interactions energy: -148.848 where: short stacking energy: -61.578 Base-Backbone interact. energy: 0.288 local terms energy: -79.444563 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -15.725 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: 2 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -216.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.709232 (E_RNA) where: Base-Base interactions energy: -149.279 where: short stacking energy: -62.087 Base-Backbone interact. energy: -0.266 local terms energy: -67.163663 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -11.482 flat angles P-C4'-P energy: -12.306 tors. eta vs tors. theta energy: -13.874 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -197.336598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.336598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.772516 (E_RNA) where: Base-Base interactions energy: -125.808 where: short stacking energy: -46.309 Base-Backbone interact. energy: -0.387 local terms energy: -72.262653 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -13.415 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -160.892991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.892991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.702698 (E_RNA) where: Base-Base interactions energy: -109.819 where: short stacking energy: -42.441 Base-Backbone interact. energy: -0.889 local terms energy: -56.995012 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 6.810 (S_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: 1.221429 Total energy: -193.080725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.080725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.202527 (E_RNA) where: Base-Base interactions energy: -131.486 where: short stacking energy: -48.909 Base-Backbone interact. energy: -0.876 local terms energy: -60.840912 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -4.313 tors. eta vs tors. theta energy: -11.317 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: 5 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -146.274603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.274603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.364372 (E_RNA) where: Base-Base interactions energy: -90.768 where: short stacking energy: -26.961 Base-Backbone interact. energy: -0.196 local terms energy: -59.109835 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -0.228 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.710 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -121.252271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.252271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.724342 (E_RNA) where: Base-Base interactions energy: -79.304 where: short stacking energy: -31.992 Base-Backbone interact. energy: 0.011 local terms energy: -49.430878 where: bonds (distance) C4'-P energy: -8.149 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -9.526 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -251.901729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.901729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.935781 (E_RNA) where: Base-Base interactions energy: -162.409 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.213 local terms energy: -90.526208 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -227.527251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.527251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.351460 (E_RNA) where: Base-Base interactions energy: -156.893 where: short stacking energy: -67.454 Base-Backbone interact. energy: -0.509 local terms energy: -71.049010 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -13.929 flat angles C4'-P-C4' energy: -13.756 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -18.178 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -209.527029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.527029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.842654 (E_RNA) where: Base-Base interactions energy: -133.984 where: short stacking energy: -50.498 Base-Backbone interact. energy: -0.374 local terms energy: -76.202529 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -201.562061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.562061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.384423 (E_RNA) where: Base-Base interactions energy: -131.261 where: short stacking energy: -58.107 Base-Backbone interact. energy: -0.332 local terms energy: -71.508320 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -17.499 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -175.833073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.833073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.504216 (E_RNA) where: Base-Base interactions energy: -119.996 where: short stacking energy: -45.124 Base-Backbone interact. energy: -0.958 local terms energy: -56.515478 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -2.251 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -10.759 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -179.375382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.375382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.528411 (E_RNA) where: Base-Base interactions energy: -108.244 where: short stacking energy: -37.582 Base-Backbone interact. energy: -1.294 local terms energy: -72.990052 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -10.755 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -133.181398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.181398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.544512 (E_RNA) where: Base-Base interactions energy: -98.906 where: short stacking energy: -35.769 Base-Backbone interact. energy: 0.889 local terms energy: -40.670269 where: bonds (distance) C4'-P energy: -9.994 bonds (distance) P-C4' energy: -8.063 flat angles C4'-P-C4' energy: -10.501 flat angles P-C4'-P energy: -7.227 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 5.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -133.784032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.784032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.460863 (E_RNA) where: Base-Base interactions energy: -92.095 where: short stacking energy: -32.656 Base-Backbone interact. energy: -0.533 local terms energy: -44.832787 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -13.741 flat angles C4'-P-C4' energy: -3.994 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -9.042 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -246.039818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.039818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.068621 (E_RNA) where: Base-Base interactions energy: -164.517 where: short stacking energy: -76.305 Base-Backbone interact. energy: -0.149 local terms energy: -81.697294 where: bonds (distance) C4'-P energy: -13.057 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -13.051 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -230.329253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.329253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.410518 (E_RNA) where: Base-Base interactions energy: -155.217 where: short stacking energy: -67.122 Base-Backbone interact. energy: 0.137 local terms energy: -75.785261 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -12.752 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -20.308 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -224.310747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.310747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.584167 (E_RNA) where: Base-Base interactions energy: -147.448 where: short stacking energy: -61.467 Base-Backbone interact. energy: 2.891 local terms energy: -80.464264 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -15.657 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -170.733264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.733264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.645858 (E_RNA) where: Base-Base interactions energy: -110.848 where: short stacking energy: -43.079 Base-Backbone interact. energy: 0.359 local terms energy: -63.156677 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -13.557 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -9.632 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -188.839247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.722241 (E_RNA) where: Base-Base interactions energy: -120.156 where: short stacking energy: -45.875 Base-Backbone interact. energy: -0.305 local terms energy: -69.415684 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -176.893018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.893018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.596612 (E_RNA) where: Base-Base interactions energy: -121.251 where: short stacking energy: -35.259 Base-Backbone interact. energy: -0.548 local terms energy: -56.018517 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -10.268 flat angles P-C4'-P energy: -5.678 tors. eta vs tors. theta energy: -11.982 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -150.142590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.142590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.172761 (E_RNA) where: Base-Base interactions energy: -98.743 where: short stacking energy: -32.991 Base-Backbone interact. energy: -0.445 local terms energy: -55.984241 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -1.483 Dist. restrs. and SS energy: 5.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -109.491096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.491096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.823674 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -24.003 Base-Backbone interact. energy: -1.580 local terms energy: -51.839532 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -7.436 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 10.333 (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: 348 Temperature: 0.900000 Total energy: -249.013667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.013667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.896782 (E_RNA) where: Base-Base interactions energy: -167.819 where: short stacking energy: -79.277 Base-Backbone interact. energy: -0.167 local terms energy: -82.856187 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -8.724 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -220.045493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.045493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.069997 (E_RNA) where: Base-Base interactions energy: -139.816 where: short stacking energy: -50.740 Base-Backbone interact. energy: -0.216 local terms energy: -80.038022 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -12.487 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: 8 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -209.927684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.927684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.050920 (E_RNA) where: Base-Base interactions energy: -139.523 where: short stacking energy: -53.029 Base-Backbone interact. energy: -0.314 local terms energy: -71.599878 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -13.265 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -176.813235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.813235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.314727 (E_RNA) where: Base-Base interactions energy: -115.010 where: short stacking energy: -44.943 Base-Backbone interact. energy: -0.540 local terms energy: -63.765109 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 2.501 (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: 6 ===================================== Write number: 348 Temperature: 1.157143 Total energy: -192.230209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.230209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.002334 (E_RNA) where: Base-Base interactions energy: -128.971 where: short stacking energy: -51.254 Base-Backbone interact. energy: -0.605 local terms energy: -63.426384 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -9.502 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -172.397640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.397640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.425308 (E_RNA) where: Base-Base interactions energy: -118.527 where: short stacking energy: -33.080 Base-Backbone interact. energy: 0.228 local terms energy: -55.125951 where: bonds (distance) C4'-P energy: -8.468 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -7.639 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 1.028 (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: 5 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -161.026906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.026906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.980273 (E_RNA) where: Base-Base interactions energy: -113.550 where: short stacking energy: -45.596 Base-Backbone interact. energy: 0.659 local terms energy: -49.090093 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -10.696 flat angles C4'-P-C4' energy: -10.691 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -100.120741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.120741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.935419 (E_RNA) where: Base-Base interactions energy: -51.457 where: short stacking energy: -28.334 Base-Backbone interact. energy: -0.217 local terms energy: -59.261195 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -9.326 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 10.815 (S_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: 349 Temperature: 0.900000 Total energy: -250.945367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.945367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.324161 (E_RNA) where: Base-Base interactions energy: -163.792 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.421 local terms energy: -87.110927 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -24.621 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -212.676400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.676400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.968662 (E_RNA) where: Base-Base interactions energy: -141.668 where: short stacking energy: -53.406 Base-Backbone interact. energy: -0.070 local terms energy: -71.958770 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -224.745223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.745223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.872799 (E_RNA) where: Base-Base interactions energy: -154.672 where: short stacking energy: -68.562 Base-Backbone interact. energy: 0.434 local terms energy: -70.634972 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -14.293 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -194.724797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.724797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.724797 (E_RNA) where: Base-Base interactions energy: -130.448 where: short stacking energy: -47.356 Base-Backbone interact. energy: -0.745 local terms energy: -64.843290 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -10.448 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -8.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -165.499605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.499605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.975231 (E_RNA) where: Base-Base interactions energy: -114.847 where: short stacking energy: -41.666 Base-Backbone interact. energy: -0.781 local terms energy: -51.347159 where: bonds (distance) C4'-P energy: -8.579 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -3.935 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -161.107111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.107111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.582811 (E_RNA) where: Base-Base interactions energy: -121.231 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.014 local terms energy: -42.769872 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -5.982 flat angles C4'-P-C4' energy: -6.896 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -152.374881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.374881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.082104 (E_RNA) where: Base-Base interactions energy: -102.239 where: short stacking energy: -36.846 Base-Backbone interact. energy: 0.823 local terms energy: -52.666200 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -10.456 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -0.994 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -90.782839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.782839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.766202 (E_RNA) where: Base-Base interactions energy: -62.649 where: short stacking energy: -26.550 Base-Backbone interact. energy: -0.766 local terms energy: -34.351311 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -10.768 flat angles C4'-P-C4' energy: -0.522 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -2.542 Dist. restrs. and SS energy: 6.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -219.487999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.487999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.892362 (E_RNA) where: Base-Base interactions energy: -143.741 where: short stacking energy: -62.261 Base-Backbone interact. energy: 0.481 local terms energy: -78.643956 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -240.593176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.593176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.082912 (E_RNA) where: Base-Base interactions energy: -161.463 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.263 local terms energy: -79.356283 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -21.208 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -203.568845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.568845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.955722 (E_RNA) where: Base-Base interactions energy: -138.620 where: short stacking energy: -48.086 Base-Backbone interact. energy: -0.873 local terms energy: -64.790379 where: bonds (distance) C4'-P energy: -11.201 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -217.670081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.670081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.068264 (E_RNA) where: Base-Base interactions energy: -152.685 where: short stacking energy: -70.113 Base-Backbone interact. energy: -0.665 local terms energy: -64.717923 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -160.489640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.489640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.957755 (E_RNA) where: Base-Base interactions energy: -112.891 where: short stacking energy: -41.415 Base-Backbone interact. energy: -0.887 local terms energy: -49.855284 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -7.684 flat angles P-C4'-P energy: -9.121 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 2.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -163.708039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.708039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.229961 (E_RNA) where: Base-Base interactions energy: -109.796 where: short stacking energy: -35.572 Base-Backbone interact. energy: -0.697 local terms energy: -54.737733 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -11.517 flat angles C4'-P-C4' energy: -11.240 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -7.839 Dist. restrs. and SS energy: 1.522 (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: 5 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -157.497075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.497075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.568539 (E_RNA) where: Base-Base interactions energy: -102.030 where: short stacking energy: -30.894 Base-Backbone interact. energy: -1.087 local terms energy: -58.450775 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 4.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -93.891773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.891773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.200077 (E_RNA) where: Base-Base interactions energy: -46.114 where: short stacking energy: -22.546 Base-Backbone interact. energy: -1.007 local terms energy: -56.079454 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.160 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -5.559 tors. eta vs tors. theta energy: -8.219 Dist. restrs. and SS energy: 9.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -226.143393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.143393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.284464 (E_RNA) where: Base-Base interactions energy: -139.376 where: short stacking energy: -63.345 Base-Backbone interact. energy: 0.695 local terms energy: -87.603609 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -17.769 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: 3 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -218.989463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.989463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.108519 (E_RNA) where: Base-Base interactions energy: -143.505 where: short stacking energy: -50.872 Base-Backbone interact. energy: -0.046 local terms energy: -75.557516 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -11.325 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: 351 Temperature: 1.028571 Total energy: -201.035395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.035395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.463718 (E_RNA) where: Base-Base interactions energy: -132.717 where: short stacking energy: -53.770 Base-Backbone interact. energy: -0.475 local terms energy: -70.984609 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -11.840 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.713 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -165.026077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.026077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.211409 (E_RNA) where: Base-Base interactions energy: -110.082 where: short stacking energy: -31.942 Base-Backbone interact. energy: -1.089 local terms energy: -54.041094 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -8.106 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -5.659 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: 8 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -191.612053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.612053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.171262 (E_RNA) where: Base-Base interactions energy: -132.926 where: short stacking energy: -52.075 Base-Backbone interact. energy: -0.664 local terms energy: -58.581953 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -156.287595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.287595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.201381 (E_RNA) where: Base-Base interactions energy: -104.073 where: short stacking energy: -36.034 Base-Backbone interact. energy: 0.318 local terms energy: -57.446026 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -8.783 tors. eta vs tors. theta energy: -5.947 Dist. restrs. and SS energy: 4.914 (S_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: 351 Temperature: 1.285714 Total energy: -181.072746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.072746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.208160 (E_RNA) where: Base-Base interactions energy: -116.210 where: short stacking energy: -40.833 Base-Backbone interact. energy: -1.018 local terms energy: -66.500636 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -103.314680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.314680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.734430 (E_RNA) where: Base-Base interactions energy: -51.300 where: short stacking energy: -17.488 Base-Backbone interact. energy: -0.778 local terms energy: -59.655867 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 8.420 (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: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -230.698484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.698484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.761431 (E_RNA) where: Base-Base interactions energy: -151.469 where: short stacking energy: -56.578 Base-Backbone interact. energy: -0.436 local terms energy: -78.859690 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -226.940092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.940092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.101905 (E_RNA) where: Base-Base interactions energy: -147.039 where: short stacking energy: -62.539 Base-Backbone interact. energy: -0.063 local terms energy: -79.999363 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -16.158 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: 6 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -207.926806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.926806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.253330 (E_RNA) where: Base-Base interactions energy: -130.668 where: short stacking energy: -43.065 Base-Backbone interact. energy: -0.399 local terms energy: -77.660769 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -166.871458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.871458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.240958 (E_RNA) where: Base-Base interactions energy: -107.486 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.975 local terms energy: -59.859837 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -7.191 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -200.363826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.363826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.794510 (E_RNA) where: Base-Base interactions energy: -129.602 where: short stacking energy: -53.391 Base-Backbone interact. energy: -0.646 local terms energy: -70.546990 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -9.796 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -151.465373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.465373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.319504 (E_RNA) where: Base-Base interactions energy: -101.756 where: short stacking energy: -40.285 Base-Backbone interact. energy: -1.343 local terms energy: -56.220469 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -10.367 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -11.835 Dist. restrs. and SS energy: 7.854 (S_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: 352 Temperature: 1.285714 Total energy: -161.247623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.247623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.530932 (E_RNA) where: Base-Base interactions energy: -111.982 where: short stacking energy: -39.458 Base-Backbone interact. energy: 0.285 local terms energy: -50.834173 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -2.699 tors. eta vs tors. theta energy: -8.813 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -89.880220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.880220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.212902 (E_RNA) where: Base-Base interactions energy: -60.639 where: short stacking energy: -18.450 Base-Backbone interact. energy: 1.028 local terms energy: -40.602026 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -8.957 flat angles P-C4'-P energy: 0.375 tors. eta vs tors. theta energy: 1.925 Dist. restrs. and SS energy: 10.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -237.677481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.677481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.779927 (E_RNA) where: Base-Base interactions energy: -155.321 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.457 local terms energy: -82.002083 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -16.773 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: 6 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -216.551248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.551248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.916615 (E_RNA) where: Base-Base interactions energy: -145.645 where: short stacking energy: -58.896 Base-Backbone interact. energy: -0.450 local terms energy: -70.821654 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -18.499 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -220.056441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.056441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.211525 (E_RNA) where: Base-Base interactions energy: -140.072 where: short stacking energy: -55.440 Base-Backbone interact. energy: -0.370 local terms energy: -79.769974 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -16.649 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: 8 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -206.726031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.726031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.852631 (E_RNA) where: Base-Base interactions energy: -138.756 where: short stacking energy: -53.308 Base-Backbone interact. energy: -0.535 local terms energy: -67.561996 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -12.005 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: 7 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -164.827838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.827838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.353062 (E_RNA) where: Base-Base interactions energy: -103.464 where: short stacking energy: -32.575 Base-Backbone interact. energy: -0.514 local terms energy: -62.513981 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -12.610 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -4.301 Dist. restrs. and SS energy: 1.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -163.721513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.721513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.820274 (E_RNA) where: Base-Base interactions energy: -108.841 where: short stacking energy: -41.598 Base-Backbone interact. energy: -0.302 local terms energy: -58.677640 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -7.484 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -148.134029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.134029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.132350 (E_RNA) where: Base-Base interactions energy: -91.861 where: short stacking energy: -39.334 Base-Backbone interact. energy: -0.660 local terms energy: -59.611250 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -6.405 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -10.298 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -98.506707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.506707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.426201 (E_RNA) where: Base-Base interactions energy: -67.642 where: short stacking energy: -19.767 Base-Backbone interact. energy: -0.644 local terms energy: -34.139796 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -7.913 flat angles C4'-P-C4' energy: -11.694 flat angles P-C4'-P energy: -3.151 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 3.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -217.469018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.469018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.593327 (E_RNA) where: Base-Base interactions energy: -140.986 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.057 local terms energy: -77.107287 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -227.398085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.398085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475850 (E_RNA) where: Base-Base interactions energy: -152.191 where: short stacking energy: -65.404 Base-Backbone interact. energy: -0.392 local terms energy: -75.892971 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -17.647 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -217.750350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.750350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.878740 (E_RNA) where: Base-Base interactions energy: -145.260 where: short stacking energy: -61.716 Base-Backbone interact. energy: -0.454 local terms energy: -72.164773 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -15.467 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -219.235629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.235629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.673060 (E_RNA) where: Base-Base interactions energy: -145.269 where: short stacking energy: -61.697 Base-Backbone interact. energy: -1.069 local terms energy: -73.334815 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -17.927 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: 4 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -184.395653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.395653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.520183 (E_RNA) where: Base-Base interactions energy: -118.078 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.513 local terms energy: -65.929574 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -11.930 tors. eta vs tors. theta energy: -10.436 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: 7 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -157.222107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.222107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.261787 (E_RNA) where: Base-Base interactions energy: -100.532 where: short stacking energy: -39.608 Base-Backbone interact. energy: -0.670 local terms energy: -58.059832 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -12.552 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -7.461 Dist. restrs. and SS energy: 2.040 (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: 1 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -98.636696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.636696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.878173 (E_RNA) where: Base-Base interactions energy: -70.624 where: short stacking energy: -18.946 Base-Backbone interact. energy: 0.496 local terms energy: -35.750177 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -3.866 flat angles P-C4'-P energy: -2.956 tors. eta vs tors. theta energy: 3.676 Dist. restrs. and SS energy: 7.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -153.872421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.872421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.737443 (E_RNA) where: Base-Base interactions energy: -104.279 where: short stacking energy: -37.227 Base-Backbone interact. energy: 2.783 local terms energy: -54.241459 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -7.603 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -220.164630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.164630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.342004 (E_RNA) where: Base-Base interactions energy: -148.540 where: short stacking energy: -64.991 Base-Backbone interact. energy: -0.516 local terms energy: -71.286680 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -17.402 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -222.188921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.188921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.213254 (E_RNA) where: Base-Base interactions energy: -142.097 where: short stacking energy: -53.690 Base-Backbone interact. energy: -0.409 local terms energy: -80.056478 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -223.582801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.582801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.838403 (E_RNA) where: Base-Base interactions energy: -150.967 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.334 local terms energy: -72.536601 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -240.685767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.685767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.819730 (E_RNA) where: Base-Base interactions energy: -156.011 where: short stacking energy: -73.156 Base-Backbone interact. energy: -0.107 local terms energy: -84.702238 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -176.804029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.804029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.757971 (E_RNA) where: Base-Base interactions energy: -112.618 where: short stacking energy: -40.540 Base-Backbone interact. energy: -0.595 local terms energy: -69.707704 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -11.985 Dist. restrs. and SS energy: 5.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -108.551759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.551759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.322108 (E_RNA) where: Base-Base interactions energy: -71.537 where: short stacking energy: -14.197 Base-Backbone interact. energy: 1.556 local terms energy: -44.340860 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -14.207 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -4.252 tors. eta vs tors. theta energy: 1.735 Dist. restrs. and SS energy: 5.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -158.815621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.815621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.108255 (E_RNA) where: Base-Base interactions energy: -106.233 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.160 local terms energy: -53.715788 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -6.997 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -133.518804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.518804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.503452 (E_RNA) where: Base-Base interactions energy: -86.218 where: short stacking energy: -37.171 Base-Backbone interact. energy: -0.380 local terms energy: -51.905482 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -5.620 flat angles P-C4'-P energy: -7.729 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 4.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -223.733843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.733843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.039469 (E_RNA) where: Base-Base interactions energy: -150.106 where: short stacking energy: -68.466 Base-Backbone interact. energy: 0.306 local terms energy: -74.239751 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -14.937 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: 2, replica: 6 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -215.214272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.214272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.406748 (E_RNA) where: Base-Base interactions energy: -139.601 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.561 local terms energy: -75.245453 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -16.883 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: 3 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -234.465024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.465024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.115177 (E_RNA) where: Base-Base interactions energy: -155.666 where: short stacking energy: -69.818 Base-Backbone interact. energy: -0.222 local terms energy: -82.396942 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.170 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -218.846341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.846341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.005119 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -55.233 Base-Backbone interact. energy: -0.215 local terms energy: -79.505415 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -192.406565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.406565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.705700 (E_RNA) where: Base-Base interactions energy: -129.004 where: short stacking energy: -53.211 Base-Backbone interact. energy: -0.415 local terms energy: -63.286224 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -12.056 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -12.613 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: 1 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -136.198339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.198339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.181653 (E_RNA) where: Base-Base interactions energy: -96.529 where: short stacking energy: -23.892 Base-Backbone interact. energy: -1.384 local terms energy: -44.268364 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -11.880 flat angles P-C4'-P energy: -1.863 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 5.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -140.815959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.815959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.928852 (E_RNA) where: Base-Base interactions energy: -89.764 where: short stacking energy: -38.856 Base-Backbone interact. energy: -0.399 local terms energy: -54.765808 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -14.685 flat angles C4'-P-C4' energy: -8.278 flat angles P-C4'-P energy: -4.648 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 4.113 (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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -137.370576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.370576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.967036 (E_RNA) where: Base-Base interactions energy: -96.968 where: short stacking energy: -38.330 Base-Backbone interact. energy: 1.230 local terms energy: -46.229290 where: bonds (distance) C4'-P energy: -9.725 bonds (distance) P-C4' energy: -6.035 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -5.322 tors. eta vs tors. theta energy: -10.199 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -218.948712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.948712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.050109 (E_RNA) where: Base-Base interactions energy: -140.350 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.297 local terms energy: -78.403031 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -14.028 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: 3 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -239.445550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.445550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.459727 (E_RNA) where: Base-Base interactions energy: -161.729 where: short stacking energy: -77.270 Base-Backbone interact. energy: -0.116 local terms energy: -78.325522 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -16.623 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -196.669144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.669144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.858592 (E_RNA) where: Base-Base interactions energy: -136.484 where: short stacking energy: -50.589 Base-Backbone interact. energy: -0.555 local terms energy: -59.819988 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -1.211 tors. eta vs tors. theta energy: -17.773 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: 2 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -196.731312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.731312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.061226 (E_RNA) where: Base-Base interactions energy: -130.859 where: short stacking energy: -52.245 Base-Backbone interact. energy: -0.044 local terms energy: -67.679651 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -12.808 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -15.891 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -194.417987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.417987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.811271 (E_RNA) where: Base-Base interactions energy: -138.974 where: short stacking energy: -57.361 Base-Backbone interact. energy: -0.263 local terms energy: -55.574855 where: bonds (distance) C4'-P energy: -10.300 bonds (distance) P-C4' energy: -10.182 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -15.639 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -142.947568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.947568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.094536 (E_RNA) where: Base-Base interactions energy: -91.854 where: short stacking energy: -40.422 Base-Backbone interact. energy: -0.808 local terms energy: -54.933738 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -9.963 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 4.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -113.553008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.553008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.395668 (E_RNA) where: Base-Base interactions energy: -72.174 where: short stacking energy: -25.067 Base-Backbone interact. energy: 0.455 local terms energy: -52.676783 where: bonds (distance) C4'-P energy: -9.505 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -6.123 tors. eta vs tors. theta energy: -4.544 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -130.146104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.146104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.901302 (E_RNA) where: Base-Base interactions energy: -80.838 where: short stacking energy: -31.305 Base-Backbone interact. energy: -0.286 local terms energy: -55.957826 where: bonds (distance) C4'-P energy: -13.082 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -6.815 Dist. restrs. and SS energy: 6.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -235.732733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.732733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.988732 (E_RNA) where: Base-Base interactions energy: -157.032 where: short stacking energy: -68.756 Base-Backbone interact. energy: -0.250 local terms energy: -78.706277 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -17.250 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -215.715341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.715341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.244452 (E_RNA) where: Base-Base interactions energy: -145.662 where: short stacking energy: -54.602 Base-Backbone interact. energy: -0.749 local terms energy: -70.214032 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -10.930 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -217.781185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.781185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.945255 (E_RNA) where: Base-Base interactions energy: -143.768 where: short stacking energy: -68.300 Base-Backbone interact. energy: -0.041 local terms energy: -74.524709 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -17.089 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -197.586652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.586652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.932124 (E_RNA) where: Base-Base interactions energy: -131.420 where: short stacking energy: -42.370 Base-Backbone interact. energy: -0.274 local terms energy: -66.680211 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -14.263 flat angles C4'-P-C4' energy: -11.692 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -15.498 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -200.296887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.296887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.542313 (E_RNA) where: Base-Base interactions energy: -130.013 where: short stacking energy: -54.613 Base-Backbone interact. energy: -0.476 local terms energy: -70.053475 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -9.890 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -15.169 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: 5 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -132.482912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.482912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.496796 (E_RNA) where: Base-Base interactions energy: -80.832 where: short stacking energy: -28.213 Base-Backbone interact. energy: -0.767 local terms energy: -57.897552 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 7.014 (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: 7 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -144.326569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.326569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.783869 (E_RNA) where: Base-Base interactions energy: -96.524 where: short stacking energy: -36.395 Base-Backbone interact. energy: -0.627 local terms energy: -52.619103 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -8.259 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -97.817121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.817121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.505644 (E_RNA) where: Base-Base interactions energy: -66.205 where: short stacking energy: -14.140 Base-Backbone interact. energy: -0.926 local terms energy: -40.375348 where: bonds (distance) C4'-P energy: -8.625 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -7.563 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 9.689 (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: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -241.865568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.865568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.755027 (E_RNA) where: Base-Base interactions energy: -157.917 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.235 local terms energy: -84.603371 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -19.086 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -208.691237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.691237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.268332 (E_RNA) where: Base-Base interactions energy: -140.691 where: short stacking energy: -59.314 Base-Backbone interact. energy: 1.169 local terms energy: -69.801089 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -206.487989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.487989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.171076 (E_RNA) where: Base-Base interactions energy: -137.148 where: short stacking energy: -52.722 Base-Backbone interact. energy: -0.615 local terms energy: -70.457138 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -11.909 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -201.587926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.587926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.848880 (E_RNA) where: Base-Base interactions energy: -131.277 where: short stacking energy: -47.815 Base-Backbone interact. energy: -0.204 local terms energy: -70.599836 where: bonds (distance) C4'-P energy: -14.398 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.157143 Total energy: -188.658089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.658089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.782328 (E_RNA) where: Base-Base interactions energy: -119.861 where: short stacking energy: -47.261 Base-Backbone interact. energy: -0.453 local terms energy: -69.468399 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -10.039 tors. eta vs tors. theta energy: -12.038 Dist. restrs. and SS energy: 1.124 (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: 359 Temperature: 1.221429 Total energy: -136.822200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.822200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.964244 (E_RNA) where: Base-Base interactions energy: -91.014 where: short stacking energy: -28.872 Base-Backbone interact. energy: -0.602 local terms energy: -51.144336 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -7.153 tors. eta vs tors. theta energy: -4.238 Dist. restrs. and SS energy: 5.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -107.649258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.649258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.625235 (E_RNA) where: Base-Base interactions energy: -73.209 where: short stacking energy: -23.677 Base-Backbone interact. energy: -0.653 local terms energy: -39.763109 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -12.119 flat angles C4'-P-C4' energy: -7.790 flat angles P-C4'-P energy: -5.400 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -117.476500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.476500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.898263 (E_RNA) where: Base-Base interactions energy: -69.881 where: short stacking energy: -21.635 Base-Backbone interact. energy: 0.381 local terms energy: -58.532812 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -8.904 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -8.383 Dist. restrs. and SS energy: 7.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.135 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -238.966680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.966680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.327243 (E_RNA) where: Base-Base interactions energy: -158.302 where: short stacking energy: -74.753 Base-Backbone interact. energy: -0.389 local terms energy: -83.931517 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.295 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -203.950232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.950232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.002529 (E_RNA) where: Base-Base interactions energy: -137.169 where: short stacking energy: -47.655 Base-Backbone interact. energy: -0.120 local terms energy: -67.654970 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -203.898998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.898998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.014163 (E_RNA) where: Base-Base interactions energy: -136.905 where: short stacking energy: -50.784 Base-Backbone interact. energy: 0.293 local terms energy: -67.556580 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -14.775 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -13.534 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -205.949421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.949421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.253368 (E_RNA) where: Base-Base interactions energy: -142.871 where: short stacking energy: -52.009 Base-Backbone interact. energy: -0.687 local terms energy: -62.695407 where: bonds (distance) C4'-P energy: -12.198 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -11.772 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -11.818 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -175.259703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.259703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.840984 (E_RNA) where: Base-Base interactions energy: -117.886 where: short stacking energy: -48.771 Base-Backbone interact. energy: -0.414 local terms energy: -57.541082 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -157.335615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.335615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.746145 (E_RNA) where: Base-Base interactions energy: -100.564 where: short stacking energy: -41.285 Base-Backbone interact. energy: -0.711 local terms energy: -62.432629 where: bonds (distance) C4'-P energy: -11.865 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -7.758 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 4.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.962 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -125.599190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.599190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.029122 (E_RNA) where: Base-Base interactions energy: -83.047 where: short stacking energy: -29.331 Base-Backbone interact. energy: 0.301 local terms energy: -52.283876 where: bonds (distance) C4'-P energy: -9.374 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -3.410 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 9.430 (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: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -118.567919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.567919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.678587 (E_RNA) where: Base-Base interactions energy: -72.430 where: short stacking energy: -25.706 Base-Backbone interact. energy: 0.618 local terms energy: -53.866699 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -239.693308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.693308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.824955 (E_RNA) where: Base-Base interactions energy: -158.971 where: short stacking energy: -71.067 Base-Backbone interact. energy: -0.073 local terms energy: -83.497949 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -203.863302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.863302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.049632 (E_RNA) where: Base-Base interactions energy: -129.424 where: short stacking energy: -48.848 Base-Backbone interact. energy: -0.761 local terms energy: -73.980591 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -13.600 tors. eta vs tors. theta energy: -11.988 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -209.730740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.730740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.903085 (E_RNA) where: Base-Base interactions energy: -138.007 where: short stacking energy: -59.717 Base-Backbone interact. energy: -0.169 local terms energy: -72.292936 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -16.181 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -198.791426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.791426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.122516 (E_RNA) where: Base-Base interactions energy: -138.782 where: short stacking energy: -54.378 Base-Backbone interact. energy: -0.937 local terms energy: -59.403622 where: bonds (distance) C4'-P energy: -8.593 bonds (distance) P-C4' energy: -13.022 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -13.515 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: 4 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -188.121057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.121057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.060256 (E_RNA) where: Base-Base interactions energy: -124.851 where: short stacking energy: -50.450 Base-Backbone interact. energy: 1.128 local terms energy: -65.337282 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -8.364 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -140.969424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.969424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.497916 (E_RNA) where: Base-Base interactions energy: -83.642 where: short stacking energy: -31.929 Base-Backbone interact. energy: 0.023 local terms energy: -63.564319 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -7.803 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -131.478159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.478159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.042594 (E_RNA) where: Base-Base interactions energy: -81.206 where: short stacking energy: -19.525 Base-Backbone interact. energy: -0.283 local terms energy: -56.553718 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.672 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 6.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -110.699064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.699064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.136040 (E_RNA) where: Base-Base interactions energy: -72.592 where: short stacking energy: -21.590 Base-Backbone interact. energy: -0.541 local terms energy: -46.003172 where: bonds (distance) C4'-P energy: -9.313 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -11.071 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 8.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -234.288825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.288825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.333820 (E_RNA) where: Base-Base interactions energy: -151.946 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.125 local terms energy: -82.445321 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -208.809099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.809099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.415307 (E_RNA) where: Base-Base interactions energy: -133.177 where: short stacking energy: -52.193 Base-Backbone interact. energy: 0.193 local terms energy: -77.934899 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -13.416 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -207.497148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.497148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.714229 (E_RNA) where: Base-Base interactions energy: -140.828 where: short stacking energy: -56.806 Base-Backbone interact. energy: 0.750 local terms energy: -67.636265 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -10.399 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -207.497524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.497524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.902726 (E_RNA) where: Base-Base interactions energy: -137.615 where: short stacking energy: -55.387 Base-Backbone interact. energy: -0.084 local terms energy: -70.204366 where: bonds (distance) C4'-P energy: -8.986 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -10.358 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -133.484944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.484944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.539684 (E_RNA) where: Base-Base interactions energy: -74.072 where: short stacking energy: -35.783 Base-Backbone interact. energy: -0.278 local terms energy: -67.587492 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -13.078 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 8.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -180.587125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.587125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.188071 (E_RNA) where: Base-Base interactions energy: -118.829 where: short stacking energy: -41.884 Base-Backbone interact. energy: -0.571 local terms energy: -61.787998 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -11.870 flat angles P-C4'-P energy: -8.361 tors. eta vs tors. theta energy: -7.235 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -112.713104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.713104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.118200 (E_RNA) where: Base-Base interactions energy: -81.380 where: short stacking energy: -27.125 Base-Backbone interact. energy: -0.888 local terms energy: -44.435077 where: bonds (distance) C4'-P energy: -12.623 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -7.882 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -0.599 Dist. restrs. and SS energy: 12.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -95.931440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.931440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.315176 (E_RNA) where: Base-Base interactions energy: -56.431 where: short stacking energy: -28.785 Base-Backbone interact. energy: -0.463 local terms energy: -58.421129 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 19.384 (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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -230.977033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.977033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.986853 (E_RNA) where: Base-Base interactions energy: -150.324 where: short stacking energy: -61.267 Base-Backbone interact. energy: 0.132 local terms energy: -82.620541 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -17.030 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -223.797171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.797171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.275684 (E_RNA) where: Base-Base interactions energy: -147.973 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.694 local terms energy: -75.609114 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -13.080 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: 3, replica: 6 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -210.249150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.249150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.728487 (E_RNA) where: Base-Base interactions energy: -133.366 where: short stacking energy: -51.704 Base-Backbone interact. energy: -0.616 local terms energy: -77.152426 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -15.622 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -212.871618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.871618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.081735 (E_RNA) where: Base-Base interactions energy: -140.396 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.030 local terms energy: -72.986955 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -118.913799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.913799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.477743 (E_RNA) where: Base-Base interactions energy: -68.383 where: short stacking energy: -23.237 Base-Backbone interact. energy: -0.512 local terms energy: -60.582939 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 10.564 (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: 363 Temperature: 1.221429 Total energy: -178.951107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.951107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.773614 (E_RNA) where: Base-Base interactions energy: -118.626 where: short stacking energy: -39.670 Base-Backbone interact. energy: -0.657 local terms energy: -60.785374 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -7.961 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -96.076985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.076985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.438450 (E_RNA) where: Base-Base interactions energy: -62.046 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.875 local terms energy: -48.056669 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -18.323 flat angles P-C4'-P energy: 0.967 tors. eta vs tors. theta energy: -3.805 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -120.277095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.277095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.333734 (E_RNA) where: Base-Base interactions energy: -89.488 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.504 local terms energy: -35.241676 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -7.322 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: 1.678 tors. eta vs tors. theta energy: -5.368 Dist. restrs. and SS energy: 4.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -228.610037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.610037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.748270 (E_RNA) where: Base-Base interactions energy: -156.815 where: short stacking energy: -70.526 Base-Backbone interact. energy: -0.869 local terms energy: -71.064561 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -15.405 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -12.854 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: 364 Temperature: 0.964286 Total energy: -226.982951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.982951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.286622 (E_RNA) where: Base-Base interactions energy: -148.052 where: short stacking energy: -52.563 Base-Backbone interact. energy: -0.211 local terms energy: -79.023839 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -12.918 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -14.924 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -208.085081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.085081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.546138 (E_RNA) where: Base-Base interactions energy: -139.642 where: short stacking energy: -59.520 Base-Backbone interact. energy: -0.022 local terms energy: -69.336601 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -9.285 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -216.418609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.418609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.629480 (E_RNA) where: Base-Base interactions energy: -144.842 where: short stacking energy: -59.446 Base-Backbone interact. energy: -0.389 local terms energy: -71.398401 where: bonds (distance) C4'-P energy: -13.497 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -12.668 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: 4 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -179.867477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.867477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.301602 (E_RNA) where: Base-Base interactions energy: -113.550 where: short stacking energy: -44.434 Base-Backbone interact. energy: -0.613 local terms energy: -68.138861 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -114.813528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.813528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.854933 (E_RNA) where: Base-Base interactions energy: -72.228 where: short stacking energy: -24.393 Base-Backbone interact. energy: -0.306 local terms energy: -53.321005 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -11.774 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -6.005 Dist. restrs. and SS energy: 11.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -123.036429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.036429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.724894 (E_RNA) where: Base-Base interactions energy: -82.546 where: short stacking energy: -25.952 Base-Backbone interact. energy: -0.571 local terms energy: -46.771684 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -11.835 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.165 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -115.942524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.942524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.066681 (E_RNA) where: Base-Base interactions energy: -71.082 where: short stacking energy: -29.457 Base-Backbone interact. energy: -1.264 local terms energy: -57.731105 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -4.092 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 10.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -221.115286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.115286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.264890 (E_RNA) where: Base-Base interactions energy: -147.104 where: short stacking energy: -61.307 Base-Backbone interact. energy: 2.105 local terms energy: -76.265251 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -226.524234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.524234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.740993 (E_RNA) where: Base-Base interactions energy: -145.739 where: short stacking energy: -59.324 Base-Backbone interact. energy: -0.072 local terms energy: -81.698813 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -204.984888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.984888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.333723 (E_RNA) where: Base-Base interactions energy: -137.308 where: short stacking energy: -57.204 Base-Backbone interact. energy: 2.266 local terms energy: -70.860588 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -15.328 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -198.662611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.662611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.088995 (E_RNA) where: Base-Base interactions energy: -126.717 where: short stacking energy: -51.137 Base-Backbone interact. energy: -0.965 local terms energy: -72.536567 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -192.082263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.082263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.426213 (E_RNA) where: Base-Base interactions energy: -132.963 where: short stacking energy: -49.551 Base-Backbone interact. energy: -0.668 local terms energy: -63.117649 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.323 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -124.712351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.712351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.044834 (E_RNA) where: Base-Base interactions energy: -75.810 where: short stacking energy: -18.243 Base-Backbone interact. energy: -0.513 local terms energy: -59.154712 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -9.054 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -3.362 Dist. restrs. and SS energy: 10.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.285714 Total energy: -68.058240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.058240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.264618 (E_RNA) where: Base-Base interactions energy: -38.712 where: short stacking energy: -9.347 Base-Backbone interact. energy: 0.251 local terms energy: -44.200751 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -2.009 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: 0.522 Dist. restrs. and SS energy: 13.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -123.267972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.267972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.761407 (E_RNA) where: Base-Base interactions energy: -84.857 where: short stacking energy: -28.292 Base-Backbone interact. energy: -1.056 local terms energy: -46.676087 where: bonds (distance) C4'-P energy: -9.569 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: 0.150 tors. eta vs tors. theta energy: -9.002 Dist. restrs. and SS energy: 8.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -229.185710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.185710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.364579 (E_RNA) where: Base-Base interactions energy: -154.210 where: short stacking energy: -64.977 Base-Backbone interact. energy: -0.105 local terms energy: -76.725059 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -220.793027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.793027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.836274 (E_RNA) where: Base-Base interactions energy: -142.997 where: short stacking energy: -52.559 Base-Backbone interact. energy: -0.531 local terms energy: -77.308327 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -13.743 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -210.924500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.924500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.362378 (E_RNA) where: Base-Base interactions energy: -141.011 where: short stacking energy: -57.001 Base-Backbone interact. energy: -0.243 local terms energy: -70.108050 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -12.481 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: 4 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -189.937589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.937589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.080611 (E_RNA) where: Base-Base interactions energy: -118.845 where: short stacking energy: -40.659 Base-Backbone interact. energy: -0.724 local terms energy: -70.511664 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -10.340 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: 6 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -185.495800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.495800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.980089 (E_RNA) where: Base-Base interactions energy: -137.604 where: short stacking energy: -50.789 Base-Backbone interact. energy: -0.633 local terms energy: -50.802271 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -8.078 flat angles C4'-P-C4' energy: -11.662 flat angles P-C4'-P energy: -3.863 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.059 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -123.662697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.662697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.325531 (E_RNA) where: Base-Base interactions energy: -77.343 where: short stacking energy: -13.871 Base-Backbone interact. energy: -0.537 local terms energy: -52.445985 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: 0.961 Dist. restrs. and SS energy: 6.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -121.963361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.963361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.447347 (E_RNA) where: Base-Base interactions energy: -88.301 where: short stacking energy: -31.846 Base-Backbone interact. energy: -0.589 local terms energy: -46.556993 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -3.425 tors. eta vs tors. theta energy: -2.635 Dist. restrs. and SS energy: 13.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -62.417870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.417870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.130484 (E_RNA) where: Base-Base interactions energy: -30.124 where: short stacking energy: -15.010 Base-Backbone interact. energy: -0.343 local terms energy: -44.101934 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -5.579 tors. eta vs tors. theta energy: 6.472 Dist. restrs. and SS energy: 11.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -231.331659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.331659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.562667 (E_RNA) where: Base-Base interactions energy: -151.436 where: short stacking energy: -61.440 Base-Backbone interact. energy: -0.218 local terms energy: -80.319277 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -13.659 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -224.914403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.914403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.017980 (E_RNA) where: Base-Base interactions energy: -148.390 where: short stacking energy: -64.710 Base-Backbone interact. energy: -0.318 local terms energy: -76.309744 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -18.526 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: 8 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -214.586982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.586982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.169048 (E_RNA) where: Base-Base interactions energy: -138.771 where: short stacking energy: -56.977 Base-Backbone interact. energy: -0.643 local terms energy: -75.754802 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -18.239 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -15.920 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -196.058690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.058690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.076970 (E_RNA) where: Base-Base interactions energy: -113.944 where: short stacking energy: -42.736 Base-Backbone interact. energy: -0.429 local terms energy: -82.703706 where: bonds (distance) C4'-P energy: -18.677 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -189.205336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.205336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.657714 (E_RNA) where: Base-Base interactions energy: -124.586 where: short stacking energy: -50.137 Base-Backbone interact. energy: -0.655 local terms energy: -67.236053 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -10.311 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.819 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -130.830977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.830977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.002929 (E_RNA) where: Base-Base interactions energy: -92.023 where: short stacking energy: -30.274 Base-Backbone interact. energy: 0.133 local terms energy: -43.112201 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -7.751 flat angles C4'-P-C4' energy: -6.947 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 4.172 (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: 1 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -109.897296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.897296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.666386 (E_RNA) where: Base-Base interactions energy: -70.093 where: short stacking energy: -22.956 Base-Backbone interact. energy: -0.348 local terms energy: -53.224723 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 13.769 (S_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: 367 Temperature: 1.350000 Total energy: -92.116504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.116504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.592945 (E_RNA) where: Base-Base interactions energy: -60.927 where: short stacking energy: -15.495 Base-Backbone interact. energy: -0.056 local terms energy: -36.594763 where: bonds (distance) C4'-P energy: -13.484 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -9.454 flat angles P-C4'-P energy: -0.726 tors. eta vs tors. theta energy: -1.422 Dist. restrs. and SS energy: 4.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -228.503426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.503426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.595175 (E_RNA) where: Base-Base interactions energy: -150.743 where: short stacking energy: -65.231 Base-Backbone interact. energy: -0.133 local terms energy: -77.719299 where: bonds (distance) C4'-P energy: -10.206 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -11.005 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -224.154612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.154612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.316054 (E_RNA) where: Base-Base interactions energy: -140.493 where: short stacking energy: -62.986 Base-Backbone interact. energy: -0.175 local terms energy: -87.750422 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -214.213396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.213396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.738613 (E_RNA) where: Base-Base interactions energy: -139.335 where: short stacking energy: -60.047 Base-Backbone interact. energy: -0.744 local terms energy: -75.627280 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -16.175 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -193.450612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.450612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.193717 (E_RNA) where: Base-Base interactions energy: -124.417 where: short stacking energy: -46.537 Base-Backbone interact. energy: -1.286 local terms energy: -69.490540 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -6.343 tors. eta vs tors. theta energy: -13.297 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -194.818774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.818774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.163696 (E_RNA) where: Base-Base interactions energy: -127.374 where: short stacking energy: -49.724 Base-Backbone interact. energy: -0.409 local terms energy: -67.590400 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -11.771 tors. eta vs tors. theta energy: -11.826 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -138.340908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.340908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.942370 (E_RNA) where: Base-Base interactions energy: -94.148 where: short stacking energy: -29.167 Base-Backbone interact. energy: -0.405 local terms energy: -48.618133 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -7.635 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -132.346204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.346204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.355814 (E_RNA) where: Base-Base interactions energy: -90.367 where: short stacking energy: -35.199 Base-Backbone interact. energy: 0.279 local terms energy: -51.352980 where: bonds (distance) C4'-P energy: -14.158 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -0.410 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -9.260 Dist. restrs. and SS energy: 9.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -99.888930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.888930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.214185 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -18.849 Base-Backbone interact. energy: 2.752 local terms energy: -46.412605 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -11.809 flat angles P-C4'-P energy: -5.936 tors. eta vs tors. theta energy: 1.319 Dist. restrs. and SS energy: 9.325 (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: 369 Temperature: 0.900000 Total energy: -235.393480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.393480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.617171 (E_RNA) where: Base-Base interactions energy: -152.556 where: short stacking energy: -65.243 Base-Backbone interact. energy: -0.243 local terms energy: -82.818631 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -230.980282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.980282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.298833 (E_RNA) where: Base-Base interactions energy: -148.673 where: short stacking energy: -69.386 Base-Backbone interact. energy: -0.189 local terms energy: -83.671037 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -224.259627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.259627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.454562 (E_RNA) where: Base-Base interactions energy: -151.070 where: short stacking energy: -61.998 Base-Backbone interact. energy: -0.732 local terms energy: -72.652677 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -17.936 flat angles P-C4'-P energy: -5.059 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -194.125894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.125894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.803572 (E_RNA) where: Base-Base interactions energy: -123.560 where: short stacking energy: -48.219 Base-Backbone interact. energy: 0.680 local terms energy: -72.924423 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -12.267 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. 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: 1.157143 Total energy: -175.724904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.724904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.322487 (E_RNA) where: Base-Base interactions energy: -112.794 where: short stacking energy: -49.762 Base-Backbone interact. energy: -0.787 local terms energy: -64.741383 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -11.867 Dist. restrs. and SS energy: 2.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -140.152649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.152649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.716606 (E_RNA) where: Base-Base interactions energy: -93.882 where: short stacking energy: -31.451 Base-Backbone interact. energy: -0.277 local terms energy: -50.558215 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -14.567 flat angles C4'-P-C4' energy: -10.952 flat angles P-C4'-P energy: -5.166 tors. eta vs tors. theta energy: -9.032 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -144.730565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.730565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.665303 (E_RNA) where: Base-Base interactions energy: -96.450 where: short stacking energy: -29.979 Base-Backbone interact. energy: -1.059 local terms energy: -53.156378 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -6.344 flat angles P-C4'-P energy: -5.472 tors. eta vs tors. theta energy: -8.671 Dist. restrs. and SS energy: 5.935 (S_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: 369 Temperature: 1.350000 Total energy: -123.863028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.863028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.110291 (E_RNA) where: Base-Base interactions energy: -80.908 where: short stacking energy: -23.603 Base-Backbone interact. energy: 1.150 local terms energy: -46.352802 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -6.104 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 2.247 (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: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -231.208718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.208718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.726300 (E_RNA) where: Base-Base interactions energy: -147.041 where: short stacking energy: -65.043 Base-Backbone interact. energy: -0.177 local terms energy: -85.601135 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -227.273693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.273693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.785113 (E_RNA) where: Base-Base interactions energy: -148.535 where: short stacking energy: -64.749 Base-Backbone interact. energy: -0.107 local terms energy: -79.143189 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -17.723 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -213.568010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.568010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.770920 (E_RNA) where: Base-Base interactions energy: -139.169 where: short stacking energy: -53.229 Base-Backbone interact. energy: -0.652 local terms energy: -73.949252 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -15.967 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: 6 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -200.272516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.272516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.323244 (E_RNA) where: Base-Base interactions energy: -137.609 where: short stacking energy: -54.100 Base-Backbone interact. energy: 2.166 local terms energy: -64.879777 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -10.262 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -10.867 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: 370 Temperature: 1.157143 Total energy: -180.849830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.849830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.870373 (E_RNA) where: Base-Base interactions energy: -115.827 where: short stacking energy: -45.891 Base-Backbone interact. energy: -0.543 local terms energy: -69.500998 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -16.706 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 5.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -141.344294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.344294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.741994 (E_RNA) where: Base-Base interactions energy: -84.399 where: short stacking energy: -29.968 Base-Backbone interact. energy: -0.411 local terms energy: -61.931761 where: bonds (distance) C4'-P energy: -16.790 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -4.391 Dist. restrs. and SS energy: 5.398 (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: 1 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -135.823931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.823931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.259435 (E_RNA) where: Base-Base interactions energy: -93.253 where: short stacking energy: -27.648 Base-Backbone interact. energy: 0.216 local terms energy: -48.222359 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -7.726 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -2.694 Dist. restrs. and SS energy: 5.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -90.193488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.193488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.123603 (E_RNA) where: Base-Base interactions energy: -60.491 where: short stacking energy: -22.174 Base-Backbone interact. energy: -0.237 local terms energy: -36.396459 where: bonds (distance) C4'-P energy: -7.174 bonds (distance) P-C4' energy: -13.439 flat angles C4'-P-C4' energy: -8.801 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -0.977 Dist. restrs. and SS energy: 6.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -221.885296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.885296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.871465 (E_RNA) where: Base-Base interactions energy: -137.069 where: short stacking energy: -61.366 Base-Backbone interact. energy: -0.326 local terms energy: -86.476508 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 1.986 (S_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: 371 Temperature: 0.964286 Total energy: -221.217038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.217038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.414717 (E_RNA) where: Base-Base interactions energy: -145.336 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.121 local terms energy: -75.958434 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -21.692 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: 371 Temperature: 1.028571 Total energy: -209.784742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.784742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.090423 (E_RNA) where: Base-Base interactions energy: -130.967 where: short stacking energy: -50.154 Base-Backbone interact. energy: -0.870 local terms energy: -78.254211 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -13.282 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: 4 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -193.211117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.211117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.134485 (E_RNA) where: Base-Base interactions energy: -120.882 where: short stacking energy: -49.984 Base-Backbone interact. energy: -1.255 local terms energy: -73.997234 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -200.103811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.103811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.876583 (E_RNA) where: Base-Base interactions energy: -124.928 where: short stacking energy: -46.504 Base-Backbone interact. energy: -0.452 local terms energy: -76.496933 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -141.034226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.034226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.109465 (E_RNA) where: Base-Base interactions energy: -92.671 where: short stacking energy: -29.600 Base-Backbone interact. energy: -0.562 local terms energy: -53.875989 where: bonds (distance) C4'-P energy: -12.098 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -3.960 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 6.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -117.832517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.832517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.566569 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -20.058 Base-Backbone interact. energy: -1.060 local terms energy: -51.603980 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: 1.247 Dist. restrs. and SS energy: 6.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -115.873149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.873149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.798290 (E_RNA) where: Base-Base interactions energy: -76.983 where: short stacking energy: -24.380 Base-Backbone interact. energy: -0.212 local terms energy: -43.603558 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -9.126 flat angles P-C4'-P energy: -5.394 tors. eta vs tors. theta energy: 4.960 Dist. restrs. and SS energy: 4.925 (S_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: 372 Temperature: 0.900000 Total energy: -242.952596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.952596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.169303 (E_RNA) where: Base-Base interactions energy: -160.302 where: short stacking energy: -70.167 Base-Backbone interact. energy: -0.187 local terms energy: -82.766695 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -230.375713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.375713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.809293 (E_RNA) where: Base-Base interactions energy: -149.360 where: short stacking energy: -62.996 Base-Backbone interact. energy: -0.031 local terms energy: -81.417792 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -21.077 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -202.675076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.675076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.185048 (E_RNA) where: Base-Base interactions energy: -139.829 where: short stacking energy: -57.173 Base-Backbone interact. energy: -0.374 local terms energy: -67.981610 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -7.133 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 5.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -204.465032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.465032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.319513 (E_RNA) where: Base-Base interactions energy: -139.805 where: short stacking energy: -57.247 Base-Backbone interact. energy: -0.747 local terms energy: -64.766828 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -11.543 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -143.202962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.202962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.043400 (E_RNA) where: Base-Base interactions energy: -90.858 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.573 local terms energy: -60.339796 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -7.894 Dist. restrs. and SS energy: 7.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -175.965921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.965921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.256857 (E_RNA) where: Base-Base interactions energy: -118.905 where: short stacking energy: -39.951 Base-Backbone interact. energy: -0.336 local terms energy: -57.641662 where: bonds (distance) C4'-P energy: -12.101 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -4.530 tors. eta vs tors. theta energy: -10.719 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -99.393880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.393880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.335940 (E_RNA) where: Base-Base interactions energy: -67.298 where: short stacking energy: -16.808 Base-Backbone interact. energy: -0.559 local terms energy: -37.479461 where: bonds (distance) C4'-P energy: -10.691 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -6.732 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 5.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -124.199448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.199448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.946383 (E_RNA) where: Base-Base interactions energy: -76.419 where: short stacking energy: -42.438 Base-Backbone interact. energy: -0.948 local terms energy: -54.522550 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -13.470 flat angles P-C4'-P energy: -3.967 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -247.885470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.885470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.256000 (E_RNA) where: Base-Base interactions energy: -159.491 where: short stacking energy: -71.700 Base-Backbone interact. energy: -0.315 local terms energy: -88.588061 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -239.378682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.378682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.725616 (E_RNA) where: Base-Base interactions energy: -157.111 where: short stacking energy: -70.792 Base-Backbone interact. energy: -0.011 local terms energy: -83.080869 where: bonds (distance) C4'-P energy: -15.339 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -21.946 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -189.153602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.153602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.949058 (E_RNA) where: Base-Base interactions energy: -131.439 where: short stacking energy: -52.258 Base-Backbone interact. energy: -0.741 local terms energy: -62.768185 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -9.089 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 5.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -202.274567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.274567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.596608 (E_RNA) where: Base-Base interactions energy: -126.579 where: short stacking energy: -48.780 Base-Backbone interact. energy: -0.685 local terms energy: -75.332859 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -13.679 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -143.017163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.017163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.163959 (E_RNA) where: Base-Base interactions energy: -84.993 where: short stacking energy: -22.273 Base-Backbone interact. energy: -0.633 local terms energy: -62.537498 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 5.147 (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: 6 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -177.596595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.596595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.456965 (E_RNA) where: Base-Base interactions energy: -118.605 where: short stacking energy: -43.455 Base-Backbone interact. energy: 2.164 local terms energy: -62.015712 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -8.951 tors. eta vs tors. theta energy: -9.310 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -104.774907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.774907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.117941 (E_RNA) where: Base-Base interactions energy: -60.842 where: short stacking energy: -24.799 Base-Backbone interact. energy: -0.348 local terms energy: -47.927169 where: bonds (distance) C4'-P energy: -10.000 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -10.759 flat angles P-C4'-P energy: -8.125 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 4.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -103.921526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.921526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.166735 (E_RNA) where: Base-Base interactions energy: -60.413 where: short stacking energy: -22.365 Base-Backbone interact. energy: -0.343 local terms energy: -51.410153 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -7.081 tors. eta vs tors. theta energy: -1.650 Dist. restrs. and SS energy: 8.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -250.060240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.060240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.162076 (E_RNA) where: Base-Base interactions energy: -163.865 where: short stacking energy: -74.605 Base-Backbone interact. energy: -0.046 local terms energy: -86.916407 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -243.974937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.974937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.997599 (E_RNA) where: Base-Base interactions energy: -162.631 where: short stacking energy: -69.460 Base-Backbone interact. energy: -0.347 local terms energy: -81.036527 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -8.854 tors. eta vs tors. theta energy: -21.781 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -214.684282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.684282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.824575 (E_RNA) where: Base-Base interactions energy: -147.120 where: short stacking energy: -61.381 Base-Backbone interact. energy: -0.455 local terms energy: -67.249072 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -6.889 tors. eta vs tors. theta energy: -16.026 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: 4 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -198.190208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.190208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.352114 (E_RNA) where: Base-Base interactions energy: -134.409 where: short stacking energy: -52.609 Base-Backbone interact. energy: -0.206 local terms energy: -68.737348 where: bonds (distance) C4'-P energy: -9.536 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -14.883 Dist. restrs. and SS energy: 5.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -183.257304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.257304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.615419 (E_RNA) where: Base-Base interactions energy: -131.966 where: short stacking energy: -54.790 Base-Backbone interact. energy: -0.364 local terms energy: -51.313584 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -8.348 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -116.553437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.553437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.866942 (E_RNA) where: Base-Base interactions energy: -60.047 where: short stacking energy: -24.501 Base-Backbone interact. energy: -0.787 local terms energy: -66.348672 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 9.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.285714 Total energy: -112.988125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.988125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.072271 (E_RNA) where: Base-Base interactions energy: -73.489 where: short stacking energy: -30.726 Base-Backbone interact. energy: 0.423 local terms energy: -49.006653 where: bonds (distance) C4'-P energy: -8.319 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 9.084 (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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -100.630961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.630961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.188948 (E_RNA) where: Base-Base interactions energy: -63.314 where: short stacking energy: -16.310 Base-Backbone interact. energy: 0.982 local terms energy: -44.856444 where: bonds (distance) C4'-P energy: -10.125 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: 3.361 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -243.030071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.030071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.290310 (E_RNA) where: Base-Base interactions energy: -161.110 where: short stacking energy: -75.850 Base-Backbone interact. energy: -0.001 local terms energy: -83.415414 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -243.690808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.690808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.841246 (E_RNA) where: Base-Base interactions energy: -157.211 where: short stacking energy: -68.954 Base-Backbone interact. energy: -0.405 local terms energy: -86.877941 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -208.198806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.198806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.607316 (E_RNA) where: Base-Base interactions energy: -137.857 where: short stacking energy: -58.948 Base-Backbone interact. energy: -0.427 local terms energy: -70.323390 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -10.762 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -190.906194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.906194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.041642 (E_RNA) where: Base-Base interactions energy: -125.172 where: short stacking energy: -47.434 Base-Backbone interact. energy: -0.320 local terms energy: -66.982463 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -12.432 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -186.678676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.678676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.468435 (E_RNA) where: Base-Base interactions energy: -122.821 where: short stacking energy: -52.169 Base-Backbone interact. energy: -0.790 local terms energy: -67.857898 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -12.727 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -11.186 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -134.014617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.014617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.310174 (E_RNA) where: Base-Base interactions energy: -82.275 where: short stacking energy: -30.311 Base-Backbone interact. energy: -0.604 local terms energy: -56.663575 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -9.250 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -119.104670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.104670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.373267 (E_RNA) where: Base-Base interactions energy: -79.555 where: short stacking energy: -29.394 Base-Backbone interact. energy: -0.516 local terms energy: -55.643847 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -6.467 tors. eta vs tors. theta energy: -5.330 Dist. restrs. and SS energy: 15.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -98.625793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.625793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.627666 (E_RNA) where: Base-Base interactions energy: -63.187 where: short stacking energy: -24.577 Base-Backbone interact. energy: 0.650 local terms energy: -52.091308 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -3.295 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 16.002 (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: 376 Temperature: 0.900000 Total energy: -249.369541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.369541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.454494 (E_RNA) where: Base-Base interactions energy: -166.522 where: short stacking energy: -78.553 Base-Backbone interact. energy: -0.102 local terms energy: -83.372216 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -8.001 tors. eta vs tors. theta energy: -22.974 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -236.583516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.583516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.714822 (E_RNA) where: Base-Base interactions energy: -157.682 where: short stacking energy: -69.149 Base-Backbone interact. energy: -0.259 local terms energy: -78.774385 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -20.587 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: 6 ===================================== Write number: 376 Temperature: 1.028571 Total energy: -184.772849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.772849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.530942 (E_RNA) where: Base-Base interactions energy: -116.923 where: short stacking energy: -47.952 Base-Backbone interact. energy: -0.297 local terms energy: -71.028337 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -12.418 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -195.042838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.042838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.534584 (E_RNA) where: Base-Base interactions energy: -133.640 where: short stacking energy: -54.917 Base-Backbone interact. energy: 1.520 local terms energy: -63.414532 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -8.695 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -11.337 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -181.373447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.373447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.001278 (E_RNA) where: Base-Base interactions energy: -126.091 where: short stacking energy: -45.240 Base-Backbone interact. energy: -0.817 local terms energy: -58.093208 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -10.927 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -145.643459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.643459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.632970 (E_RNA) where: Base-Base interactions energy: -95.120 where: short stacking energy: -36.888 Base-Backbone interact. energy: -0.593 local terms energy: -58.547989 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -4.039 Dist. restrs. and SS energy: 6.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -108.324175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.324175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.032320 (E_RNA) where: Base-Base interactions energy: -67.390 where: short stacking energy: -22.953 Base-Backbone interact. energy: -0.701 local terms energy: -47.940703 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -4.150 tors. eta vs tors. theta energy: -0.483 Dist. restrs. and SS energy: 7.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -99.173304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.173304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.202572 (E_RNA) where: Base-Base interactions energy: -61.642 where: short stacking energy: -17.664 Base-Backbone interact. energy: -0.374 local terms energy: -46.861898 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -11.958 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: 1.650 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -244.284999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.284999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.305949 (E_RNA) where: Base-Base interactions energy: -162.318 where: short stacking energy: -71.526 Base-Backbone interact. energy: -0.288 local terms energy: -82.035185 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -9.872 tors. eta vs tors. theta energy: -24.442 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 377 Temperature: 0.964286 Total energy: -231.013853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.013853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.013911 (E_RNA) where: Base-Base interactions energy: -148.361 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.223 local terms energy: -83.690855 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -206.196444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.196444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.795257 (E_RNA) where: Base-Base interactions energy: -132.660 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.404 local terms energy: -74.798312 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -197.274311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.274311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.831858 (E_RNA) where: Base-Base interactions energy: -137.107 where: short stacking energy: -48.628 Base-Backbone interact. energy: -0.758 local terms energy: -60.967331 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -10.414 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -174.808749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.808749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.508217 (E_RNA) where: Base-Base interactions energy: -115.943 where: short stacking energy: -48.241 Base-Backbone interact. energy: -0.488 local terms energy: -60.077532 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -5.218 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -143.260054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.260054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.965227 (E_RNA) where: Base-Base interactions energy: -100.963 where: short stacking energy: -35.624 Base-Backbone interact. energy: 0.004 local terms energy: -45.006324 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -6.612 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -135.737246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.737246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.823626 (E_RNA) where: Base-Base interactions energy: -80.483 where: short stacking energy: -31.516 Base-Backbone interact. energy: -1.124 local terms energy: -62.322216 where: bonds (distance) C4'-P energy: -12.895 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 7.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -98.504173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.504173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316494 (E_RNA) where: Base-Base interactions energy: -60.867 where: short stacking energy: -18.023 Base-Backbone interact. energy: -1.996 local terms energy: -45.009875 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -4.366 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -241.395760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.395760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.878789 (E_RNA) where: Base-Base interactions energy: -157.170 where: short stacking energy: -71.742 Base-Backbone interact. energy: -0.135 local terms energy: -86.862989 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -236.453491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.453491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.809449 (E_RNA) where: Base-Base interactions energy: -147.493 where: short stacking energy: -65.484 Base-Backbone interact. energy: -0.251 local terms energy: -89.465486 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -209.895296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.895296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.052776 (E_RNA) where: Base-Base interactions energy: -142.122 where: short stacking energy: -55.930 Base-Backbone interact. energy: -0.400 local terms energy: -67.530578 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -7.793 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -11.746 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -182.172027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.172027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.941475 (E_RNA) where: Base-Base interactions energy: -121.183 where: short stacking energy: -45.040 Base-Backbone interact. energy: -0.812 local terms energy: -62.892079 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -15.270 flat angles P-C4'-P energy: -5.723 tors. eta vs tors. theta energy: -11.855 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -191.501104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.501104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.059697 (E_RNA) where: Base-Base interactions energy: -131.257 where: short stacking energy: -45.771 Base-Backbone interact. energy: -0.881 local terms energy: -59.921707 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -123.852081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.852081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.165849 (E_RNA) where: Base-Base interactions energy: -85.548 where: short stacking energy: -26.984 Base-Backbone interact. energy: -0.582 local terms energy: -42.035961 where: bonds (distance) C4'-P energy: -8.605 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -10.713 flat angles P-C4'-P energy: -4.441 tors. eta vs tors. theta energy: -1.019 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -104.582740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.582740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.264932 (E_RNA) where: Base-Base interactions energy: -60.479 where: short stacking energy: -14.817 Base-Backbone interact. energy: 1.640 local terms energy: -54.426692 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -12.186 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -3.490 Dist. restrs. and SS energy: 8.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -126.209674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.209674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.057815 (E_RNA) where: Base-Base interactions energy: -79.856 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.491 local terms energy: -54.552877 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 7.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -243.563854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.563854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.858427 (E_RNA) where: Base-Base interactions energy: -158.230 where: short stacking energy: -74.886 Base-Backbone interact. energy: -0.209 local terms energy: -88.141041 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -23.730 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.722 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -234.613869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.613869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.841690 (E_RNA) where: Base-Base interactions energy: -151.299 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.015 local terms energy: -83.527817 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -19.766 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: 8 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -207.711612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.711612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.205939 (E_RNA) where: Base-Base interactions energy: -133.814 where: short stacking energy: -50.880 Base-Backbone interact. energy: -0.415 local terms energy: -73.976185 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -7.420 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -183.962123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.962123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.146745 (E_RNA) where: Base-Base interactions energy: -126.878 where: short stacking energy: -44.339 Base-Backbone interact. energy: -1.090 local terms energy: -57.444701 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -10.724 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -9.207 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -174.335012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.335012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.903465 (E_RNA) where: Base-Base interactions energy: -120.911 where: short stacking energy: -46.198 Base-Backbone interact. energy: -0.602 local terms energy: -54.390158 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -10.953 flat angles P-C4'-P energy: -6.650 tors. eta vs tors. theta energy: -6.368 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -116.199124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.199124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.456721 (E_RNA) where: Base-Base interactions energy: -79.175 where: short stacking energy: -26.098 Base-Backbone interact. energy: -0.092 local terms energy: -50.890170 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -3.565 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 12.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -159.113687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.113687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.881226 (E_RNA) where: Base-Base interactions energy: -97.677 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.211 local terms energy: -63.993110 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -9.997 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -7.908 Dist. restrs. and SS energy: 2.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -141.346727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.346727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.101229 (E_RNA) where: Base-Base interactions energy: -96.132 where: short stacking energy: -28.904 Base-Backbone interact. energy: -0.705 local terms energy: -50.048175 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -13.739 flat angles C4'-P-C4' energy: -8.741 flat angles P-C4'-P energy: -5.371 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.784 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -235.782271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.782271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.909360 (E_RNA) where: Base-Base interactions energy: -152.859 where: short stacking energy: -67.768 Base-Backbone interact. energy: 2.427 local terms energy: -86.477913 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -21.145 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -237.901711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.901711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.072605 (E_RNA) where: Base-Base interactions energy: -155.297 where: short stacking energy: -64.302 Base-Backbone interact. energy: -0.229 local terms energy: -84.006782 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -205.936314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.936314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.888789 (E_RNA) where: Base-Base interactions energy: -130.688 where: short stacking energy: -44.556 Base-Backbone interact. energy: -0.277 local terms energy: -75.923724 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -198.487348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.487348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.646978 (E_RNA) where: Base-Base interactions energy: -127.673 where: short stacking energy: -54.642 Base-Backbone interact. energy: -1.164 local terms energy: -69.809488 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -16.807 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -16.405 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: 6 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -181.459746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.459746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.885157 (E_RNA) where: Base-Base interactions energy: -114.455 where: short stacking energy: -38.459 Base-Backbone interact. energy: -0.543 local terms energy: -67.108439 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -18.920 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -9.096 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -117.701091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.701091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.588617 (E_RNA) where: Base-Base interactions energy: -77.863 where: short stacking energy: -27.167 Base-Backbone interact. energy: 3.491 local terms energy: -54.512054 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -4.046 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.295 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -160.715419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.715419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.226948 (E_RNA) where: Base-Base interactions energy: -109.935 where: short stacking energy: -37.215 Base-Backbone interact. energy: -0.420 local terms energy: -56.136315 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 4.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -147.198884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.198884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.262464 (E_RNA) where: Base-Base interactions energy: -96.884 where: short stacking energy: -27.299 Base-Backbone interact. energy: 3.301 local terms energy: -54.679469 where: bonds (distance) C4'-P energy: -10.128 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -12.033 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -3.158 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -237.663633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.663633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.589070 (E_RNA) where: Base-Base interactions energy: -156.935 where: short stacking energy: -70.076 Base-Backbone interact. energy: -0.335 local terms energy: -81.318278 where: bonds (distance) C4'-P energy: -11.130 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -19.400 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -234.907113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.907113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.128878 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.144 local terms energy: -86.926998 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -22.926 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -219.304482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.304482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.504819 (E_RNA) where: Base-Base interactions energy: -141.734 where: short stacking energy: -53.334 Base-Backbone interact. energy: -0.801 local terms energy: -76.970159 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -12.423 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -199.031229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.031229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.097320 (E_RNA) where: Base-Base interactions energy: -133.294 where: short stacking energy: -46.644 Base-Backbone interact. energy: -0.268 local terms energy: -65.535749 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -12.551 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -172.221243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.221243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.980440 (E_RNA) where: Base-Base interactions energy: -108.606 where: short stacking energy: -37.899 Base-Backbone interact. energy: 0.373 local terms energy: -67.078558 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -8.711 tors. eta vs tors. theta energy: -13.536 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -151.878237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.878237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.773224 (E_RNA) where: Base-Base interactions energy: -102.964 where: short stacking energy: -37.147 Base-Backbone interact. energy: 0.985 local terms energy: -51.794579 where: bonds (distance) C4'-P energy: -11.246 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -2.416 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -121.360269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.360269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.221046 (E_RNA) where: Base-Base interactions energy: -68.360 where: short stacking energy: -22.720 Base-Backbone interact. energy: -0.357 local terms energy: -59.604490 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -6.672 Dist. restrs. and SS energy: 5.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -147.577442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.577442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.509938 (E_RNA) where: Base-Base interactions energy: -104.511 where: short stacking energy: -40.038 Base-Backbone interact. energy: -0.232 local terms energy: -44.767464 where: bonds (distance) C4'-P energy: -6.263 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -5.100 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -243.054360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.054360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.270452 (E_RNA) where: Base-Base interactions energy: -157.926 where: short stacking energy: -68.501 Base-Backbone interact. energy: 1.861 local terms energy: -88.154373 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -242.304120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.304120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.909943 (E_RNA) where: Base-Base interactions energy: -156.455 where: short stacking energy: -71.105 Base-Backbone interact. energy: -0.108 local terms energy: -87.083586 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -211.851728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.851728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.055245 (E_RNA) where: Base-Base interactions energy: -140.509 where: short stacking energy: -50.390 Base-Backbone interact. energy: -0.573 local terms energy: -71.765036 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -14.839 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -193.912377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.912377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.596590 (E_RNA) where: Base-Base interactions energy: -122.781 where: short stacking energy: -41.949 Base-Backbone interact. energy: -0.777 local terms energy: -73.327317 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -11.638 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -167.139216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.139216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.922493 (E_RNA) where: Base-Base interactions energy: -90.126 where: short stacking energy: -38.721 Base-Backbone interact. energy: -0.468 local terms energy: -78.328606 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -15.359 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -10.760 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -153.380976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.380976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.797890 (E_RNA) where: Base-Base interactions energy: -97.970 where: short stacking energy: -40.221 Base-Backbone interact. energy: -0.302 local terms energy: -60.002357 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -155.872409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.872409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.246023 (E_RNA) where: Base-Base interactions energy: -93.491 where: short stacking energy: -34.419 Base-Backbone interact. energy: 0.119 local terms energy: -64.873976 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 2.374 (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: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -97.329940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.329940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.544068 (E_RNA) where: Base-Base interactions energy: -75.157 where: short stacking energy: -30.920 Base-Backbone interact. energy: -0.924 local terms energy: -43.135232 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -7.569 flat angles C4'-P-C4' energy: -12.992 flat angles P-C4'-P energy: -8.163 tors. eta vs tors. theta energy: -4.809 Dist. restrs. and SS energy: 21.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -250.914691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.914691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.067951 (E_RNA) where: Base-Base interactions energy: -162.001 where: short stacking energy: -70.930 Base-Backbone interact. energy: -0.290 local terms energy: -88.795956 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -236.843034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.843034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.092836 (E_RNA) where: Base-Base interactions energy: -157.402 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.334 local terms energy: -80.475527 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -13.256 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -213.472332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.472332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.248221 (E_RNA) where: Base-Base interactions energy: -138.662 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.408 local terms energy: -75.923556 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -12.776 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -14.732 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -190.453070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.453070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.149814 (E_RNA) where: Base-Base interactions energy: -122.418 where: short stacking energy: -43.113 Base-Backbone interact. energy: -0.296 local terms energy: -70.724745 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.604 tors. eta vs tors. theta energy: -11.334 Dist. restrs. and SS energy: 2.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -172.148448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.148448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.925191 (E_RNA) where: Base-Base interactions energy: -110.440 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.266 local terms energy: -65.218660 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 3.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -174.840103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.840103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.229259 (E_RNA) where: Base-Base interactions energy: -126.722 where: short stacking energy: -47.714 Base-Backbone interact. energy: -0.244 local terms energy: -48.408865 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -11.485 flat angles C4'-P-C4' energy: -7.999 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -10.888 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -170.676195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.676195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.221907 (E_RNA) where: Base-Base interactions energy: -107.049 where: short stacking energy: -40.482 Base-Backbone interact. energy: -0.369 local terms energy: -64.803818 where: bonds (distance) C4'-P energy: -10.129 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -96.092990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.092990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.053395 (E_RNA) where: Base-Base interactions energy: -54.934 where: short stacking energy: -22.577 Base-Backbone interact. energy: -0.062 local terms energy: -55.349465 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -17.845 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -1.688 Dist. restrs. and SS energy: 13.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -237.960478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.960478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.186287 (E_RNA) where: Base-Base interactions energy: -156.802 where: short stacking energy: -70.510 Base-Backbone interact. energy: -0.305 local terms energy: -82.955326 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.876 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -234.402548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.402548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.692026 (E_RNA) where: Base-Base interactions energy: -153.689 where: short stacking energy: -65.475 Base-Backbone interact. energy: -0.266 local terms energy: -81.846546 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -225.432067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.432067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.734719 (E_RNA) where: Base-Base interactions energy: -154.909 where: short stacking energy: -71.145 Base-Backbone interact. energy: -0.454 local terms energy: -76.004836 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -17.740 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -18.502 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.633 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -195.151800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.151800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.827537 (E_RNA) where: Base-Base interactions energy: -130.340 where: short stacking energy: -56.777 Base-Backbone interact. energy: -0.301 local terms energy: -66.186182 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -9.861 tors. eta vs tors. theta energy: -12.649 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -189.343856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.343856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.487010 (E_RNA) where: Base-Base interactions energy: -132.818 where: short stacking energy: -60.630 Base-Backbone interact. energy: 0.997 local terms energy: -59.057877 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -12.261 flat angles P-C4'-P energy: -4.182 tors. eta vs tors. theta energy: -16.069 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -152.429681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.429681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.101035 (E_RNA) where: Base-Base interactions energy: -111.322 where: short stacking energy: -33.405 Base-Backbone interact. energy: 0.416 local terms energy: -48.194619 where: bonds (distance) C4'-P energy: -11.689 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -122.424303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.424303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.505169 (E_RNA) where: Base-Base interactions energy: -68.039 where: short stacking energy: -22.785 Base-Backbone interact. energy: 0.083 local terms energy: -58.548651 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -7.882 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 4.081 (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: 384 Temperature: 1.350000 Total energy: -119.205538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.205538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.712905 (E_RNA) where: Base-Base interactions energy: -75.085 where: short stacking energy: -22.299 Base-Backbone interact. energy: -0.345 local terms energy: -52.282469 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 8.507 (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: 385 Temperature: 0.900000 Total energy: -236.203228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.203228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.345114 (E_RNA) where: Base-Base interactions energy: -153.898 where: short stacking energy: -67.501 Base-Backbone interact. energy: 0.870 local terms energy: -83.684651 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -16.027 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -235.249188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.249188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.419646 (E_RNA) where: Base-Base interactions energy: -152.038 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.510 local terms energy: -83.273732 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.028571 Total energy: -234.574253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.574253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.886999 (E_RNA) where: Base-Base interactions energy: -147.376 where: short stacking energy: -57.567 Base-Backbone interact. energy: -0.276 local terms energy: -87.410887 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -20.635 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -202.166244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.166244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.403514 (E_RNA) where: Base-Base interactions energy: -129.436 where: short stacking energy: -49.668 Base-Backbone interact. energy: -0.315 local terms energy: -72.652559 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -9.079 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -188.674953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.674953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.377522 (E_RNA) where: Base-Base interactions energy: -121.992 where: short stacking energy: -49.282 Base-Backbone interact. energy: 0.200 local terms energy: -69.952809 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -12.989 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.221429 Total energy: -116.987155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.987155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.733679 (E_RNA) where: Base-Base interactions energy: -72.128 where: short stacking energy: -21.937 Base-Backbone interact. energy: -0.422 local terms energy: -51.183651 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -146.453502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.453502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.282498 (E_RNA) where: Base-Base interactions energy: -91.772 where: short stacking energy: -27.317 Base-Backbone interact. energy: -0.428 local terms energy: -56.082597 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -12.468 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -6.747 Dist. restrs. and SS energy: 1.829 (S_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: 385 Temperature: 1.350000 Total energy: -119.093739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.093739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.477886 (E_RNA) where: Base-Base interactions energy: -74.564 where: short stacking energy: -27.796 Base-Backbone interact. energy: -0.375 local terms energy: -51.538999 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -1.143 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -229.618877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.618877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.775329 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.614 local terms energy: -80.213071 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -226.134902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.134902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.610563 (E_RNA) where: Base-Base interactions energy: -144.043 where: short stacking energy: -63.883 Base-Backbone interact. energy: -0.253 local terms energy: -82.619483 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -14.046 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -233.587348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.587348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.971404 (E_RNA) where: Base-Base interactions energy: -155.852 where: short stacking energy: -66.194 Base-Backbone interact. energy: -0.200 local terms energy: -78.569113 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -11.156 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -210.201380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.201380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.052508 (E_RNA) where: Base-Base interactions energy: -139.020 where: short stacking energy: -55.690 Base-Backbone interact. energy: -0.240 local terms energy: -72.792821 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -14.757 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -179.678603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.678603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.307413 (E_RNA) where: Base-Base interactions energy: -120.524 where: short stacking energy: -40.984 Base-Backbone interact. energy: -0.736 local terms energy: -61.803424 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -9.527 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -10.693 Dist. restrs. and SS energy: 2.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -119.965580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.965580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.203766 (E_RNA) where: Base-Base interactions energy: -81.410 where: short stacking energy: -34.730 Base-Backbone interact. energy: -0.461 local terms energy: -49.333453 where: bonds (distance) C4'-P energy: -14.191 bonds (distance) P-C4' energy: -17.694 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -6.984 tors. eta vs tors. theta energy: 0.307 Dist. restrs. and SS energy: 11.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -147.345958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.345958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.765846 (E_RNA) where: Base-Base interactions energy: -89.459 where: short stacking energy: -40.075 Base-Backbone interact. energy: -1.766 local terms energy: -62.814898 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -11.029 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -150.909100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.909100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.239000 (E_RNA) where: Base-Base interactions energy: -97.932 where: short stacking energy: -41.059 Base-Backbone interact. energy: 3.771 local terms energy: -60.077860 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -12.654 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -234.075617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.075617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.735524 (E_RNA) where: Base-Base interactions energy: -154.511 where: short stacking energy: -70.336 Base-Backbone interact. energy: -0.475 local terms energy: -82.484726 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -235.427742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.427742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.645310 (E_RNA) where: Base-Base interactions energy: -152.161 where: short stacking energy: -66.864 Base-Backbone interact. energy: -0.248 local terms energy: -84.318181 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -226.474386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.474386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.507427 (E_RNA) where: Base-Base interactions energy: -145.403 where: short stacking energy: -64.713 Base-Backbone interact. energy: -0.078 local terms energy: -81.154637 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -193.485753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.485753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.571272 (E_RNA) where: Base-Base interactions energy: -128.806 where: short stacking energy: -44.644 Base-Backbone interact. energy: -0.931 local terms energy: -64.834803 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -197.900221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.900221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.170442 (E_RNA) where: Base-Base interactions energy: -128.153 where: short stacking energy: -50.112 Base-Backbone interact. energy: -0.558 local terms energy: -69.787695 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -141.448745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.448745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.525377 (E_RNA) where: Base-Base interactions energy: -95.099 where: short stacking energy: -29.742 Base-Backbone interact. energy: -0.803 local terms energy: -52.623063 where: bonds (distance) C4'-P energy: -8.755 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 7.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -114.016914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.016914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.586779 (E_RNA) where: Base-Base interactions energy: -73.023 where: short stacking energy: -21.817 Base-Backbone interact. energy: 0.315 local terms energy: -46.878840 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -131.885196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.885196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.213274 (E_RNA) where: Base-Base interactions energy: -82.696 where: short stacking energy: -24.919 Base-Backbone interact. energy: -0.537 local terms energy: -52.682528 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -13.658 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -3.286 tors. eta vs tors. theta energy: -4.622 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -233.916397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.916397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.084326 (E_RNA) where: Base-Base interactions energy: -157.490 where: short stacking energy: -69.225 Base-Backbone interact. energy: -0.528 local terms energy: -76.516422 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -13.501 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -232.018992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.018992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.417161 (E_RNA) where: Base-Base interactions energy: -151.949 where: short stacking energy: -70.037 Base-Backbone interact. energy: -0.227 local terms energy: -80.291940 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -221.660026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.660026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.207929 (E_RNA) where: Base-Base interactions energy: -147.395 where: short stacking energy: -60.118 Base-Backbone interact. energy: 0.071 local terms energy: -74.883998 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -15.757 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -15.093 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -200.677959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.677959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.792317 (E_RNA) where: Base-Base interactions energy: -128.906 where: short stacking energy: -55.409 Base-Backbone interact. energy: 0.567 local terms energy: -73.452879 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -8.092 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -199.175036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.175036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.303575 (E_RNA) where: Base-Base interactions energy: -132.155 where: short stacking energy: -48.654 Base-Backbone interact. energy: -0.419 local terms energy: -67.139893 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -13.026 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -144.512720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.512720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.670376 (E_RNA) where: Base-Base interactions energy: -97.963 where: short stacking energy: -37.378 Base-Backbone interact. energy: -0.994 local terms energy: -52.712778 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -5.803 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -140.694979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.694979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.080575 (E_RNA) where: Base-Base interactions energy: -97.675 where: short stacking energy: -37.962 Base-Backbone interact. energy: -0.273 local terms energy: -45.759998 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -4.853 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -6.032 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -137.745401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.745401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.877918 (E_RNA) where: Base-Base interactions energy: -88.575 where: short stacking energy: -32.812 Base-Backbone interact. energy: 3.314 local terms energy: -56.616720 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -5.833 flat angles C4'-P-C4' energy: -14.324 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 4.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -235.632786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.632786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.941907 (E_RNA) where: Base-Base interactions energy: -152.110 where: short stacking energy: -67.646 Base-Backbone interact. energy: -0.554 local terms energy: -84.660698 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -15.025 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -19.035 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -224.956686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.956686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.537712 (E_RNA) where: Base-Base interactions energy: -143.378 where: short stacking energy: -64.065 Base-Backbone interact. energy: -0.273 local terms energy: -84.729459 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -224.033076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.033076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.324759 (E_RNA) where: Base-Base interactions energy: -145.484 where: short stacking energy: -58.419 Base-Backbone interact. energy: -0.267 local terms energy: -79.036928 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -197.985381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.985381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.243377 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -61.593 Base-Backbone interact. energy: 0.176 local terms energy: -59.348905 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -7.598 flat angles P-C4'-P energy: -6.547 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -212.375572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.375572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.615454 (E_RNA) where: Base-Base interactions energy: -141.680 where: short stacking energy: -62.008 Base-Backbone interact. energy: 1.861 local terms energy: -73.457397 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -14.988 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -137.428728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.806773 (E_RNA) where: Base-Base interactions energy: -93.803 where: short stacking energy: -31.329 Base-Backbone interact. energy: 0.412 local terms energy: -53.482364 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -9.170 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -5.601 Dist. restrs. and SS energy: 8.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -133.098613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.098613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.739093 (E_RNA) where: Base-Base interactions energy: -88.659 where: short stacking energy: -22.166 Base-Backbone interact. energy: -0.417 local terms energy: -45.931384 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -4.849 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -3.244 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -145.898378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.218717 (E_RNA) where: Base-Base interactions energy: -95.511 where: short stacking energy: -34.221 Base-Backbone interact. energy: 1.219 local terms energy: -52.926388 where: bonds (distance) C4'-P energy: -9.419 bonds (distance) P-C4' energy: -15.488 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -7.544 Dist. restrs. and SS energy: 1.320 (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: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -236.836088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.836088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.034983 (E_RNA) where: Base-Base interactions energy: -156.241 where: short stacking energy: -73.394 Base-Backbone interact. energy: -0.477 local terms energy: -81.953233 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -228.171682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.171682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.252601 (E_RNA) where: Base-Base interactions energy: -151.076 where: short stacking energy: -59.646 Base-Backbone interact. energy: -0.177 local terms energy: -77.330319 where: bonds (distance) C4'-P energy: -11.736 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -225.153768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.153768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.883802 (E_RNA) where: Base-Base interactions energy: -152.700 where: short stacking energy: -69.143 Base-Backbone interact. energy: -0.332 local terms energy: -74.199411 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -13.369 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -196.447854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.792320 (E_RNA) where: Base-Base interactions energy: -135.202 where: short stacking energy: -52.998 Base-Backbone interact. energy: -0.122 local terms energy: -62.468492 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -10.941 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -147.756506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.756506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.015682 (E_RNA) where: Base-Base interactions energy: -91.772 where: short stacking energy: -44.092 Base-Backbone interact. energy: -0.598 local terms energy: -66.698475 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -13.201 Dist. restrs. and SS energy: 11.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -184.323435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.323435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.337704 (E_RNA) where: Base-Base interactions energy: -125.307 where: short stacking energy: -47.023 Base-Backbone interact. energy: -0.554 local terms energy: -58.616843 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -9.391 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -8.448 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -111.450531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.450531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.929081 (E_RNA) where: Base-Base interactions energy: -74.146 where: short stacking energy: -29.831 Base-Backbone interact. energy: 0.020 local terms energy: -44.803487 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -7.814 flat angles P-C4'-P energy: 1.121 tors. eta vs tors. theta energy: -7.725 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -131.602772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.602772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.364545 (E_RNA) where: Base-Base interactions energy: -80.677 where: short stacking energy: -33.540 Base-Backbone interact. energy: 2.240 local terms energy: -56.110210 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -11.818 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -242.544942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.544942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.710624 (E_RNA) where: Base-Base interactions energy: -160.554 where: short stacking energy: -71.443 Base-Backbone interact. energy: -0.274 local terms energy: -82.378034 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -21.211 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -243.465330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.465330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.528137 (E_RNA) where: Base-Base interactions energy: -159.406 where: short stacking energy: -73.333 Base-Backbone interact. energy: -0.257 local terms energy: -85.853103 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -15.115 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -215.486564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.486564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.082431 (E_RNA) where: Base-Base interactions energy: -133.551 where: short stacking energy: -57.543 Base-Backbone interact. energy: -0.198 local terms energy: -83.095589 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -17.881 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -199.996474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.996474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.978108 (E_RNA) where: Base-Base interactions energy: -125.062 where: short stacking energy: -49.238 Base-Backbone interact. energy: -0.060 local terms energy: -79.326834 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -15.840 flat angles C4'-P-C4' energy: -18.494 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -16.743 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.471 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -163.216711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.216711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.711068 (E_RNA) where: Base-Base interactions energy: -102.708 where: short stacking energy: -51.477 Base-Backbone interact. energy: -0.253 local terms energy: -70.750561 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -14.638 Dist. restrs. and SS energy: 10.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -179.544715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.544715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.373112 (E_RNA) where: Base-Base interactions energy: -117.459 where: short stacking energy: -41.495 Base-Backbone interact. energy: -0.818 local terms energy: -62.129001 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -11.869 flat angles C4'-P-C4' energy: -8.632 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -138.668792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.668792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.359965 (E_RNA) where: Base-Base interactions energy: -94.445 where: short stacking energy: -40.997 Base-Backbone interact. energy: -0.499 local terms energy: -47.463653 where: bonds (distance) C4'-P energy: -11.621 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -5.191 tors. eta vs tors. theta energy: -3.959 Dist. restrs. and SS energy: 3.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -127.114673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.114673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.800517 (E_RNA) where: Base-Base interactions energy: -77.900 where: short stacking energy: -30.682 Base-Backbone interact. energy: -0.389 local terms energy: -55.510614 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: 0.382 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -236.034496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.034496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.863962 (E_RNA) where: Base-Base interactions energy: -153.325 where: short stacking energy: -70.410 Base-Backbone interact. energy: -0.323 local terms energy: -83.694931 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -21.757 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -239.645705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.645705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.079923 (E_RNA) where: Base-Base interactions energy: -161.945 where: short stacking energy: -64.323 Base-Backbone interact. energy: -0.360 local terms energy: -78.250321 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -18.720 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -214.711809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.711809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.721866 (E_RNA) where: Base-Base interactions energy: -139.348 where: short stacking energy: -59.003 Base-Backbone interact. energy: -0.351 local terms energy: -75.877330 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -191.480501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.480501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.688228 (E_RNA) where: Base-Base interactions energy: -116.340 where: short stacking energy: -44.403 Base-Backbone interact. energy: -0.198 local terms energy: -76.366518 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -179.322967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.322967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.398515 (E_RNA) where: Base-Base interactions energy: -115.651 where: short stacking energy: -47.632 Base-Backbone interact. energy: -0.624 local terms energy: -64.431118 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -13.937 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -156.496403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.496403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.123624 (E_RNA) where: Base-Base interactions energy: -95.809 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.458 local terms energy: -69.909062 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -12.794 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 8.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -133.537406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.537406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.560862 (E_RNA) where: Base-Base interactions energy: -83.458 where: short stacking energy: -33.559 Base-Backbone interact. energy: -0.346 local terms energy: -54.756546 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -13.447 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 5.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -132.781013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.781013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.624603 (E_RNA) where: Base-Base interactions energy: -86.121 where: short stacking energy: -32.548 Base-Backbone interact. energy: -0.654 local terms energy: -50.849014 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -3.956 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -249.525431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.525431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.864437 (E_RNA) where: Base-Base interactions energy: -155.333 where: short stacking energy: -72.875 Base-Backbone interact. energy: -0.038 local terms energy: -95.093464 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -24.916 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -234.657539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.657539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.324332 (E_RNA) where: Base-Base interactions energy: -150.817 where: short stacking energy: -63.959 Base-Backbone interact. energy: -0.329 local terms energy: -84.178706 where: bonds (distance) C4'-P energy: -15.350 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -206.771793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.771793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.771793 (E_RNA) where: Base-Base interactions energy: -136.663 where: short stacking energy: -57.408 Base-Backbone interact. energy: 1.761 local terms energy: -72.212615 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -12.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -189.045373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.045373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.898087 (E_RNA) where: Base-Base interactions energy: -125.545 where: short stacking energy: -47.230 Base-Backbone interact. energy: -0.854 local terms energy: -64.157398 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -192.430976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.430976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.118716 (E_RNA) where: Base-Base interactions energy: -128.537 where: short stacking energy: -48.185 Base-Backbone interact. energy: -0.526 local terms energy: -67.796625 where: bonds (distance) C4'-P energy: -11.871 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -9.724 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.741 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -149.160403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.160403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.390287 (E_RNA) where: Base-Base interactions energy: -96.396 where: short stacking energy: -35.265 Base-Backbone interact. energy: -1.460 local terms energy: -56.534710 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -7.773 Dist. restrs. and SS energy: 5.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -127.906133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.906133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.554743 (E_RNA) where: Base-Base interactions energy: -86.779 where: short stacking energy: -27.917 Base-Backbone interact. energy: -0.353 local terms energy: -49.423204 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -3.123 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -106.325860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.325860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.739699 (E_RNA) where: Base-Base interactions energy: -75.483 where: short stacking energy: -32.351 Base-Backbone interact. energy: -0.706 local terms energy: -44.094642 where: bonds (distance) C4'-P energy: -7.090 bonds (distance) P-C4' energy: -12.272 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 12.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.544 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -235.864610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.864610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.866170 (E_RNA) where: Base-Base interactions energy: -155.747 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.240 local terms energy: -79.919800 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -227.068629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.068629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.112275 (E_RNA) where: Base-Base interactions energy: -152.649 where: short stacking energy: -67.789 Base-Backbone interact. energy: -0.782 local terms energy: -73.681261 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -17.822 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: 2 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -218.507516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.507516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.302148 (E_RNA) where: Base-Base interactions energy: -146.250 where: short stacking energy: -59.114 Base-Backbone interact. energy: 1.997 local terms energy: -77.312056 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -15.998 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -194.918646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.918646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.164228 (E_RNA) where: Base-Base interactions energy: -126.494 where: short stacking energy: -46.305 Base-Backbone interact. energy: -1.029 local terms energy: -67.864526 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -16.100 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -152.399886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.399886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.292934 (E_RNA) where: Base-Base interactions energy: -99.861 where: short stacking energy: -24.127 Base-Backbone interact. energy: -0.431 local terms energy: -55.270832 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -12.091 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -4.658 Dist. restrs. and SS energy: 2.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -186.233735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.233735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.622081 (E_RNA) where: Base-Base interactions energy: -119.909 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.356 local terms energy: -66.892969 where: bonds (distance) C4'-P energy: -13.108 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -88.293987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.293987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.332559 (E_RNA) where: Base-Base interactions energy: -49.786 where: short stacking energy: -16.349 Base-Backbone interact. energy: -0.405 local terms energy: -50.142162 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -12.031 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 12.039 (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: 394 Temperature: 1.350000 Total energy: -167.367316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.367316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.030057 (E_RNA) where: Base-Base interactions energy: -111.799 where: short stacking energy: -42.766 Base-Backbone interact. energy: -0.569 local terms energy: -56.661194 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -237.514849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.514849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.572136 (E_RNA) where: Base-Base interactions energy: -159.498 where: short stacking energy: -73.958 Base-Backbone interact. energy: -0.245 local terms energy: -80.002753 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -22.305 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.173 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -229.891515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.891515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.106054 (E_RNA) where: Base-Base interactions energy: -147.738 where: short stacking energy: -60.902 Base-Backbone interact. energy: -0.247 local terms energy: -82.120718 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -14.999 flat angles C4'-P-C4' energy: -15.451 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -20.476 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -204.130551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.130551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.242907 (E_RNA) where: Base-Base interactions energy: -135.728 where: short stacking energy: -61.419 Base-Backbone interact. energy: -0.194 local terms energy: -72.091271 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -197.550059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.550059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.518417 (E_RNA) where: Base-Base interactions energy: -130.333 where: short stacking energy: -52.466 Base-Backbone interact. energy: -1.098 local terms energy: -67.653204 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -12.761 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -166.554856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.554856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.304825 (E_RNA) where: Base-Base interactions energy: -110.789 where: short stacking energy: -43.576 Base-Backbone interact. energy: -0.335 local terms energy: -60.180637 where: bonds (distance) C4'-P energy: -8.198 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -8.691 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 4.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -170.292398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.292398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.273250 (E_RNA) where: Base-Base interactions energy: -115.830 where: short stacking energy: -38.930 Base-Backbone interact. energy: 0.900 local terms energy: -59.055238 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -11.647 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -8.068 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.711 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -81.789653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.789653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.347939 (E_RNA) where: Base-Base interactions energy: -54.879 where: short stacking energy: -27.540 Base-Backbone interact. energy: -0.559 local terms energy: -43.637069 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -10.465 flat angles C4'-P-C4' energy: -8.714 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -4.590 Dist. restrs. and SS energy: 14.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -163.610449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.610449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.028308 (E_RNA) where: Base-Base interactions energy: -116.542 where: short stacking energy: -45.671 Base-Backbone interact. energy: -0.330 local terms energy: -48.155931 where: bonds (distance) C4'-P energy: -6.493 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -240.831012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.831012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.957116 (E_RNA) where: Base-Base interactions energy: -166.310 where: short stacking energy: -71.306 Base-Backbone interact. energy: -0.307 local terms energy: -74.800557 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -12.431 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -20.176 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -238.800260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.800260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.987412 (E_RNA) where: Base-Base interactions energy: -153.835 where: short stacking energy: -72.452 Base-Backbone interact. energy: -0.366 local terms energy: -85.154034 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -208.203124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.203124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.401491 (E_RNA) where: Base-Base interactions energy: -140.464 where: short stacking energy: -57.406 Base-Backbone interact. energy: -0.613 local terms energy: -67.830373 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -13.227 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -199.498453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.498453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.292618 (E_RNA) where: Base-Base interactions energy: -133.124 where: short stacking energy: -48.716 Base-Backbone interact. energy: -0.015 local terms energy: -70.977454 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.824 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -189.861921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.861921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.380557 (E_RNA) where: Base-Base interactions energy: -123.293 where: short stacking energy: -50.762 Base-Backbone interact. energy: 1.033 local terms energy: -68.121521 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -14.720 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -12.990 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -167.085948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.085948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.427407 (E_RNA) where: Base-Base interactions energy: -121.422 where: short stacking energy: -37.429 Base-Backbone interact. energy: 1.714 local terms energy: -50.718692 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -4.636 tors. eta vs tors. theta energy: -6.596 Dist. restrs. and SS energy: 3.341 (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: 5 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -167.786931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.786931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.283342 (E_RNA) where: Base-Base interactions energy: -117.194 where: short stacking energy: -51.773 Base-Backbone interact. energy: -0.137 local terms energy: -55.952308 where: bonds (distance) C4'-P energy: -9.297 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -7.686 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -65.827556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.827556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.809661 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -18.315 Base-Backbone interact. energy: -0.579 local terms energy: -33.113865 where: bonds (distance) C4'-P energy: -12.595 bonds (distance) P-C4' energy: -11.158 flat angles C4'-P-C4' energy: -8.430 flat angles P-C4'-P energy: 1.309 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 11.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -233.870272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.870272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.964807 (E_RNA) where: Base-Base interactions energy: -152.468 where: short stacking energy: -63.314 Base-Backbone interact. energy: -0.279 local terms energy: -81.218023 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -233.458871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.458871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.686952 (E_RNA) where: Base-Base interactions energy: -148.988 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.323 local terms energy: -84.707903 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -23.156 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -209.803985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.803985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.957796 (E_RNA) where: Base-Base interactions energy: -138.075 where: short stacking energy: -56.940 Base-Backbone interact. energy: -0.966 local terms energy: -71.599285 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -16.078 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -198.285138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.661254 (E_RNA) where: Base-Base interactions energy: -130.816 where: short stacking energy: -49.292 Base-Backbone interact. energy: -0.361 local terms energy: -67.484290 where: bonds (distance) C4'-P energy: -13.713 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -186.323675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.208269 (E_RNA) where: Base-Base interactions energy: -125.274 where: short stacking energy: -42.816 Base-Backbone interact. energy: -0.170 local terms energy: -66.826130 where: bonds (distance) C4'-P energy: -13.124 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -10.319 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.062 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -178.488159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.488159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.220978 (E_RNA) where: Base-Base interactions energy: -122.112 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.172 local terms energy: -60.940303 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -165.593966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.593966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.124100 (E_RNA) where: Base-Base interactions energy: -116.173 where: short stacking energy: -31.127 Base-Backbone interact. energy: -0.410 local terms energy: -52.541152 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -2.020 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -80.803582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.803582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.039334 (E_RNA) where: Base-Base interactions energy: -60.804 where: short stacking energy: -28.276 Base-Backbone interact. energy: 1.097 local terms energy: -36.828942 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -8.707 flat angles C4'-P-C4' energy: -5.797 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 12.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.497 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -231.465447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.465447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.684864 (E_RNA) where: Base-Base interactions energy: -152.432 where: short stacking energy: -63.802 Base-Backbone interact. energy: -0.302 local terms energy: -78.950127 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -19.115 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -224.442498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.442498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.559144 (E_RNA) where: Base-Base interactions energy: -145.123 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.286 local terms energy: -79.150856 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -16.006 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: 398 Temperature: 1.028571 Total energy: -213.900837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.259122 (E_RNA) where: Base-Base interactions energy: -134.513 where: short stacking energy: -55.043 Base-Backbone interact. energy: -0.313 local terms energy: -79.573089 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.092857 Total energy: -210.445720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.445720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.759524 (E_RNA) where: Base-Base interactions energy: -137.598 where: short stacking energy: -57.154 Base-Backbone interact. energy: -0.331 local terms energy: -72.830365 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -7.785 tors. eta vs tors. theta energy: -14.580 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: 398 Temperature: 1.157143 Total energy: -178.957829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.957829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.747734 (E_RNA) where: Base-Base interactions energy: -118.779 where: short stacking energy: -49.981 Base-Backbone interact. energy: 0.011 local terms energy: -66.512998 where: bonds (distance) C4'-P energy: -12.897 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -172.058403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.058403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.374109 (E_RNA) where: Base-Base interactions energy: -115.979 where: short stacking energy: -45.697 Base-Backbone interact. energy: -0.115 local terms energy: -60.359715 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.080 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -102.850417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.850417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.737311 (E_RNA) where: Base-Base interactions energy: -54.448 where: short stacking energy: -18.485 Base-Backbone interact. energy: -0.309 local terms energy: -57.143866 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -16.906 flat angles P-C4'-P energy: -8.976 tors. eta vs tors. theta energy: -3.037 Dist. restrs. and SS energy: 7.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -137.729400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.729400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.483701 (E_RNA) where: Base-Base interactions energy: -92.720 where: short stacking energy: -34.773 Base-Backbone interact. energy: -0.982 local terms energy: -48.907802 where: bonds (distance) C4'-P energy: -12.941 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -2.946 tors. eta vs tors. theta energy: -7.546 Dist. restrs. and SS energy: 4.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -234.728457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.728457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.895604 (E_RNA) where: Base-Base interactions energy: -149.339 where: short stacking energy: -60.731 Base-Backbone interact. energy: -0.301 local terms energy: -86.386079 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -17.411 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -17.258 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -220.078182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.078182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.274399 (E_RNA) where: Base-Base interactions energy: -144.599 where: short stacking energy: -63.674 Base-Backbone interact. energy: -0.125 local terms energy: -80.045247 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -16.474 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.494 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -206.495846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.495846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.767692 (E_RNA) where: Base-Base interactions energy: -128.688 where: short stacking energy: -54.620 Base-Backbone interact. energy: -0.351 local terms energy: -78.484377 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -180.849330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.849330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.806649 (E_RNA) where: Base-Base interactions energy: -126.402 where: short stacking energy: -54.777 Base-Backbone interact. energy: -0.373 local terms energy: -58.622153 where: bonds (distance) C4'-P energy: -10.639 bonds (distance) P-C4' energy: -12.453 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -9.004 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -191.047657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.047657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.210698 (E_RNA) where: Base-Base interactions energy: -128.341 where: short stacking energy: -56.735 Base-Backbone interact. energy: -0.949 local terms energy: -62.663242 where: bonds (distance) C4'-P energy: -8.357 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -11.604 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -200.466073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.466073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.743903 (E_RNA) where: Base-Base interactions energy: -128.864 where: short stacking energy: -51.846 Base-Backbone interact. energy: -0.214 local terms energy: -75.740037 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -12.831 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.074 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -114.365407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.365407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.157833 (E_RNA) where: Base-Base interactions energy: -70.118 where: short stacking energy: -34.733 Base-Backbone interact. energy: -0.854 local terms energy: -53.548450 where: bonds (distance) C4'-P energy: -12.485 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -11.935 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 9.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -139.579896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.579896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.718245 (E_RNA) where: Base-Base interactions energy: -99.905 where: short stacking energy: -31.909 Base-Backbone interact. energy: -0.475 local terms energy: -45.800441 where: bonds (distance) C4'-P energy: -9.242 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -6.313 Dist. restrs. and SS energy: 5.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -242.829513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.829513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.143277 (E_RNA) where: Base-Base interactions energy: -161.457 where: short stacking energy: -71.397 Base-Backbone interact. energy: -0.243 local terms energy: -81.834013 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -15.679 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -19.335 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -224.246713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.246713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.356844 (E_RNA) where: Base-Base interactions energy: -152.753 where: short stacking energy: -64.858 Base-Backbone interact. energy: -0.049 local terms energy: -79.229375 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -19.132 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -203.463151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.463151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.756216 (E_RNA) where: Base-Base interactions energy: -138.901 where: short stacking energy: -57.037 Base-Backbone interact. energy: -0.398 local terms energy: -65.457442 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -12.320 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -167.416997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.416997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.838838 (E_RNA) where: Base-Base interactions energy: -103.787 where: short stacking energy: -41.521 Base-Backbone interact. energy: 2.359 local terms energy: -72.025406 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.615 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -188.297323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.297323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.555649 (E_RNA) where: Base-Base interactions energy: -133.698 where: short stacking energy: -52.469 Base-Backbone interact. energy: -0.326 local terms energy: -56.017918 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -3.660 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -181.359021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.359021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.573248 (E_RNA) where: Base-Base interactions energy: -124.484 where: short stacking energy: -46.645 Base-Backbone interact. energy: 0.838 local terms energy: -60.787563 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -14.161 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -11.923 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -161.881774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.881774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.221671 (E_RNA) where: Base-Base interactions energy: -101.309 where: short stacking energy: -42.864 Base-Backbone interact. energy: -0.767 local terms energy: -63.145503 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -112.208602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.208602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.050628 (E_RNA) where: Base-Base interactions energy: -74.883 where: short stacking energy: -31.048 Base-Backbone interact. energy: -0.049 local terms energy: -50.660527 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -10.787 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -1.672 Dist. restrs. and SS energy: 12.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -248.077631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.077631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.249536 (E_RNA) where: Base-Base interactions energy: -157.271 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.134 local terms energy: -90.844081 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -21.239 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -215.645933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.645933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.859731 (E_RNA) where: Base-Base interactions energy: -143.600 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.179 local terms energy: -72.080841 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -15.466 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -215.856393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.856393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.065884 (E_RNA) where: Base-Base interactions energy: -139.878 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.013 local terms energy: -81.527227 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.352 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -195.030647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.030647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.687041 (E_RNA) where: Base-Base interactions energy: -135.340 where: short stacking energy: -53.821 Base-Backbone interact. energy: -0.266 local terms energy: -61.522360 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -14.359 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -6.334 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -191.561823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.561823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.208487 (E_RNA) where: Base-Base interactions energy: -126.808 where: short stacking energy: -52.569 Base-Backbone interact. energy: -0.788 local terms energy: -66.417929 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -12.375 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -152.485799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.485799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.966468 (E_RNA) where: Base-Base interactions energy: -106.414 where: short stacking energy: -39.447 Base-Backbone interact. energy: -0.673 local terms energy: -50.879440 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: 0.814 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 5.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -147.018732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.018732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.788443 (E_RNA) where: Base-Base interactions energy: -105.159 where: short stacking energy: -38.430 Base-Backbone interact. energy: -0.111 local terms energy: -50.732620 where: bonds (distance) C4'-P energy: -11.107 bonds (distance) P-C4' energy: -12.597 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 7.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -106.344735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.344735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.779071 (E_RNA) where: Base-Base interactions energy: -67.449 where: short stacking energy: -31.468 Base-Backbone interact. energy: -0.882 local terms energy: -44.447755 where: bonds (distance) C4'-P energy: -9.841 bonds (distance) P-C4' energy: -10.740 flat angles C4'-P-C4' energy: -12.370 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -1.621 Dist. restrs. and SS energy: 6.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -251.221873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.221873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.425129 (E_RNA) where: Base-Base interactions energy: -161.207 where: short stacking energy: -71.125 Base-Backbone interact. energy: -0.131 local terms energy: -90.087644 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -216.336213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.336213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.648097 (E_RNA) where: Base-Base interactions energy: -138.575 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.041 local terms energy: -78.348928 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -14.013 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -225.475434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.475434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.774211 (E_RNA) where: Base-Base interactions energy: -146.440 where: short stacking energy: -63.397 Base-Backbone interact. energy: -0.349 local terms energy: -79.830933 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -19.425 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -208.692578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.692578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.791877 (E_RNA) where: Base-Base interactions energy: -136.496 where: short stacking energy: -53.640 Base-Backbone interact. energy: -0.884 local terms energy: -71.412067 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -8.330 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -15.101 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -204.331143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.331143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.797485 (E_RNA) where: Base-Base interactions energy: -145.687 where: short stacking energy: -62.967 Base-Backbone interact. energy: 1.646 local terms energy: -60.756943 where: bonds (distance) C4'-P energy: -12.200 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -2.279 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -150.824976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.824976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.138419 (E_RNA) where: Base-Base interactions energy: -96.405 where: short stacking energy: -33.358 Base-Backbone interact. energy: 2.163 local terms energy: -62.695955 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -4.768 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.800 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -153.339362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.339362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.314077 (E_RNA) where: Base-Base interactions energy: -111.182 where: short stacking energy: -45.029 Base-Backbone interact. energy: -0.524 local terms energy: -44.957903 where: bonds (distance) C4'-P energy: -8.618 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -3.653 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -112.582953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.582953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.339551 (E_RNA) where: Base-Base interactions energy: -73.406 where: short stacking energy: -20.724 Base-Backbone interact. energy: -0.677 local terms energy: -40.256584 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: 2.085 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -2.280 Dist. restrs. and SS energy: 1.757 (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: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -242.489322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.489322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.641475 (E_RNA) where: Base-Base interactions energy: -162.897 where: short stacking energy: -71.988 Base-Backbone interact. energy: -0.245 local terms energy: -79.499543 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -14.414 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -234.494613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.494613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.161155 (E_RNA) where: Base-Base interactions energy: -153.879 where: short stacking energy: -66.669 Base-Backbone interact. energy: -0.325 local terms energy: -82.111158 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -21.365 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -207.945778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.945778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.204014 (E_RNA) where: Base-Base interactions energy: -141.780 where: short stacking energy: -67.672 Base-Backbone interact. energy: -0.737 local terms energy: -67.756997 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -12.406 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.070 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -203.598741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.598741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.660477 (E_RNA) where: Base-Base interactions energy: -127.957 where: short stacking energy: -50.172 Base-Backbone interact. energy: -0.349 local terms energy: -75.629503 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -202.388981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.388981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.973975 (E_RNA) where: Base-Base interactions energy: -129.957 where: short stacking energy: -53.210 Base-Backbone interact. energy: -0.259 local terms energy: -74.236086 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.478 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -163.251952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.251952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.650902 (E_RNA) where: Base-Base interactions energy: -110.344 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.967 local terms energy: -53.408378 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -7.314 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -149.294964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.294964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.488400 (E_RNA) where: Base-Base interactions energy: -96.253 where: short stacking energy: -40.074 Base-Backbone interact. energy: -0.835 local terms energy: -54.399944 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -9.174 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 2.193 (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: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -123.024081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.024081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.728920 (E_RNA) where: Base-Base interactions energy: -81.857 where: short stacking energy: -35.254 Base-Backbone interact. energy: -0.557 local terms energy: -44.315117 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: 0.139 tors. eta vs tors. theta energy: -4.827 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -245.050604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.050604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.104607 (E_RNA) where: Base-Base interactions energy: -154.380 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.508 local terms energy: -90.217139 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -20.436 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: 404 Temperature: 0.964286 Total energy: -234.948545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.948545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.085480 (E_RNA) where: Base-Base interactions energy: -148.534 where: short stacking energy: -63.518 Base-Backbone interact. energy: -0.120 local terms energy: -86.753711 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -205.580203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.580203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.056082 (E_RNA) where: Base-Base interactions energy: -132.683 where: short stacking energy: -55.081 Base-Backbone interact. energy: -0.548 local terms energy: -74.560069 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -11.515 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -199.983308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.983308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.228010 (E_RNA) where: Base-Base interactions energy: -133.513 where: short stacking energy: -58.752 Base-Backbone interact. energy: -0.268 local terms energy: -67.453741 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -171.017420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.017420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.531478 (E_RNA) where: Base-Base interactions energy: -122.980 where: short stacking energy: -43.512 Base-Backbone interact. energy: -0.180 local terms energy: -49.663486 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -11.792 flat angles C4'-P-C4' energy: -9.731 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -195.703285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.703285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.928901 (E_RNA) where: Base-Base interactions energy: -127.351 where: short stacking energy: -42.476 Base-Backbone interact. energy: -0.254 local terms energy: -68.324379 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -13.107 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -136.636842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.636842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.541751 (E_RNA) where: Base-Base interactions energy: -90.554 where: short stacking energy: -28.762 Base-Backbone interact. energy: -0.982 local terms energy: -56.033661 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -3.917 Dist. restrs. and SS energy: 9.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -103.490841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.490841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.850274 (E_RNA) where: Base-Base interactions energy: -63.453 where: short stacking energy: -26.348 Base-Backbone interact. energy: 0.457 local terms energy: -53.854196 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -6.134 tors. eta vs tors. theta energy: -9.257 Dist. restrs. and SS energy: 13.359 (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: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -238.255428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.255428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.288774 (E_RNA) where: Base-Base interactions energy: -150.617 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.547 local terms energy: -87.636587 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -19.682 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -218.962329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.962329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.012801 (E_RNA) where: Base-Base interactions energy: -143.014 where: short stacking energy: -58.056 Base-Backbone interact. energy: -0.382 local terms energy: -76.298444 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -16.388 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -14.054 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -225.962007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.962007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.093148 (E_RNA) where: Base-Base interactions energy: -151.020 where: short stacking energy: -64.878 Base-Backbone interact. energy: 4.555 local terms energy: -81.273736 where: bonds (distance) C4'-P energy: -10.403 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -20.588 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -186.572491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.572491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.797809 (E_RNA) where: Base-Base interactions energy: -125.418 where: short stacking energy: -46.660 Base-Backbone interact. energy: -0.175 local terms energy: -61.356226 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -9.361 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -184.096540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.096540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.088983 (E_RNA) where: Base-Base interactions energy: -125.775 where: short stacking energy: -50.797 Base-Backbone interact. energy: -0.161 local terms energy: -61.388552 where: bonds (distance) C4'-P energy: -11.085 bonds (distance) P-C4' energy: -9.791 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -11.231 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -189.063357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.063357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.215118 (E_RNA) where: Base-Base interactions energy: -126.248 where: short stacking energy: -47.007 Base-Backbone interact. energy: -0.377 local terms energy: -64.092055 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -9.049 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -133.113173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.113173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.793941 (E_RNA) where: Base-Base interactions energy: -81.626 where: short stacking energy: -35.809 Base-Backbone interact. energy: 0.103 local terms energy: -60.108291 where: bonds (distance) C4'-P energy: -8.997 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -8.885 Dist. restrs. and SS energy: 6.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -148.525401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.525401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.413512 (E_RNA) where: Base-Base interactions energy: -98.983 where: short stacking energy: -30.003 Base-Backbone interact. energy: -0.561 local terms energy: -54.870229 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -9.358 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: -5.958 Dist. restrs. and SS energy: 5.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -232.870046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.870046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.509697 (E_RNA) where: Base-Base interactions energy: -152.888 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.262 local terms energy: -82.084519 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -216.288065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.288065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.844010 (E_RNA) where: Base-Base interactions energy: -143.003 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.590 local terms energy: -73.251330 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -13.248 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: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -235.853352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.853352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.073947 (E_RNA) where: Base-Base interactions energy: -157.995 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.438 local terms energy: -77.641125 where: bonds (distance) C4'-P energy: -7.122 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -20.070 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -200.118670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.118670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599459 (E_RNA) where: Base-Base interactions energy: -126.172 where: short stacking energy: -50.561 Base-Backbone interact. energy: -0.364 local terms energy: -75.405258 where: bonds (distance) C4'-P energy: -14.391 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -14.847 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -179.810194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.810194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.251217 (E_RNA) where: Base-Base interactions energy: -118.994 where: short stacking energy: -42.613 Base-Backbone interact. energy: 0.152 local terms energy: -63.984148 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -13.260 flat angles C4'-P-C4' energy: -15.601 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -9.365 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.575 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -180.431058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.431058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.622649 (E_RNA) where: Base-Base interactions energy: -118.213 where: short stacking energy: -42.255 Base-Backbone interact. energy: 0.444 local terms energy: -63.967001 where: bonds (distance) C4'-P energy: -10.918 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -147.583962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.583962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.355292 (E_RNA) where: Base-Base interactions energy: -97.885 where: short stacking energy: -34.260 Base-Backbone interact. energy: 2.142 local terms energy: -55.610736 where: bonds (distance) C4'-P energy: -9.411 bonds (distance) P-C4' energy: -16.863 flat angles C4'-P-C4' energy: -13.311 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -124.755247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.755247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.261523 (E_RNA) where: Base-Base interactions energy: -77.807 where: short stacking energy: -23.508 Base-Backbone interact. energy: 0.067 local terms energy: -53.521713 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -2.364 tors. eta vs tors. theta energy: -8.553 Dist. restrs. and SS energy: 6.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -247.054251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.054251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.468681 (E_RNA) where: Base-Base interactions energy: -164.312 where: short stacking energy: -68.904 Base-Backbone interact. energy: -0.570 local terms energy: -82.703396 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -18.374 flat angles P-C4'-P energy: -9.334 tors. eta vs tors. theta energy: -19.511 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -237.694864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.694864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.846511 (E_RNA) where: Base-Base interactions energy: -159.609 where: short stacking energy: -75.760 Base-Backbone interact. energy: 0.950 local terms energy: -80.011791 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -22.141 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -197.297030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.297030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.497205 (E_RNA) where: Base-Base interactions energy: -134.809 where: short stacking energy: -56.822 Base-Backbone interact. energy: -0.192 local terms energy: -64.327916 where: bonds (distance) C4'-P energy: -15.231 bonds (distance) P-C4' energy: -17.646 flat angles C4'-P-C4' energy: -11.551 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -8.186 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.832 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -175.898794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.898794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.173387 (E_RNA) where: Base-Base interactions energy: -117.230 where: short stacking energy: -32.083 Base-Backbone interact. energy: -0.372 local terms energy: -58.571077 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -8.038 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -194.352821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.352821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.541480 (E_RNA) where: Base-Base interactions energy: -129.585 where: short stacking energy: -46.070 Base-Backbone interact. energy: 3.074 local terms energy: -68.030013 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -15.454 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -181.668224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.668224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.824210 (E_RNA) where: Base-Base interactions energy: -120.078 where: short stacking energy: -39.534 Base-Backbone interact. energy: -0.480 local terms energy: -61.965445 where: bonds (distance) C4'-P energy: -10.162 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -11.845 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.700 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -148.129936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.129936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.571946 (E_RNA) where: Base-Base interactions energy: -103.351 where: short stacking energy: -35.377 Base-Backbone interact. energy: -0.380 local terms energy: -44.878742 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -10.489 flat angles P-C4'-P energy: -2.207 tors. eta vs tors. theta energy: -8.127 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -130.197283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.197283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.110866 (E_RNA) where: Base-Base interactions energy: -79.444 where: short stacking energy: -25.525 Base-Backbone interact. energy: -0.415 local terms energy: -54.251391 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -6.849 Dist. restrs. and SS energy: 3.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -237.313687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.313687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.436023 (E_RNA) where: Base-Base interactions energy: -156.427 where: short stacking energy: -66.829 Base-Backbone interact. energy: -0.398 local terms energy: -81.512430 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -235.331193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.331193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.419127 (E_RNA) where: Base-Base interactions energy: -157.099 where: short stacking energy: -67.874 Base-Backbone interact. energy: -0.460 local terms energy: -78.130177 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -16.663 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -209.065448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.065448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.500045 (E_RNA) where: Base-Base interactions energy: -141.624 where: short stacking energy: -62.144 Base-Backbone interact. energy: -0.182 local terms energy: -68.694409 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -15.010 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -190.219858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.331302 (E_RNA) where: Base-Base interactions energy: -133.614 where: short stacking energy: -52.049 Base-Backbone interact. energy: 1.575 local terms energy: -58.499939 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -6.893 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -11.538 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -175.650887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.650887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.692588 (E_RNA) where: Base-Base interactions energy: -111.913 where: short stacking energy: -43.183 Base-Backbone interact. energy: 0.976 local terms energy: -66.755649 where: bonds (distance) C4'-P energy: -13.467 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 2.042 (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: 4 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -186.824427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.824427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.616291 (E_RNA) where: Base-Base interactions energy: -129.652 where: short stacking energy: -45.714 Base-Backbone interact. energy: 3.576 local terms energy: -61.778654 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -10.332 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -153.228370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.228370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.820965 (E_RNA) where: Base-Base interactions energy: -115.798 where: short stacking energy: -34.679 Base-Backbone interact. energy: -0.555 local terms energy: -39.244401 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -0.253 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -124.191297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.191297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.938334 (E_RNA) where: Base-Base interactions energy: -82.241 where: short stacking energy: -26.258 Base-Backbone interact. energy: 0.475 local terms energy: -49.172915 where: bonds (distance) C4'-P energy: -10.624 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -10.415 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -5.167 Dist. restrs. and SS energy: 6.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -247.272092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.476409 (E_RNA) where: Base-Base interactions energy: -156.930 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.169 local terms energy: -91.515213 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -24.465 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -240.376681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.376681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.461951 (E_RNA) where: Base-Base interactions energy: -162.190 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.688 local terms energy: -77.584116 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -16.722 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: 2 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -198.702304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.702304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.505728 (E_RNA) where: Base-Base interactions energy: -131.071 where: short stacking energy: -59.389 Base-Backbone interact. energy: -0.600 local terms energy: -68.834697 where: bonds (distance) C4'-P energy: -10.195 bonds (distance) P-C4' energy: -15.815 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 1.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -196.099727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.099727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.186173 (E_RNA) where: Base-Base interactions energy: -128.329 where: short stacking energy: -53.712 Base-Backbone interact. energy: -0.230 local terms energy: -68.975472 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -10.493 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -186.117966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.117966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.205176 (E_RNA) where: Base-Base interactions energy: -121.548 where: short stacking energy: -46.627 Base-Backbone interact. energy: 0.034 local terms energy: -65.691357 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -6.521 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 1.087 (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: 409 Temperature: 1.221429 Total energy: -156.880220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.880220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.871044 (E_RNA) where: Base-Base interactions energy: -102.810 where: short stacking energy: -32.086 Base-Backbone interact. energy: -0.491 local terms energy: -58.704290 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -11.096 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -2.450 Dist. restrs. and SS energy: 2.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.135 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -157.346695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.346695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.301705 (E_RNA) where: Base-Base interactions energy: -101.336 where: short stacking energy: -40.903 Base-Backbone interact. energy: -0.906 local terms energy: -59.060076 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -10.152 Dist. restrs. and SS energy: 3.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -115.033681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.960889 (E_RNA) where: Base-Base interactions energy: -62.671 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.213 local terms energy: -58.075995 where: bonds (distance) C4'-P energy: -15.197 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -1.736 Dist. restrs. and SS energy: 5.927 (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: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -236.871951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.871951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.952363 (E_RNA) where: Base-Base interactions energy: -159.925 where: short stacking energy: -63.929 Base-Backbone interact. energy: -0.604 local terms energy: -77.588228 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -237.526817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.526817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.545991 (E_RNA) where: Base-Base interactions energy: -156.005 where: short stacking energy: -70.355 Base-Backbone interact. energy: 0.415 local terms energy: -83.444998 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -22.289 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -212.101105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.101105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.839587 (E_RNA) where: Base-Base interactions energy: -138.457 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.075 local terms energy: -74.306929 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -210.577062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.577062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.933275 (E_RNA) where: Base-Base interactions energy: -145.747 where: short stacking energy: -65.413 Base-Backbone interact. energy: -0.374 local terms energy: -64.812645 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -13.495 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -16.157 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: 410 Temperature: 1.157143 Total energy: -166.590528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.590528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.375422 (E_RNA) where: Base-Base interactions energy: -116.676 where: short stacking energy: -46.455 Base-Backbone interact. energy: -0.471 local terms energy: -55.228744 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -9.951 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 5.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -175.895879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.895879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.247895 (E_RNA) where: Base-Base interactions energy: -112.814 where: short stacking energy: -57.373 Base-Backbone interact. energy: 3.096 local terms energy: -69.529327 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -14.409 Dist. restrs. and SS energy: 3.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -179.751457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.751457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.527063 (E_RNA) where: Base-Base interactions energy: -116.179 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.682 local terms energy: -63.665414 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -13.853 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: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -124.385463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.385463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.756236 (E_RNA) where: Base-Base interactions energy: -81.173 where: short stacking energy: -35.500 Base-Backbone interact. energy: -0.053 local terms energy: -47.530359 where: bonds (distance) C4'-P energy: -5.602 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -10.185 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 4.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -231.743986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.743986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.018661 (E_RNA) where: Base-Base interactions energy: -151.586 where: short stacking energy: -62.538 Base-Backbone interact. energy: -0.046 local terms energy: -80.386011 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -222.704709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.704709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.770942 (E_RNA) where: Base-Base interactions energy: -145.018 where: short stacking energy: -61.278 Base-Backbone interact. energy: -0.800 local terms energy: -76.952214 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -14.699 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: 411 Temperature: 1.028571 Total energy: -238.237446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.237446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.260230 (E_RNA) where: Base-Base interactions energy: -161.435 where: short stacking energy: -75.509 Base-Backbone interact. energy: -0.315 local terms energy: -76.981589 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -217.677381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.677381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.763719 (E_RNA) where: Base-Base interactions energy: -146.109 where: short stacking energy: -63.785 Base-Backbone interact. energy: -0.270 local terms energy: -72.468502 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -17.113 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -173.995021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.995021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.766269 (E_RNA) where: Base-Base interactions energy: -116.288 where: short stacking energy: -39.210 Base-Backbone interact. energy: 0.297 local terms energy: -61.144611 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -16.649 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -8.797 Dist. restrs. and SS energy: 1.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -185.754614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.754614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.191911 (E_RNA) where: Base-Base interactions energy: -124.869 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.850 local terms energy: -61.343552 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -9.348 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -165.100463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.100463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.877402 (E_RNA) where: Base-Base interactions energy: -105.954 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.176 local terms energy: -60.746862 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -11.704 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -5.145 tors. eta vs tors. theta energy: -18.863 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -137.486522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.486522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.696702 (E_RNA) where: Base-Base interactions energy: -83.945 where: short stacking energy: -31.854 Base-Backbone interact. energy: -0.255 local terms energy: -57.694361 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -11.122 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 4.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -220.987694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.987694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.182890 (E_RNA) where: Base-Base interactions energy: -142.464 where: short stacking energy: -60.192 Base-Backbone interact. energy: -0.065 local terms energy: -78.654540 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -11.708 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -222.076556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.359324 (E_RNA) where: Base-Base interactions energy: -140.889 where: short stacking energy: -56.697 Base-Backbone interact. energy: -0.436 local terms energy: -81.034607 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.819 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -18.146 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: 3 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -238.444733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.444733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.761052 (E_RNA) where: Base-Base interactions energy: -160.783 where: short stacking energy: -69.702 Base-Backbone interact. energy: 0.123 local terms energy: -79.295888 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -207.536137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.536137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.826514 (E_RNA) where: Base-Base interactions energy: -139.609 where: short stacking energy: -56.951 Base-Backbone interact. energy: -0.024 local terms energy: -68.892496 where: bonds (distance) C4'-P energy: -12.018 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -10.904 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -13.010 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -196.364480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.364480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.426145 (E_RNA) where: Base-Base interactions energy: -130.404 where: short stacking energy: -48.739 Base-Backbone interact. energy: 0.323 local terms energy: -67.346058 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -13.369 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -165.511071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.511071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.194433 (E_RNA) where: Base-Base interactions energy: -105.200 where: short stacking energy: -39.712 Base-Backbone interact. energy: 0.198 local terms energy: -62.467758 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -15.451 flat angles C4'-P-C4' energy: -12.534 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -10.611 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.285714 Total energy: -166.520581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.520581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.289470 (E_RNA) where: Base-Base interactions energy: -111.043 where: short stacking energy: -40.751 Base-Backbone interact. energy: -0.374 local terms energy: -59.239548 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -13.392 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -126.480988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.480988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.813077 (E_RNA) where: Base-Base interactions energy: -76.079 where: short stacking energy: -24.663 Base-Backbone interact. energy: -0.304 local terms energy: -57.429887 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -8.767 Dist. restrs. and SS energy: 7.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -234.902561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.902561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.010547 (E_RNA) where: Base-Base interactions energy: -159.582 where: short stacking energy: -74.015 Base-Backbone interact. energy: 0.868 local terms energy: -76.296599 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -17.059 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: 413 Temperature: 0.964286 Total energy: -243.397652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.397652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.668369 (E_RNA) where: Base-Base interactions energy: -154.251 where: short stacking energy: -70.747 Base-Backbone interact. energy: -0.335 local terms energy: -89.082357 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -211.956706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.956706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.786902 (E_RNA) where: Base-Base interactions energy: -137.690 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.262 local terms energy: -74.835458 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -207.412807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.412807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.057541 (E_RNA) where: Base-Base interactions energy: -136.158 where: short stacking energy: -55.078 Base-Backbone interact. energy: -0.222 local terms energy: -72.935784 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -184.451107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.451107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.141630 (E_RNA) where: Base-Base interactions energy: -117.215 where: short stacking energy: -53.315 Base-Backbone interact. energy: -0.596 local terms energy: -67.330453 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -169.451174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.451174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.830937 (E_RNA) where: Base-Base interactions energy: -115.767 where: short stacking energy: -49.782 Base-Backbone interact. energy: 1.239 local terms energy: -59.562389 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -5.941 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -14.486 Dist. restrs. and SS energy: 4.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -171.005351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.005351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.127761 (E_RNA) where: Base-Base interactions energy: -116.134 where: short stacking energy: -49.551 Base-Backbone interact. energy: -0.582 local terms energy: -61.093236 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -13.964 Dist. restrs. and SS energy: 5.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -111.650846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.650846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.349892 (E_RNA) where: Base-Base interactions energy: -66.473 where: short stacking energy: -13.971 Base-Backbone interact. energy: -0.449 local terms energy: -50.428394 where: bonds (distance) C4'-P energy: -9.359 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -9.130 flat angles P-C4'-P energy: -6.166 tors. eta vs tors. theta energy: -8.626 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: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -258.003736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.003736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.187269 (E_RNA) where: Base-Base interactions energy: -165.249 where: short stacking energy: -79.253 Base-Backbone interact. energy: -0.149 local terms energy: -92.789624 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -19.948 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -25.652 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: 5 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -225.036264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.036264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.220544 (E_RNA) where: Base-Base interactions energy: -144.225 where: short stacking energy: -62.483 Base-Backbone interact. energy: -0.285 local terms energy: -80.844490 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -222.076618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.076618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.194424 (E_RNA) where: Base-Base interactions energy: -156.669 where: short stacking energy: -67.225 Base-Backbone interact. energy: -0.443 local terms energy: -67.478772 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -15.316 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -212.758591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.758591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.026687 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -64.624 Base-Backbone interact. energy: 1.668 local terms energy: -69.056745 where: bonds (distance) C4'-P energy: -11.303 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -16.208 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -175.972682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.972682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.287348 (E_RNA) where: Base-Base interactions energy: -119.848 where: short stacking energy: -43.516 Base-Backbone interact. energy: -0.459 local terms energy: -56.441363 where: bonds (distance) C4'-P energy: -6.793 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -178.444611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.444611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.024094 (E_RNA) where: Base-Base interactions energy: -122.314 where: short stacking energy: -43.139 Base-Backbone interact. energy: -0.827 local terms energy: -55.882249 where: bonds (distance) C4'-P energy: -3.914 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -8.846 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: 7, replica: 1 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -110.090436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.090436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.203552 (E_RNA) where: Base-Base interactions energy: -57.561 where: short stacking energy: -26.507 Base-Backbone interact. energy: -0.558 local terms energy: -61.084352 where: bonds (distance) C4'-P energy: -10.990 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -5.061 Dist. restrs. and SS energy: 9.113 (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: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -133.996113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.996113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.582026 (E_RNA) where: Base-Base interactions energy: -87.446 where: short stacking energy: -31.004 Base-Backbone interact. energy: -0.475 local terms energy: -55.791848 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 6.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -249.423642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.423642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.575578 (E_RNA) where: Base-Base interactions energy: -159.180 where: short stacking energy: -75.423 Base-Backbone interact. energy: -0.326 local terms energy: -90.195133 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -23.635 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -227.211832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.211832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.303476 (E_RNA) where: Base-Base interactions energy: -149.135 where: short stacking energy: -64.461 Base-Backbone interact. energy: -0.253 local terms energy: -77.915325 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -13.670 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -219.445337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.445337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.029139 (E_RNA) where: Base-Base interactions energy: -149.433 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.346 local terms energy: -73.645339 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -211.085060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.085060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.443443 (E_RNA) where: Base-Base interactions energy: -145.372 where: short stacking energy: -63.134 Base-Backbone interact. energy: -0.324 local terms energy: -65.817446 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -19.615 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -185.037864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.037864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.992792 (E_RNA) where: Base-Base interactions energy: -125.572 where: short stacking energy: -52.831 Base-Backbone interact. energy: -0.732 local terms energy: -59.688294 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -7.862 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -11.624 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -192.315465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.315465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.030414 (E_RNA) where: Base-Base interactions energy: -129.027 where: short stacking energy: -46.762 Base-Backbone interact. energy: -0.450 local terms energy: -63.552876 where: bonds (distance) C4'-P energy: -8.796 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -115.404964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.404964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.980597 (E_RNA) where: Base-Base interactions energy: -79.363 where: short stacking energy: -31.697 Base-Backbone interact. energy: -0.088 local terms energy: -49.528972 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -8.722 tors. eta vs tors. theta energy: -0.257 Dist. restrs. and SS energy: 13.576 (S_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: 415 Temperature: 1.350000 Total energy: -127.595936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.595936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.988227 (E_RNA) where: Base-Base interactions energy: -92.674 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.488 local terms energy: -38.321760 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -7.940 flat angles C4'-P-C4' energy: -6.021 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -7.915 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -256.128897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.128897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.375169 (E_RNA) where: Base-Base interactions energy: -168.013 where: short stacking energy: -81.491 Base-Backbone interact. energy: -0.195 local terms energy: -88.167271 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -21.795 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: 5 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -220.473255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.473255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.883437 (E_RNA) where: Base-Base interactions energy: -142.143 where: short stacking energy: -62.068 Base-Backbone interact. energy: -0.243 local terms energy: -79.065978 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -215.588221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.588221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.856261 (E_RNA) where: Base-Base interactions energy: -152.211 where: short stacking energy: -58.820 Base-Backbone interact. energy: -0.324 local terms energy: -63.390413 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -19.822 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -207.236026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.236026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.040543 (E_RNA) where: Base-Base interactions energy: -141.931 where: short stacking energy: -61.024 Base-Backbone interact. energy: -0.477 local terms energy: -69.677589 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.045 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -183.799956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.799956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.220474 (E_RNA) where: Base-Base interactions energy: -121.018 where: short stacking energy: -41.876 Base-Backbone interact. energy: -0.657 local terms energy: -63.153058 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -187.687506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.687506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.884472 (E_RNA) where: Base-Base interactions energy: -120.763 where: short stacking energy: -43.153 Base-Backbone interact. energy: -0.708 local terms energy: -67.234797 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -12.753 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -137.337056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.337056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.179547 (E_RNA) where: Base-Base interactions energy: -87.113 where: short stacking energy: -34.328 Base-Backbone interact. energy: -0.540 local terms energy: -53.744183 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -5.044 tors. eta vs tors. theta energy: -3.962 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -120.311660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.311660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.592857 (E_RNA) where: Base-Base interactions energy: -70.037 where: short stacking energy: -33.743 Base-Backbone interact. energy: -0.455 local terms energy: -55.101008 where: bonds (distance) C4'-P energy: -11.875 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -8.107 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 5.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -251.801984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.801984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.032085 (E_RNA) where: Base-Base interactions energy: -160.102 where: short stacking energy: -73.747 Base-Backbone interact. energy: -0.308 local terms energy: -94.002314 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.380 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -238.601724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.601724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.795690 (E_RNA) where: Base-Base interactions energy: -151.805 where: short stacking energy: -60.826 Base-Backbone interact. energy: -0.249 local terms energy: -87.220894 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -222.027299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.027299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.332402 (E_RNA) where: Base-Base interactions energy: -151.167 where: short stacking energy: -65.184 Base-Backbone interact. energy: -0.208 local terms energy: -70.957596 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -20.438 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -215.765541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.765541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.243331 (E_RNA) where: Base-Base interactions energy: -144.752 where: short stacking energy: -58.842 Base-Backbone interact. energy: 0.561 local terms energy: -72.247568 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -17.294 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -182.627258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.627258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.374145 (E_RNA) where: Base-Base interactions energy: -119.020 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.416 local terms energy: -63.937631 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -176.145233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.145233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.817473 (E_RNA) where: Base-Base interactions energy: -118.294 where: short stacking energy: -48.736 Base-Backbone interact. energy: -0.748 local terms energy: -58.369577 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -8.801 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -12.460 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -123.709113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.709113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.179227 (E_RNA) where: Base-Base interactions energy: -87.252 where: short stacking energy: -28.994 Base-Backbone interact. energy: -0.612 local terms energy: -39.313752 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -3.074 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -102.811042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.811042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.336549 (E_RNA) where: Base-Base interactions energy: -71.448 where: short stacking energy: -25.429 Base-Backbone interact. energy: 1.573 local terms energy: -43.461942 where: bonds (distance) C4'-P energy: -8.486 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -8.625 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -0.381 Dist. restrs. and SS energy: 10.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -239.045192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.045192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.255341 (E_RNA) where: Base-Base interactions energy: -151.257 where: short stacking energy: -68.599 Base-Backbone interact. energy: -0.400 local terms energy: -88.764688 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -19.384 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -21.022 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -234.603210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.603210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.808539 (E_RNA) where: Base-Base interactions energy: -156.405 where: short stacking energy: -64.459 Base-Backbone interact. energy: -0.405 local terms energy: -77.998517 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -18.429 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: 418 Temperature: 1.028571 Total energy: -225.385722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.385722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.899144 (E_RNA) where: Base-Base interactions energy: -148.153 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.280 local terms energy: -77.466176 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -12.602 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -237.765905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.765905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.210970 (E_RNA) where: Base-Base interactions energy: -157.251 where: short stacking energy: -71.127 Base-Backbone interact. energy: -0.272 local terms energy: -80.688016 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -22.100 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -170.408050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.408050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.499443 (E_RNA) where: Base-Base interactions energy: -123.924 where: short stacking energy: -41.162 Base-Backbone interact. energy: -1.932 local terms energy: -45.643849 where: bonds (distance) C4'-P energy: -8.770 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -9.814 flat angles P-C4'-P energy: -6.968 tors. eta vs tors. theta energy: -8.814 Dist. restrs. and SS energy: 1.091 (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: 4 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -171.023421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.023421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.819495 (E_RNA) where: Base-Base interactions energy: -112.763 where: short stacking energy: -44.762 Base-Backbone interact. energy: -0.463 local terms energy: -58.594201 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -99.751538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.751538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.860868 (E_RNA) where: Base-Base interactions energy: -54.663 where: short stacking energy: -26.438 Base-Backbone interact. energy: -0.664 local terms energy: -58.533888 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -2.284 Dist. restrs. and SS energy: 14.109 (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: 418 Temperature: 1.350000 Total energy: -79.586735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.586735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.043791 (E_RNA) where: Base-Base interactions energy: -49.481 where: short stacking energy: -19.163 Base-Backbone interact. energy: -0.447 local terms energy: -44.116290 where: bonds (distance) C4'-P energy: -14.999 bonds (distance) P-C4' energy: -16.929 flat angles C4'-P-C4' energy: -3.985 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: 2.393 Dist. restrs. and SS energy: 14.457 (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: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -240.784268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.784268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.842171 (E_RNA) where: Base-Base interactions energy: -154.608 where: short stacking energy: -73.269 Base-Backbone interact. energy: -0.318 local terms energy: -87.046279 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -242.831911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.831911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.907903 (E_RNA) where: Base-Base interactions energy: -158.855 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.526 local terms energy: -83.526903 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -18.785 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: 419 Temperature: 1.028571 Total energy: -227.278635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.278635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.423226 (E_RNA) where: Base-Base interactions energy: -147.879 where: short stacking energy: -59.643 Base-Backbone interact. energy: -0.471 local terms energy: -79.073236 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -18.394 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: 5 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -220.624119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.624119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.998199 (E_RNA) where: Base-Base interactions energy: -153.212 where: short stacking energy: -66.923 Base-Backbone interact. energy: -0.284 local terms energy: -67.502202 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -13.711 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -189.988454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.988454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.799832 (E_RNA) where: Base-Base interactions energy: -123.070 where: short stacking energy: -48.831 Base-Backbone interact. energy: -1.428 local terms energy: -68.301839 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -14.599 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -160.427151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.427151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.773573 (E_RNA) where: Base-Base interactions energy: -102.624 where: short stacking energy: -37.411 Base-Backbone interact. energy: -0.304 local terms energy: -58.954644 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -12.743 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -4.376 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.109 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -111.920700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.920700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.211822 (E_RNA) where: Base-Base interactions energy: -70.280 where: short stacking energy: -27.272 Base-Backbone interact. energy: -0.305 local terms energy: -47.806988 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -7.599 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -77.313473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.313473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.528913 (E_RNA) where: Base-Base interactions energy: -49.213 where: short stacking energy: -8.600 Base-Backbone interact. energy: -0.302 local terms energy: -35.911616 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -8.017 flat angles P-C4'-P energy: -5.382 tors. eta vs tors. theta energy: 3.740 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -240.624811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.624811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.726173 (E_RNA) where: Base-Base interactions energy: -155.300 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.213 local terms energy: -86.374239 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -16.017 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -225.103620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.103620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.796336 (E_RNA) where: Base-Base interactions energy: -151.105 where: short stacking energy: -66.314 Base-Backbone interact. energy: -0.358 local terms energy: -74.339394 where: bonds (distance) C4'-P energy: -19.757 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -17.710 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -210.248973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.248973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.371844 (E_RNA) where: Base-Base interactions energy: -143.101 where: short stacking energy: -57.027 Base-Backbone interact. energy: -0.519 local terms energy: -66.752469 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -222.119050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.119050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.145837 (E_RNA) where: Base-Base interactions energy: -149.565 where: short stacking energy: -64.145 Base-Backbone interact. energy: 1.825 local terms energy: -75.129577 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -197.181455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.181455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.860172 (E_RNA) where: Base-Base interactions energy: -137.252 where: short stacking energy: -55.987 Base-Backbone interact. energy: -0.694 local terms energy: -59.913501 where: bonds (distance) C4'-P energy: -8.927 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -9.651 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -181.252412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.252412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.655250 (E_RNA) where: Base-Base interactions energy: -117.230 where: short stacking energy: -39.052 Base-Backbone interact. energy: -0.275 local terms energy: -64.210503 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -120.161454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.161454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.638135 (E_RNA) where: Base-Base interactions energy: -75.503 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.927 local terms energy: -52.207399 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -10.807 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -2.290 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -102.299329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.299329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.279337 (E_RNA) where: Base-Base interactions energy: -66.403 where: short stacking energy: -25.440 Base-Backbone interact. energy: -0.165 local terms energy: -48.711379 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -3.231 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 12.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -241.824068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.824068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.071274 (E_RNA) where: Base-Base interactions energy: -153.927 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.341 local terms energy: -87.802789 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -19.564 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -225.179905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.179905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.321398 (E_RNA) where: Base-Base interactions energy: -147.043 where: short stacking energy: -57.646 Base-Backbone interact. energy: -0.372 local terms energy: -77.906812 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -10.658 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -17.926 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: 5 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -215.275078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.275078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.560349 (E_RNA) where: Base-Base interactions energy: -135.103 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.317 local terms energy: -80.140635 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -15.489 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: 7 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -199.413884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.413884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.594713 (E_RNA) where: Base-Base interactions energy: -131.510 where: short stacking energy: -47.844 Base-Backbone interact. energy: -0.760 local terms energy: -67.471648 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -208.845031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.845031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.028676 (E_RNA) where: Base-Base interactions energy: -133.474 where: short stacking energy: -54.252 Base-Backbone interact. energy: 0.259 local terms energy: -76.760193 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -185.856919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.856919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.911027 (E_RNA) where: Base-Base interactions energy: -118.115 where: short stacking energy: -45.750 Base-Backbone interact. energy: 0.089 local terms energy: -67.885335 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -8.594 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: 421 Temperature: 1.285714 Total energy: -124.644528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.644528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.485894 (E_RNA) where: Base-Base interactions energy: -87.170 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.503 local terms energy: -44.812718 where: bonds (distance) C4'-P energy: -14.826 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -3.644 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -4.807 Dist. restrs. and SS energy: 7.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -85.609730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.609730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.306267 (E_RNA) where: Base-Base interactions energy: -47.509 where: short stacking energy: -19.628 Base-Backbone interact. energy: 1.952 local terms energy: -47.047568 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -8.500 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 6.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -243.424525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.424525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.529466 (E_RNA) where: Base-Base interactions energy: -159.734 where: short stacking energy: -70.682 Base-Backbone interact. energy: -0.225 local terms energy: -83.570553 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -19.057 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -20.654 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: 3 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -235.770245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.770245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.111928 (E_RNA) where: Base-Base interactions energy: -147.181 where: short stacking energy: -66.473 Base-Backbone interact. energy: -0.373 local terms energy: -88.557125 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -12.166 tors. eta vs tors. theta energy: -19.455 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -213.317048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.317048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.353820 (E_RNA) where: Base-Base interactions energy: -141.420 where: short stacking energy: -52.686 Base-Backbone interact. energy: -0.750 local terms energy: -72.567051 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -8.819 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -17.927 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -208.041026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.100792 (E_RNA) where: Base-Base interactions energy: -130.117 where: short stacking energy: -52.486 Base-Backbone interact. energy: -0.274 local terms energy: -78.709905 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -206.870072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.870072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.457311 (E_RNA) where: Base-Base interactions energy: -141.217 where: short stacking energy: -58.126 Base-Backbone interact. energy: -0.151 local terms energy: -66.929959 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -11.951 flat angles C4'-P-C4' energy: -13.416 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -13.384 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -182.427909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.427909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.776529 (E_RNA) where: Base-Base interactions energy: -114.366 where: short stacking energy: -46.517 Base-Backbone interact. energy: -0.196 local terms energy: -69.214487 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -12.704 Dist. restrs. and SS energy: 1.349 (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: 6 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -108.760111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.760111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.696495 (E_RNA) where: Base-Base interactions energy: -68.697 where: short stacking energy: -22.719 Base-Backbone interact. energy: -0.668 local terms energy: -45.332359 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -10.243 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -0.751 Dist. restrs. and SS energy: 5.936 (S_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: 1.350000 Total energy: -123.435402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.435402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.218578 (E_RNA) where: Base-Base interactions energy: -84.772 where: short stacking energy: -22.948 Base-Backbone interact. energy: -0.908 local terms energy: -49.538869 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -8.623 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 11.783 (S_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: -226.228748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.228748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.249154 (E_RNA) where: Base-Base interactions energy: -156.159 where: short stacking energy: -65.067 Base-Backbone interact. energy: -0.343 local terms energy: -69.747475 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -16.608 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: 3 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -240.116170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.116170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.347757 (E_RNA) where: Base-Base interactions energy: -157.329 where: short stacking energy: -69.380 Base-Backbone interact. energy: 0.405 local terms energy: -83.987771 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -16.993 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -24.106 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -215.328969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.328969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.869263 (E_RNA) where: Base-Base interactions energy: -143.400 where: short stacking energy: -58.313 Base-Backbone interact. energy: -1.251 local terms energy: -71.461895 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -14.930 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -211.306393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.306393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.992215 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -56.272 Base-Backbone interact. energy: -0.401 local terms energy: -85.575994 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -199.331826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.331826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.609141 (E_RNA) where: Base-Base interactions energy: -140.292 where: short stacking energy: -57.302 Base-Backbone interact. energy: 0.169 local terms energy: -59.486449 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -10.906 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -11.714 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: 423 Temperature: 1.221429 Total energy: -179.227747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.227747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.135815 (E_RNA) where: Base-Base interactions energy: -116.970 where: short stacking energy: -44.378 Base-Backbone interact. energy: 0.019 local terms energy: -63.184504 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -4.792 tors. eta vs tors. theta energy: -8.618 Dist. restrs. and SS energy: 0.908 (S_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: 1.285714 Total energy: -104.742676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.742676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.501142 (E_RNA) where: Base-Base interactions energy: -53.165 where: short stacking energy: -8.407 Base-Backbone interact. energy: -0.204 local terms energy: -57.132660 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 5.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -124.185012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.185012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.808327 (E_RNA) where: Base-Base interactions energy: -88.106 where: short stacking energy: -41.912 Base-Backbone interact. energy: -0.494 local terms energy: -45.208557 where: bonds (distance) C4'-P energy: -8.660 bonds (distance) P-C4' energy: -10.266 flat angles C4'-P-C4' energy: -11.817 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -4.839 Dist. restrs. and SS energy: 9.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -229.226063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.226063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.436675 (E_RNA) where: Base-Base interactions energy: -146.594 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.188 local terms energy: -82.654705 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -17.483 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: 8 ===================================== Write number: 424 Temperature: 0.964286 Total energy: -228.189446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.189446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.347531 (E_RNA) where: Base-Base interactions energy: -150.855 where: short stacking energy: -64.357 Base-Backbone interact. energy: -0.285 local terms energy: -77.208412 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -212.204215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.204215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.292980 (E_RNA) where: Base-Base interactions energy: -140.135 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.246 local terms energy: -73.981958 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.069 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -204.848174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.848174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.251711 (E_RNA) where: Base-Base interactions energy: -137.034 where: short stacking energy: -50.477 Base-Backbone interact. energy: -0.305 local terms energy: -67.927703 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -15.054 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -197.689233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.689233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.594765 (E_RNA) where: Base-Base interactions energy: -141.639 where: short stacking energy: -58.157 Base-Backbone interact. energy: -0.267 local terms energy: -56.689578 where: bonds (distance) C4'-P energy: -8.251 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -13.445 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -168.038822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.038822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.436697 (E_RNA) where: Base-Base interactions energy: -123.129 where: short stacking energy: -41.811 Base-Backbone interact. energy: 1.202 local terms energy: -46.509180 where: bonds (distance) C4'-P energy: -9.879 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -4.214 flat angles P-C4'-P energy: -6.534 tors. eta vs tors. theta energy: -10.303 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: 1 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -116.110001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.110001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.855202 (E_RNA) where: Base-Base interactions energy: -79.545 where: short stacking energy: -27.963 Base-Backbone interact. energy: -0.764 local terms energy: -42.546723 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -4.920 flat angles C4'-P-C4' energy: -7.426 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -2.094 Dist. restrs. and SS energy: 6.745 (S_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: 424 Temperature: 1.350000 Total energy: -89.683316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.683316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.718684 (E_RNA) where: Base-Base interactions energy: -54.028 where: short stacking energy: -16.267 Base-Backbone interact. energy: 0.780 local terms energy: -46.889110 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -7.007 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: 3.319 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -236.929943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.929943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.321383 (E_RNA) where: Base-Base interactions energy: -152.063 where: short stacking energy: -69.453 Base-Backbone interact. energy: -0.131 local terms energy: -85.128042 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -21.598 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: 2, replica: 7 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -212.473083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.473083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.619728 (E_RNA) where: Base-Base interactions energy: -139.063 where: short stacking energy: -58.391 Base-Backbone interact. energy: -0.329 local terms energy: -74.602734 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -230.119127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.119127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.631300 (E_RNA) where: Base-Base interactions energy: -154.237 where: short stacking energy: -68.527 Base-Backbone interact. energy: -0.413 local terms energy: -75.981731 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -213.181023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.181023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.322823 (E_RNA) where: Base-Base interactions energy: -138.046 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.296 local terms energy: -74.980520 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.517 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -18.400 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: 425 Temperature: 1.157143 Total energy: -203.167084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.167084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.281524 (E_RNA) where: Base-Base interactions energy: -141.790 where: short stacking energy: -56.776 Base-Backbone interact. energy: -0.173 local terms energy: -62.551004 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -14.785 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -176.665262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.665262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.378218 (E_RNA) where: Base-Base interactions energy: -109.066 where: short stacking energy: -49.303 Base-Backbone interact. energy: -0.681 local terms energy: -68.631499 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -14.180 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -158.349902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.349902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.325904 (E_RNA) where: Base-Base interactions energy: -106.712 where: short stacking energy: -37.141 Base-Backbone interact. energy: 0.305 local terms energy: -57.918610 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -7.482 Dist. restrs. and SS energy: 5.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -107.772460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.772460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.495885 (E_RNA) where: Base-Base interactions energy: -79.184 where: short stacking energy: -26.882 Base-Backbone interact. energy: 1.913 local terms energy: -38.257884 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -4.604 flat angles P-C4'-P energy: -5.590 tors. eta vs tors. theta energy: -3.788 Dist. restrs. and SS energy: 5.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.033 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -233.562680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.562680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.620038 (E_RNA) where: Base-Base interactions energy: -153.198 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.243 local terms energy: -81.670968 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -18.852 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -209.836855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.836855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.339832 (E_RNA) where: Base-Base interactions energy: -145.229 where: short stacking energy: -60.949 Base-Backbone interact. energy: 1.187 local terms energy: -67.555565 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -220.554824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.554824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.736533 (E_RNA) where: Base-Base interactions energy: -145.192 where: short stacking energy: -62.131 Base-Backbone interact. energy: -0.277 local terms energy: -75.451877 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -214.180456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.180456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.443794 (E_RNA) where: Base-Base interactions energy: -140.204 where: short stacking energy: -59.954 Base-Backbone interact. energy: -0.353 local terms energy: -73.886844 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -16.236 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: 426 Temperature: 1.157143 Total energy: -193.890763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.890763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.142284 (E_RNA) where: Base-Base interactions energy: -126.834 where: short stacking energy: -49.963 Base-Backbone interact. energy: -0.621 local terms energy: -66.687908 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -15.598 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -8.931 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: 4 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -157.766969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.766969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.632243 (E_RNA) where: Base-Base interactions energy: -92.121 where: short stacking energy: -29.796 Base-Backbone interact. energy: -0.313 local terms energy: -67.197907 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -7.965 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -166.208457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.208457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.390864 (E_RNA) where: Base-Base interactions energy: -107.708 where: short stacking energy: -45.877 Base-Backbone interact. energy: -0.286 local terms energy: -61.396735 where: bonds (distance) C4'-P energy: -12.660 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -9.791 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 3.182 (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: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -99.676929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.676929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.168628 (E_RNA) where: Base-Base interactions energy: -58.575 where: short stacking energy: -14.075 Base-Backbone interact. energy: -0.356 local terms energy: -45.952313 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -2.130 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -234.262643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.262643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.356072 (E_RNA) where: Base-Base interactions energy: -160.560 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.389 local terms energy: -73.632967 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -13.581 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -19.590 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -233.255753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.255753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.802192 (E_RNA) where: Base-Base interactions energy: -155.504 where: short stacking energy: -64.428 Base-Backbone interact. energy: -0.365 local terms energy: -77.933120 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -17.019 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -195.011180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.011180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.132682 (E_RNA) where: Base-Base interactions energy: -132.423 where: short stacking energy: -47.488 Base-Backbone interact. energy: -0.455 local terms energy: -63.752443 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -11.540 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -6.182 tors. eta vs tors. theta energy: -12.806 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -218.775172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.775172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.944150 (E_RNA) where: Base-Base interactions energy: -152.244 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.504 local terms energy: -66.196311 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -18.019 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.157143 Total energy: -195.531456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.531456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.739886 (E_RNA) where: Base-Base interactions energy: -133.106 where: short stacking energy: -49.979 Base-Backbone interact. energy: -0.172 local terms energy: -63.092156 where: bonds (distance) C4'-P energy: -7.181 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -8.048 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -191.046222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.046222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.339835 (E_RNA) where: Base-Base interactions energy: -133.141 where: short stacking energy: -51.114 Base-Backbone interact. energy: -0.561 local terms energy: -57.992626 where: bonds (distance) C4'-P energy: -11.310 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -11.477 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -144.278119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.278119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.190384 (E_RNA) where: Base-Base interactions energy: -99.212 where: short stacking energy: -36.596 Base-Backbone interact. energy: 0.168 local terms energy: -51.146289 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -9.509 flat angles P-C4'-P energy: -7.775 tors. eta vs tors. theta energy: -6.228 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -88.777237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.777237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.054629 (E_RNA) where: Base-Base interactions energy: -57.337 where: short stacking energy: -28.591 Base-Backbone interact. energy: -0.404 local terms energy: -44.388315 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -6.931 flat angles C4'-P-C4' energy: -9.499 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 13.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -241.007494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.007494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.125229 (E_RNA) where: Base-Base interactions energy: -159.204 where: short stacking energy: -69.430 Base-Backbone interact. energy: 0.224 local terms energy: -82.145491 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -17.892 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -239.566168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.566168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.763496 (E_RNA) where: Base-Base interactions energy: -158.160 where: short stacking energy: -74.163 Base-Backbone interact. energy: -0.496 local terms energy: -81.822984 where: bonds (distance) C4'-P energy: -12.555 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -218.824300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.824300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.965369 (E_RNA) where: Base-Base interactions energy: -150.906 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.628 local terms energy: -67.886439 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -201.766536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.766536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.200549 (E_RNA) where: Base-Base interactions energy: -141.393 where: short stacking energy: -57.838 Base-Backbone interact. energy: 0.467 local terms energy: -62.355680 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -9.121 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -194.234775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.234775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.394516 (E_RNA) where: Base-Base interactions energy: -128.995 where: short stacking energy: -45.694 Base-Backbone interact. energy: -0.306 local terms energy: -65.093484 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -12.150 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -189.444844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.444844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.590753 (E_RNA) where: Base-Base interactions energy: -122.044 where: short stacking energy: -47.972 Base-Backbone interact. energy: 0.302 local terms energy: -70.095157 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -144.258932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.258932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.947955 (E_RNA) where: Base-Base interactions energy: -93.207 where: short stacking energy: -36.202 Base-Backbone interact. energy: 0.423 local terms energy: -57.163939 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -8.261 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -5.629 Dist. restrs. and SS energy: 5.689 (S_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: 428 Temperature: 1.350000 Total energy: -69.555153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.555153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.510895 (E_RNA) where: Base-Base interactions energy: -38.099 where: short stacking energy: -16.875 Base-Backbone interact. energy: -0.530 local terms energy: -48.193080 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 15.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -237.316675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.316675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.924281 (E_RNA) where: Base-Base interactions energy: -152.719 where: short stacking energy: -62.799 Base-Backbone interact. energy: -0.418 local terms energy: -84.787105 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 429 Temperature: 0.964286 Total energy: -230.579240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.579240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.536502 (E_RNA) where: Base-Base interactions energy: -151.233 where: short stacking energy: -67.629 Base-Backbone interact. energy: -0.572 local terms energy: -79.732120 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -11.523 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -226.948896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.948896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.218488 (E_RNA) where: Base-Base interactions energy: -145.298 where: short stacking energy: -63.270 Base-Backbone interact. energy: -0.271 local terms energy: -81.649392 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -19.664 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: 2 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -212.025672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.025672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.740564 (E_RNA) where: Base-Base interactions energy: -132.102 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.573 local terms energy: -80.322132 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -9.302 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -182.722834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.722834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.409999 (E_RNA) where: Base-Base interactions energy: -119.396 where: short stacking energy: -41.616 Base-Backbone interact. energy: -0.232 local terms energy: -65.286634 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -9.739 flat angles P-C4'-P energy: -9.899 tors. eta vs tors. theta energy: -12.298 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -152.645446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.645446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.831400 (E_RNA) where: Base-Base interactions energy: -95.758 where: short stacking energy: -29.525 Base-Backbone interact. energy: -0.455 local terms energy: -59.618657 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -7.134 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -3.254 Dist. restrs. and SS energy: 3.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -171.374866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.374866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.021192 (E_RNA) where: Base-Base interactions energy: -123.361 where: short stacking energy: -41.542 Base-Backbone interact. energy: -0.579 local terms energy: -50.115311 where: bonds (distance) C4'-P energy: -11.493 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -10.582 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -120.672503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.672503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.145372 (E_RNA) where: Base-Base interactions energy: -73.338 where: short stacking energy: -25.420 Base-Backbone interact. energy: -0.377 local terms energy: -53.336605 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -5.868 flat angles P-C4'-P energy: -3.785 tors. eta vs tors. theta energy: -9.512 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -230.254584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.254584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.539046 (E_RNA) where: Base-Base interactions energy: -150.066 where: short stacking energy: -64.921 Base-Backbone interact. energy: -0.250 local terms energy: -80.222802 where: bonds (distance) C4'-P energy: -14.532 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -18.204 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -17.185 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: 8 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -224.017807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.017807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.220635 (E_RNA) where: Base-Base interactions energy: -146.976 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.389 local terms energy: -76.855370 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -19.086 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -217.984747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.984747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.227045 (E_RNA) where: Base-Base interactions energy: -143.138 where: short stacking energy: -58.769 Base-Backbone interact. energy: 0.459 local terms energy: -76.705202 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -222.647110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.647110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.710057 (E_RNA) where: Base-Base interactions energy: -143.693 where: short stacking energy: -56.210 Base-Backbone interact. energy: -0.184 local terms energy: -81.075914 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -164.705580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.705580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.377411 (E_RNA) where: Base-Base interactions energy: -109.571 where: short stacking energy: -41.511 Base-Backbone interact. energy: -0.274 local terms energy: -57.532137 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -10.967 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -7.819 Dist. restrs. and SS energy: 2.672 (S_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: 430 Temperature: 1.221429 Total energy: -166.954309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.954309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.883001 (E_RNA) where: Base-Base interactions energy: -112.745 where: short stacking energy: -38.146 Base-Backbone interact. energy: -0.187 local terms energy: -55.951227 where: bonds (distance) C4'-P energy: -9.632 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -161.765795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.765795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.295262 (E_RNA) where: Base-Base interactions energy: -118.373 where: short stacking energy: -41.570 Base-Backbone interact. energy: 1.983 local terms energy: -48.125974 where: bonds (distance) C4'-P energy: -13.444 bonds (distance) P-C4' energy: -9.119 flat angles C4'-P-C4' energy: -6.570 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -7.506 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -115.035851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.035851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.828605 (E_RNA) where: Base-Base interactions energy: -82.185 where: short stacking energy: -27.208 Base-Backbone interact. energy: -0.411 local terms energy: -44.232393 where: bonds (distance) C4'-P energy: -9.117 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -9.825 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: 0.911 Dist. restrs. and SS energy: 11.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -223.739925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.739925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.820938 (E_RNA) where: Base-Base interactions energy: -147.248 where: short stacking energy: -58.441 Base-Backbone interact. energy: -0.330 local terms energy: -76.337351 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: -16.895 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -212.412800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.412800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.529882 (E_RNA) where: Base-Base interactions energy: -138.313 where: short stacking energy: -54.170 Base-Backbone interact. energy: -0.743 local terms energy: -75.539547 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -226.582672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.582672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.202450 (E_RNA) where: Base-Base interactions energy: -156.407 where: short stacking energy: -68.076 Base-Backbone interact. energy: -0.466 local terms energy: -71.633902 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -220.729368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.729368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.177611 (E_RNA) where: Base-Base interactions energy: -147.364 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.220 local terms energy: -73.891342 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -164.879745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.879745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.051138 (E_RNA) where: Base-Base interactions energy: -103.123 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.524 local terms energy: -66.446150 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -14.187 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 5.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -143.342106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.342106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.975320 (E_RNA) where: Base-Base interactions energy: -94.508 where: short stacking energy: -42.231 Base-Backbone interact. energy: -0.327 local terms energy: -54.140942 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -10.136 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 5.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -170.196807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.196807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.243117 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -37.342 Base-Backbone interact. energy: -0.030 local terms energy: -59.670313 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -9.758 flat angles C4'-P-C4' energy: -7.615 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -125.866524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.866524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.976949 (E_RNA) where: Base-Base interactions energy: -77.516 where: short stacking energy: -28.440 Base-Backbone interact. energy: -0.319 local terms energy: -55.248722 where: bonds (distance) C4'-P energy: -14.862 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -6.894 Dist. restrs. and SS energy: 7.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -240.117165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.117165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.123385 (E_RNA) where: Base-Base interactions energy: -161.813 where: short stacking energy: -72.857 Base-Backbone interact. energy: -0.164 local terms energy: -79.146404 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -16.990 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -201.410603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.410603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.515983 (E_RNA) where: Base-Base interactions energy: -124.122 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.549 local terms energy: -78.748032 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -230.352844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.352844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.485763 (E_RNA) where: Base-Base interactions energy: -152.188 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.248 local terms energy: -80.704990 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -20.163 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.656 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -212.632121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.632121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.017585 (E_RNA) where: Base-Base interactions energy: -137.534 where: short stacking energy: -61.610 Base-Backbone interact. energy: -0.338 local terms energy: -75.431195 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -14.873 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -18.887 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -157.814861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.814861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.731686 (E_RNA) where: Base-Base interactions energy: -104.422 where: short stacking energy: -40.708 Base-Backbone interact. energy: -0.072 local terms energy: -56.238583 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -9.560 flat angles P-C4'-P energy: -4.749 tors. eta vs tors. theta energy: -7.504 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -160.753916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.753916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.323989 (E_RNA) where: Base-Base interactions energy: -112.516 where: short stacking energy: -44.108 Base-Backbone interact. energy: -0.442 local terms energy: -54.365254 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -9.127 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -3.542 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -151.905724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.905724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.268747 (E_RNA) where: Base-Base interactions energy: -104.334 where: short stacking energy: -39.093 Base-Backbone interact. energy: -0.330 local terms energy: -51.068609 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -8.163 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 3.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -146.128439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.128439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.543779 (E_RNA) where: Base-Base interactions energy: -89.273 where: short stacking energy: -35.138 Base-Backbone interact. energy: -0.418 local terms energy: -58.852324 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.070 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 2.415 (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: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -230.027888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.027888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.196285 (E_RNA) where: Base-Base interactions energy: -150.491 where: short stacking energy: -66.511 Base-Backbone interact. energy: -0.236 local terms energy: -79.469456 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -13.157 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: 3 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -244.373558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.373558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.541902 (E_RNA) where: Base-Base interactions energy: -157.957 where: short stacking energy: -71.663 Base-Backbone interact. energy: -0.261 local terms energy: -86.667956 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -7.093 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -205.778629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.778629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.881827 (E_RNA) where: Base-Base interactions energy: -135.317 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.309 local terms energy: -71.316677 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -222.480562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.480562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.888735 (E_RNA) where: Base-Base interactions energy: -143.467 where: short stacking energy: -56.054 Base-Backbone interact. energy: -0.442 local terms energy: -79.563538 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -180.512602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.512602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.127597 (E_RNA) where: Base-Base interactions energy: -120.563 where: short stacking energy: -48.595 Base-Backbone interact. energy: 1.409 local terms energy: -63.973744 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -8.292 tors. eta vs tors. theta energy: -8.866 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -157.863450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.863450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.223455 (E_RNA) where: Base-Base interactions energy: -104.519 where: short stacking energy: -31.079 Base-Backbone interact. energy: 1.152 local terms energy: -57.856889 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -6.106 tors. eta vs tors. theta energy: -8.441 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -150.576905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.576905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.772451 (E_RNA) where: Base-Base interactions energy: -99.019 where: short stacking energy: -31.738 Base-Backbone interact. energy: -0.298 local terms energy: -52.909237 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -10.254 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -8.085 tors. eta vs tors. theta energy: -6.242 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -135.841690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.841690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.508635 (E_RNA) where: Base-Base interactions energy: -90.843 where: short stacking energy: -36.189 Base-Backbone interact. energy: 0.602 local terms energy: -51.445906 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -1.822 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -235.470503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.470503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.609789 (E_RNA) where: Base-Base interactions energy: -151.619 where: short stacking energy: -67.617 Base-Backbone interact. energy: -0.512 local terms energy: -84.021622 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -9.251 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -227.549811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.549811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.567785 (E_RNA) where: Base-Base interactions energy: -153.569 where: short stacking energy: -65.745 Base-Backbone interact. energy: -0.145 local terms energy: -73.853574 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -14.179 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -16.034 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: 8 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -214.984239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.984239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.267814 (E_RNA) where: Base-Base interactions energy: -144.695 where: short stacking energy: -53.966 Base-Backbone interact. energy: 0.332 local terms energy: -71.900862 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -212.563704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.563704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.813342 (E_RNA) where: Base-Base interactions energy: -139.169 where: short stacking energy: -55.704 Base-Backbone interact. energy: -0.490 local terms energy: -74.215539 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -156.669237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.669237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.370445 (E_RNA) where: Base-Base interactions energy: -102.719 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.168 local terms energy: -60.037757 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -6.693 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -3.515 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -163.632849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.632849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.156778 (E_RNA) where: Base-Base interactions energy: -108.773 where: short stacking energy: -40.538 Base-Backbone interact. energy: -0.125 local terms energy: -56.405480 where: bonds (distance) C4'-P energy: -14.924 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -8.840 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -148.473124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.473124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.087926 (E_RNA) where: Base-Base interactions energy: -104.237 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.214 local terms energy: -50.974261 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -13.527 flat angles C4'-P-C4' energy: -9.529 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -5.796 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.338 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -152.857709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.857709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.684720 (E_RNA) where: Base-Base interactions energy: -86.771 where: short stacking energy: -36.947 Base-Backbone interact. energy: -1.124 local terms energy: -70.790051 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -9.866 Dist. restrs. and SS energy: 5.827 (S_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: 435 Temperature: 0.900000 Total energy: -247.550632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.550632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.678355 (E_RNA) where: Base-Base interactions energy: -171.369 where: short stacking energy: -80.231 Base-Backbone interact. energy: -0.344 local terms energy: -75.965802 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -244.192868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.192868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.305275 (E_RNA) where: Base-Base interactions energy: -162.479 where: short stacking energy: -70.009 Base-Backbone interact. energy: -0.398 local terms energy: -81.428004 where: bonds (distance) C4'-P energy: -10.509 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -207.098890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.098890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.822404 (E_RNA) where: Base-Base interactions energy: -137.023 where: short stacking energy: -57.189 Base-Backbone interact. energy: -0.568 local terms energy: -70.231884 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -10.971 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -17.131 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -211.295440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.295440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.592621 (E_RNA) where: Base-Base interactions energy: -138.994 where: short stacking energy: -57.535 Base-Backbone interact. energy: 1.713 local terms energy: -74.510342 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -9.341 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -15.072 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.157143 Total energy: -149.728724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.728724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.962882 (E_RNA) where: Base-Base interactions energy: -101.942 where: short stacking energy: -36.394 Base-Backbone interact. energy: -0.032 local terms energy: -52.225932 where: bonds (distance) C4'-P energy: -12.654 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -6.351 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -154.897589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.512624 (E_RNA) where: Base-Base interactions energy: -98.551 where: short stacking energy: -41.243 Base-Backbone interact. energy: -0.145 local terms energy: -60.816677 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -7.830 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -10.154 Dist. restrs. and SS energy: 4.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -157.237458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.237458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.321170 (E_RNA) where: Base-Base interactions energy: -105.411 where: short stacking energy: -32.572 Base-Backbone interact. energy: -0.755 local terms energy: -55.155313 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -7.851 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -5.479 Dist. restrs. and SS energy: 4.084 (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: 435 Temperature: 1.350000 Total energy: -129.974186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.974186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.279159 (E_RNA) where: Base-Base interactions energy: -85.426 where: short stacking energy: -32.056 Base-Backbone interact. energy: 0.883 local terms energy: -52.735316 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -12.551 flat angles C4'-P-C4' energy: -7.070 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -5.581 Dist. restrs. and SS energy: 7.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -242.332111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.332111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.557464 (E_RNA) where: Base-Base interactions energy: -157.033 where: short stacking energy: -64.108 Base-Backbone interact. energy: -0.385 local terms energy: -85.182124 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -228.452670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.452670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.635643 (E_RNA) where: Base-Base interactions energy: -147.628 where: short stacking energy: -60.423 Base-Backbone interact. energy: 0.368 local terms energy: -81.787601 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -17.439 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -209.546120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.546120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.817215 (E_RNA) where: Base-Base interactions energy: -143.765 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.334 local terms energy: -67.754643 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -14.528 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -218.012101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.012101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.200405 (E_RNA) where: Base-Base interactions energy: -145.263 where: short stacking energy: -60.468 Base-Backbone interact. energy: -0.429 local terms energy: -73.044932 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -13.293 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -14.563 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.157143 Total energy: -137.622834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.622834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.338663 (E_RNA) where: Base-Base interactions energy: -98.149 where: short stacking energy: -34.907 Base-Backbone interact. energy: 0.415 local terms energy: -43.829759 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -9.880 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: 0.938 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -149.483491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.483491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.106686 (E_RNA) where: Base-Base interactions energy: -104.121 where: short stacking energy: -36.828 Base-Backbone interact. energy: -0.420 local terms energy: -49.708541 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -16.556 flat angles P-C4'-P energy: -6.844 tors. eta vs tors. theta energy: -3.084 Dist. restrs. and SS energy: 3.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -159.349128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.349128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.937808 (E_RNA) where: Base-Base interactions energy: -112.835 where: short stacking energy: -41.528 Base-Backbone interact. energy: -0.541 local terms energy: -50.961754 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -13.519 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -3.487 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 4.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -131.079564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.079564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.521360 (E_RNA) where: Base-Base interactions energy: -101.874 where: short stacking energy: -30.026 Base-Backbone interact. energy: 4.162 local terms energy: -34.809385 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -2.432 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -238.146837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.146837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.413827 (E_RNA) where: Base-Base interactions energy: -155.438 where: short stacking energy: -62.897 Base-Backbone interact. energy: -0.346 local terms energy: -83.470262 where: bonds (distance) C4'-P energy: -10.831 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -19.880 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -231.091026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.091026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626512 (E_RNA) where: Base-Base interactions energy: -151.169 where: short stacking energy: -64.074 Base-Backbone interact. energy: -0.274 local terms energy: -80.183483 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -19.151 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -215.566943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.566943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.854176 (E_RNA) where: Base-Base interactions energy: -134.544 where: short stacking energy: -52.219 Base-Backbone interact. energy: 0.086 local terms energy: -83.236487 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -206.994865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.994865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.384172 (E_RNA) where: Base-Base interactions energy: -136.715 where: short stacking energy: -51.442 Base-Backbone interact. energy: -0.716 local terms energy: -69.953107 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -14.779 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -128.236641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.236641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.964009 (E_RNA) where: Base-Base interactions energy: -89.456 where: short stacking energy: -36.832 Base-Backbone interact. energy: 1.151 local terms energy: -54.634796 where: bonds (distance) C4'-P energy: -14.011 bonds (distance) P-C4' energy: -12.406 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 12.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.977 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -152.160720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.160720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.530368 (E_RNA) where: Base-Base interactions energy: -104.307 where: short stacking energy: -40.598 Base-Backbone interact. energy: -0.026 local terms energy: -54.633189 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -6.093 flat angles P-C4'-P energy: -4.481 tors. eta vs tors. theta energy: -11.370 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -137.078602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.078602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.014213 (E_RNA) where: Base-Base interactions energy: -85.396 where: short stacking energy: -30.598 Base-Backbone interact. energy: -0.748 local terms energy: -55.899234 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -8.829 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -120.490202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.490202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.294910 (E_RNA) where: Base-Base interactions energy: -86.156 where: short stacking energy: -28.677 Base-Backbone interact. energy: 1.674 local terms energy: -41.813437 where: bonds (distance) C4'-P energy: -10.738 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -8.542 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 5.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -231.660081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.660081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.714373 (E_RNA) where: Base-Base interactions energy: -154.887 where: short stacking energy: -66.677 Base-Backbone interact. energy: -0.033 local terms energy: -81.084720 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -223.330387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.330387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.341802 (E_RNA) where: Base-Base interactions energy: -140.084 where: short stacking energy: -49.371 Base-Backbone interact. energy: -0.459 local terms energy: -82.799627 where: bonds (distance) C4'-P energy: -14.791 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -221.033630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.033630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.211119 (E_RNA) where: Base-Base interactions energy: -144.991 where: short stacking energy: -62.312 Base-Backbone interact. energy: -0.388 local terms energy: -76.110259 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: -15.312 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -206.287791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.287791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.688662 (E_RNA) where: Base-Base interactions energy: -135.537 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.731 local terms energy: -70.421027 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -14.760 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -158.377878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.377878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.459903 (E_RNA) where: Base-Base interactions energy: -113.880 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.042 local terms energy: -57.538140 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -15.169 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -6.425 Dist. restrs. and SS energy: 13.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -168.365962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.365962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.046746 (E_RNA) where: Base-Base interactions energy: -105.621 where: short stacking energy: -42.210 Base-Backbone interact. energy: -0.222 local terms energy: -64.204260 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -8.374 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -111.641416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.641416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.635169 (E_RNA) where: Base-Base interactions energy: -66.976 where: short stacking energy: -26.389 Base-Backbone interact. energy: -1.039 local terms energy: -51.175593 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -12.076 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 6.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -138.881308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.881308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.659915 (E_RNA) where: Base-Base interactions energy: -87.710 where: short stacking energy: -32.582 Base-Backbone interact. energy: -0.636 local terms energy: -57.314052 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -9.445 Dist. restrs. and SS energy: 6.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -229.941056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.941056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.413520 (E_RNA) where: Base-Base interactions energy: -151.518 where: short stacking energy: -61.969 Base-Backbone interact. energy: -0.709 local terms energy: -78.191065 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -16.855 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -231.204019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.204019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.214075 (E_RNA) where: Base-Base interactions energy: -145.493 where: short stacking energy: -58.085 Base-Backbone interact. energy: -0.870 local terms energy: -84.951685 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -210.203787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.203787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.447911 (E_RNA) where: Base-Base interactions energy: -138.886 where: short stacking energy: -54.689 Base-Backbone interact. energy: -0.196 local terms energy: -71.385892 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -8.193 tors. eta vs tors. theta energy: -11.974 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.092857 Total energy: -197.616714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.616714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.705347 (E_RNA) where: Base-Base interactions energy: -136.907 where: short stacking energy: -53.130 Base-Backbone interact. energy: -0.667 local terms energy: -62.791055 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -9.555 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -12.752 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -143.071008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.071008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.232332 (E_RNA) where: Base-Base interactions energy: -89.631 where: short stacking energy: -33.651 Base-Backbone interact. energy: -0.157 local terms energy: -55.444309 where: bonds (distance) C4'-P energy: -9.883 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -168.467276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.467276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.932701 (E_RNA) where: Base-Base interactions energy: -114.682 where: short stacking energy: -45.207 Base-Backbone interact. energy: -0.383 local terms energy: -57.867818 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -11.830 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -11.447 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: 7, replica: 1 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -102.793820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.793820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.437809 (E_RNA) where: Base-Base interactions energy: -57.202 where: short stacking energy: -19.418 Base-Backbone interact. energy: -0.439 local terms energy: -61.765136 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 15.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -138.018065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.018065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.066580 (E_RNA) where: Base-Base interactions energy: -87.710 where: short stacking energy: -26.528 Base-Backbone interact. energy: -0.854 local terms energy: -52.322017 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -2.481 tors. eta vs tors. theta energy: -4.958 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.819 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -229.779008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.779008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.042656 (E_RNA) where: Base-Base interactions energy: -152.737 where: short stacking energy: -63.758 Base-Backbone interact. energy: -0.446 local terms energy: -76.859196 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -14.571 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: 440 Temperature: 0.964286 Total energy: -222.705068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.705068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.295079 (E_RNA) where: Base-Base interactions energy: -144.662 where: short stacking energy: -62.599 Base-Backbone interact. energy: -1.155 local terms energy: -77.582908 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -215.419649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.419649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.634798 (E_RNA) where: Base-Base interactions energy: -137.994 where: short stacking energy: -60.658 Base-Backbone interact. energy: -0.714 local terms energy: -80.537113 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -18.045 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.611 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -203.045462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.045462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.244242 (E_RNA) where: Base-Base interactions energy: -137.593 where: short stacking energy: -54.758 Base-Backbone interact. energy: 0.108 local terms energy: -65.925644 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -6.218 tors. eta vs tors. theta energy: -14.589 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -173.125193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.125193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.437635 (E_RNA) where: Base-Base interactions energy: -105.571 where: short stacking energy: -44.097 Base-Backbone interact. energy: -0.081 local terms energy: -71.785882 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 4.312 (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: 4 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -142.229659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.229659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.486965 (E_RNA) where: Base-Base interactions energy: -92.620 where: short stacking energy: -43.015 Base-Backbone interact. energy: -0.021 local terms energy: -53.846037 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -6.028 Dist. restrs. and SS energy: 4.257 (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: 7 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -137.369377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.369377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.653526 (E_RNA) where: Base-Base interactions energy: -81.284 where: short stacking energy: -26.073 Base-Backbone interact. energy: -0.766 local terms energy: -60.640714 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: 1.076 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -124.988244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.988244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.199825 (E_RNA) where: Base-Base interactions energy: -86.677 where: short stacking energy: -29.479 Base-Backbone interact. energy: 0.382 local terms energy: -44.659613 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -9.519 flat angles C4'-P-C4' energy: -10.786 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -3.678 Dist. restrs. and SS energy: 4.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -237.878067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.878067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.049800 (E_RNA) where: Base-Base interactions energy: -152.214 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.205 local terms energy: -85.630569 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -18.856 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -219.835446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.835446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.791425 (E_RNA) where: Base-Base interactions energy: -145.170 where: short stacking energy: -61.898 Base-Backbone interact. energy: 1.744 local terms energy: -78.365863 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -21.074 Dist. restrs. and SS energy: 1.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -210.636496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.636496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.536201 (E_RNA) where: Base-Base interactions energy: -139.711 where: short stacking energy: -62.153 Base-Backbone interact. energy: -0.930 local terms energy: -71.743671 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -17.963 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -210.647910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.647910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.939682 (E_RNA) where: Base-Base interactions energy: -148.906 where: short stacking energy: -60.667 Base-Backbone interact. energy: 0.368 local terms energy: -63.285793 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -165.713615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.713615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.499064 (E_RNA) where: Base-Base interactions energy: -108.523 where: short stacking energy: -35.729 Base-Backbone interact. energy: -0.156 local terms energy: -61.844052 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -4.880 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -125.695559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.695559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.864880 (E_RNA) where: Base-Base interactions energy: -84.257 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.110 local terms energy: -48.498272 where: bonds (distance) C4'-P energy: -12.115 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -9.140 flat angles P-C4'-P energy: -4.652 tors. eta vs tors. theta energy: -8.157 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -114.105056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.105056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.332270 (E_RNA) where: Base-Base interactions energy: -71.065 where: short stacking energy: -19.405 Base-Backbone interact. energy: -1.135 local terms energy: -48.131573 where: bonds (distance) C4'-P energy: -9.483 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 6.227 (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: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -128.621232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.621232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.089035 (E_RNA) where: Base-Base interactions energy: -86.342 where: short stacking energy: -29.524 Base-Backbone interact. energy: -0.373 local terms energy: -48.544150 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -3.549 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 4.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.170 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -240.419196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.419196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.462689 (E_RNA) where: Base-Base interactions energy: -154.734 where: short stacking energy: -67.090 Base-Backbone interact. energy: -0.376 local terms energy: -85.352436 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -21.009 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: 5 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -228.128918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.128918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.560638 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.290 local terms energy: -77.108246 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -14.009 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -224.378223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.378223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.947681 (E_RNA) where: Base-Base interactions energy: -142.609 where: short stacking energy: -60.652 Base-Backbone interact. energy: 0.296 local terms energy: -82.978175 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -14.031 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -204.222275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.222275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.718791 (E_RNA) where: Base-Base interactions energy: -135.410 where: short stacking energy: -52.954 Base-Backbone interact. energy: -0.048 local terms energy: -69.773683 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -6.036 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -136.763873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.763873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.413940 (E_RNA) where: Base-Base interactions energy: -84.691 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.390 local terms energy: -56.567998 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -162.312934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.312934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.135958 (E_RNA) where: Base-Base interactions energy: -111.040 where: short stacking energy: -45.015 Base-Backbone interact. energy: 0.012 local terms energy: -55.222705 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -12.967 flat angles P-C4'-P energy: -7.133 tors. eta vs tors. theta energy: -6.434 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.285714 Total energy: -142.415099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.415099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.364174 (E_RNA) where: Base-Base interactions energy: -90.318 where: short stacking energy: -32.155 Base-Backbone interact. energy: -0.134 local terms energy: -61.587403 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -8.097 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 7.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.676 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -129.672383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.672383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.737877 (E_RNA) where: Base-Base interactions energy: -87.348 where: short stacking energy: -25.123 Base-Backbone interact. energy: -0.640 local terms energy: -45.750406 where: bonds (distance) C4'-P energy: -11.599 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 4.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -237.865781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.865781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.948335 (E_RNA) where: Base-Base interactions energy: -156.619 where: short stacking energy: -73.652 Base-Backbone interact. energy: -0.361 local terms energy: -81.012783 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -226.251875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.251875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.529804 (E_RNA) where: Base-Base interactions energy: -146.183 where: short stacking energy: -61.844 Base-Backbone interact. energy: -0.470 local terms energy: -79.876636 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.663 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -16.669 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.028571 Total energy: -220.255121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.255121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.781766 (E_RNA) where: Base-Base interactions energy: -144.337 where: short stacking energy: -61.009 Base-Backbone interact. energy: -0.603 local terms energy: -76.638199 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -8.532 tors. eta vs tors. theta energy: -15.075 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -196.347137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.347137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.103468 (E_RNA) where: Base-Base interactions energy: -125.898 where: short stacking energy: -44.485 Base-Backbone interact. energy: -0.437 local terms energy: -71.841790 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -15.453 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -168.971847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.971847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.946087 (E_RNA) where: Base-Base interactions energy: -108.270 where: short stacking energy: -36.382 Base-Backbone interact. energy: -0.386 local terms energy: -64.837566 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -16.419 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -6.310 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -138.824179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.824179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.741235 (E_RNA) where: Base-Base interactions energy: -85.459 where: short stacking energy: -29.815 Base-Backbone interact. energy: -0.465 local terms energy: -56.817376 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -6.297 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -138.015759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.015759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.270336 (E_RNA) where: Base-Base interactions energy: -89.347 where: short stacking energy: -40.862 Base-Backbone interact. energy: -0.320 local terms energy: -56.185469 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -5.361 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 7.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -94.485539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.485539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.412221 (E_RNA) where: Base-Base interactions energy: -50.417 where: short stacking energy: -36.003 Base-Backbone interact. energy: -0.707 local terms energy: -52.288767 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -237.889092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.889092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.077236 (E_RNA) where: Base-Base interactions energy: -152.603 where: short stacking energy: -61.907 Base-Backbone interact. energy: -0.323 local terms energy: -85.434536 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -14.360 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -21.550 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -225.434652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.434652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.459038 (E_RNA) where: Base-Base interactions energy: -144.528 where: short stacking energy: -56.785 Base-Backbone interact. energy: -0.102 local terms energy: -80.829612 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -17.618 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: 2 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -200.084438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.084438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.994474 (E_RNA) where: Base-Base interactions energy: -126.567 where: short stacking energy: -52.508 Base-Backbone interact. energy: -0.474 local terms energy: -76.019898 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -10.923 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -18.067 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -209.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.391622 (E_RNA) where: Base-Base interactions energy: -144.194 where: short stacking energy: -57.543 Base-Backbone interact. energy: -0.437 local terms energy: -64.835983 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -12.687 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -12.302 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -168.187958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.187958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.829148 (E_RNA) where: Base-Base interactions energy: -106.752 where: short stacking energy: -36.138 Base-Backbone interact. energy: -0.309 local terms energy: -66.721645 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -146.025980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.025980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.885828 (E_RNA) where: Base-Base interactions energy: -103.845 where: short stacking energy: -33.655 Base-Backbone interact. energy: -0.500 local terms energy: -46.229574 where: bonds (distance) C4'-P energy: -12.393 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -7.810 flat angles P-C4'-P energy: -3.032 tors. eta vs tors. theta energy: -6.281 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -141.214068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.214068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.634265 (E_RNA) where: Base-Base interactions energy: -97.537 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.631 local terms energy: -49.181822 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -10.003 flat angles C4'-P-C4' energy: -13.025 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -122.983120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.983120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.557344 (E_RNA) where: Base-Base interactions energy: -73.073 where: short stacking energy: -25.546 Base-Backbone interact. energy: 1.536 local terms energy: -58.622288 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -8.682 Dist. restrs. and SS energy: 6.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -232.864645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.864645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.060185 (E_RNA) where: Base-Base interactions energy: -151.813 where: short stacking energy: -66.944 Base-Backbone interact. energy: 0.994 local terms energy: -82.241137 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -21.150 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: 5 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -218.649759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.649759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.765230 (E_RNA) where: Base-Base interactions energy: -147.078 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.205 local terms energy: -71.482063 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -7.186 tors. eta vs tors. theta energy: -13.175 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -201.513767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.513767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.689588 (E_RNA) where: Base-Base interactions energy: -126.837 where: short stacking energy: -49.734 Base-Backbone interact. energy: -0.458 local terms energy: -75.148638 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -14.588 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.092857 Total energy: -202.582558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.582558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.947392 (E_RNA) where: Base-Base interactions energy: -141.773 where: short stacking energy: -55.544 Base-Backbone interact. energy: 0.367 local terms energy: -62.425881 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -155.873248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.873248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.444291 (E_RNA) where: Base-Base interactions energy: -98.943 where: short stacking energy: -30.672 Base-Backbone interact. energy: -0.286 local terms energy: -61.728490 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 3.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -157.323331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.323331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.257091 (E_RNA) where: Base-Base interactions energy: -114.683 where: short stacking energy: -27.060 Base-Backbone interact. energy: -0.135 local terms energy: -47.158964 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -7.030 flat angles P-C4'-P energy: -7.302 tors. eta vs tors. theta energy: -5.461 Dist. restrs. and SS energy: 3.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -142.562808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.562808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.461133 (E_RNA) where: Base-Base interactions energy: -85.522 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.547 local terms energy: -59.391841 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -6.800 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 2.898 (S_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: 445 Temperature: 1.350000 Total energy: -121.967928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.967928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.412648 (E_RNA) where: Base-Base interactions energy: -78.335 where: short stacking energy: -25.171 Base-Backbone interact. energy: -0.960 local terms energy: -51.886515 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -8.667 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -5.757 Dist. restrs. and SS energy: 7.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -236.447290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.447290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.625320 (E_RNA) where: Base-Base interactions energy: -164.867 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.331 local terms energy: -71.745371 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.853 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -229.038739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.038739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.149054 (E_RNA) where: Base-Base interactions energy: -143.946 where: short stacking energy: -62.656 Base-Backbone interact. energy: -0.212 local terms energy: -84.990974 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -19.564 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -16.950 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: 446 Temperature: 1.028571 Total energy: -221.599384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.599384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.042492 (E_RNA) where: Base-Base interactions energy: -144.827 where: short stacking energy: -58.766 Base-Backbone interact. energy: -0.454 local terms energy: -76.844979 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: -15.725 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -207.217628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.217628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.283877 (E_RNA) where: Base-Base interactions energy: -143.621 where: short stacking energy: -53.436 Base-Backbone interact. energy: -0.415 local terms energy: -63.709011 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -13.240 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -170.354496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.354496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.096669 (E_RNA) where: Base-Base interactions energy: -112.868 where: short stacking energy: -39.383 Base-Backbone interact. energy: -0.291 local terms energy: -60.322849 where: bonds (distance) C4'-P energy: -11.713 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -148.716070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.280090 (E_RNA) where: Base-Base interactions energy: -88.279 where: short stacking energy: -29.149 Base-Backbone interact. energy: -0.371 local terms energy: -64.629540 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -13.749 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 4.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -155.448517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.448517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.641795 (E_RNA) where: Base-Base interactions energy: -101.250 where: short stacking energy: -34.072 Base-Backbone interact. energy: -0.828 local terms energy: -57.475428 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -107.862235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.862235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.970308 (E_RNA) where: Base-Base interactions energy: -67.677 where: short stacking energy: -25.103 Base-Backbone interact. energy: -0.724 local terms energy: -48.569718 where: bonds (distance) C4'-P energy: -9.896 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 9.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -237.234525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.234525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.321873 (E_RNA) where: Base-Base interactions energy: -153.451 where: short stacking energy: -63.204 Base-Backbone interact. energy: -0.276 local terms energy: -84.403119 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -17.323 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -237.163650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.163650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.550785 (E_RNA) where: Base-Base interactions energy: -158.290 where: short stacking energy: -67.281 Base-Backbone interact. energy: -0.261 local terms energy: -78.999526 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -9.371 tors. eta vs tors. theta energy: -18.690 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: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -216.463663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.463663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.552781 (E_RNA) where: Base-Base interactions energy: -146.984 where: short stacking energy: -55.087 Base-Backbone interact. energy: -0.506 local terms energy: -69.063365 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -12.311 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: 2 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -197.870441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.870441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.625923 (E_RNA) where: Base-Base interactions energy: -138.148 where: short stacking energy: -55.591 Base-Backbone interact. energy: -0.480 local terms energy: -60.182342 where: bonds (distance) C4'-P energy: -8.033 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -12.823 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.157143 Total energy: -164.069395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.069395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.890065 (E_RNA) where: Base-Base interactions energy: -109.465 where: short stacking energy: -37.315 Base-Backbone interact. energy: -0.126 local terms energy: -58.805008 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -4.401 Dist. restrs. and SS energy: 3.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -152.784826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.784826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.619634 (E_RNA) where: Base-Base interactions energy: -99.017 where: short stacking energy: -44.276 Base-Backbone interact. energy: -0.534 local terms energy: -57.143752 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -6.660 Dist. restrs. and SS energy: 3.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -152.809897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.809897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.075207 (E_RNA) where: Base-Base interactions energy: -101.627 where: short stacking energy: -28.062 Base-Backbone interact. energy: -0.129 local terms energy: -55.319554 where: bonds (distance) C4'-P energy: -11.115 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -4.133 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: 8, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -101.344136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.344136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.107166 (E_RNA) where: Base-Base interactions energy: -64.440 where: short stacking energy: -33.014 Base-Backbone interact. energy: -0.837 local terms energy: -44.830603 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -18.717 flat angles C4'-P-C4' energy: -11.244 flat angles P-C4'-P energy: 0.784 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 8.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -243.765557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.765557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.837413 (E_RNA) where: Base-Base interactions energy: -156.753 where: short stacking energy: -66.491 Base-Backbone interact. energy: -0.429 local terms energy: -86.655928 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -19.488 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -240.510015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.510015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.813544 (E_RNA) where: Base-Base interactions energy: -152.470 where: short stacking energy: -71.152 Base-Backbone interact. energy: -0.371 local terms energy: -87.972961 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -206.482930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.482930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.264890 (E_RNA) where: Base-Base interactions energy: -139.711 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.615 local terms energy: -66.937989 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -10.189 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -14.105 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -196.584009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.584009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.957317 (E_RNA) where: Base-Base interactions energy: -131.009 where: short stacking energy: -49.531 Base-Backbone interact. energy: -0.537 local terms energy: -66.643126 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -159.389394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.389394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.549537 (E_RNA) where: Base-Base interactions energy: -101.897 where: short stacking energy: -37.465 Base-Backbone interact. energy: 0.499 local terms energy: -61.500040 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -139.827795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.827795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.807212 (E_RNA) where: Base-Base interactions energy: -91.013 where: short stacking energy: -28.419 Base-Backbone interact. energy: 0.107 local terms energy: -53.759937 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -8.840 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -149.768734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.768734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.680506 (E_RNA) where: Base-Base interactions energy: -104.925 where: short stacking energy: -39.179 Base-Backbone interact. energy: -0.216 local terms energy: -50.539660 where: bonds (distance) C4'-P energy: -10.261 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -7.672 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -68.347879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.347879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.626326 (E_RNA) where: Base-Base interactions energy: -40.124 where: short stacking energy: -15.473 Base-Backbone interact. energy: -0.867 local terms energy: -44.634851 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -16.299 flat angles C4'-P-C4' energy: -6.837 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -2.701 Dist. restrs. and SS energy: 17.278 (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: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -236.939297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.939297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.058005 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -61.817 Base-Backbone interact. energy: -0.259 local terms energy: -82.658885 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -220.378602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.627223 (E_RNA) where: Base-Base interactions energy: -147.120 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.528 local terms energy: -72.979440 where: bonds (distance) C4'-P energy: -15.803 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 449 Temperature: 1.028571 Total energy: -205.305121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.305121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.841069 (E_RNA) where: Base-Base interactions energy: -140.667 where: short stacking energy: -56.089 Base-Backbone interact. energy: -0.255 local terms energy: -64.919001 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -15.844 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -184.647695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.647695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.359747 (E_RNA) where: Base-Base interactions energy: -123.946 where: short stacking energy: -52.058 Base-Backbone interact. energy: -0.434 local terms energy: -61.313474 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -12.305 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -162.832420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.832420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.680019 (E_RNA) where: Base-Base interactions energy: -105.236 where: short stacking energy: -38.580 Base-Backbone interact. energy: 0.026 local terms energy: -59.685483 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -152.490917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.490917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.481366 (E_RNA) where: Base-Base interactions energy: -100.915 where: short stacking energy: -34.421 Base-Backbone interact. energy: -0.499 local terms energy: -56.946059 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -15.800 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -7.182 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.879 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -144.060706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.060706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.371787 (E_RNA) where: Base-Base interactions energy: -96.958 where: short stacking energy: -39.167 Base-Backbone interact. energy: -0.352 local terms energy: -53.062368 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -13.689 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -4.264 Dist. restrs. and SS energy: 6.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -90.345113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.345113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.057784 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -22.075 Base-Backbone interact. energy: -0.130 local terms energy: -49.271918 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -11.131 flat angles P-C4'-P energy: -0.382 tors. eta vs tors. theta energy: -4.696 Dist. restrs. and SS energy: 10.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -242.000302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.000302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.230726 (E_RNA) where: Base-Base interactions energy: -159.654 where: short stacking energy: -76.168 Base-Backbone interact. energy: -0.272 local terms energy: -83.304328 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -22.344 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: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -232.830833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.830833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.872360 (E_RNA) where: Base-Base interactions energy: -150.500 where: short stacking energy: -60.103 Base-Backbone interact. energy: -0.331 local terms energy: -82.040935 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -15.353 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: 8 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -222.624214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.624214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.048479 (E_RNA) where: Base-Base interactions energy: -148.304 where: short stacking energy: -64.011 Base-Backbone interact. energy: -0.377 local terms energy: -74.367040 where: bonds (distance) C4'-P energy: -12.980 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -12.611 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: 2 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -186.850012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.850012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.879468 (E_RNA) where: Base-Base interactions energy: -119.043 where: short stacking energy: -47.279 Base-Backbone interact. energy: -0.458 local terms energy: -67.803608 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -3.090 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -159.599871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.599871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.379407 (E_RNA) where: Base-Base interactions energy: -113.410 where: short stacking energy: -42.158 Base-Backbone interact. energy: -0.531 local terms energy: -55.687329 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -13.277 flat angles P-C4'-P energy: -2.999 tors. eta vs tors. theta energy: -7.963 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.249 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -156.469970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.469970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.791174 (E_RNA) where: Base-Base interactions energy: -97.616 where: short stacking energy: -40.590 Base-Backbone interact. energy: -0.337 local terms energy: -64.781896 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -5.536 Dist. restrs. and SS energy: 3.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -141.330158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.330158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.734635 (E_RNA) where: Base-Base interactions energy: -94.235 where: short stacking energy: -33.190 Base-Backbone interact. energy: 0.364 local terms energy: -54.239968 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 5.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.376 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -71.306878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.306878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.533294 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -8.135 Base-Backbone interact. energy: -0.430 local terms energy: -41.768317 where: bonds (distance) C4'-P energy: -10.066 bonds (distance) P-C4' energy: -8.236 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -0.296 Dist. restrs. and SS energy: 9.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -246.740155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.740155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.803037 (E_RNA) where: Base-Base interactions energy: -160.716 where: short stacking energy: -69.193 Base-Backbone interact. energy: -0.321 local terms energy: -85.766261 where: bonds (distance) C4'-P energy: -18.117 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -21.313 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -222.775748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.775748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.228686 (E_RNA) where: Base-Base interactions energy: -147.538 where: short stacking energy: -63.627 Base-Backbone interact. energy: -0.375 local terms energy: -75.316051 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -12.534 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: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -220.211096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.211096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.678610 (E_RNA) where: Base-Base interactions energy: -141.122 where: short stacking energy: -56.550 Base-Backbone interact. energy: -0.228 local terms energy: -79.328976 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -195.323821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.323821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.791860 (E_RNA) where: Base-Base interactions energy: -132.388 where: short stacking energy: -52.334 Base-Backbone interact. energy: 0.336 local terms energy: -63.784095 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -14.586 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -142.775177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.775177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.254665 (E_RNA) where: Base-Base interactions energy: -91.273 where: short stacking energy: -34.499 Base-Backbone interact. energy: -0.526 local terms energy: -59.051849 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 6.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -170.358683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.358683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.063380 (E_RNA) where: Base-Base interactions energy: -111.168 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.570 local terms energy: -62.469516 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -6.301 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -9.179 tors. eta vs tors. theta energy: -11.801 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -110.345261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.345261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.783332 (E_RNA) where: Base-Base interactions energy: -70.555 where: short stacking energy: -19.998 Base-Backbone interact. energy: 2.071 local terms energy: -53.406684 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 11.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -77.903463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.903463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.985040 (E_RNA) where: Base-Base interactions energy: -43.031 where: short stacking energy: -13.858 Base-Backbone interact. energy: -0.378 local terms energy: -45.039902 where: bonds (distance) C4'-P energy: -6.421 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -6.121 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -0.160 Dist. restrs. and SS energy: 9.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -227.946674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.946674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.452701 (E_RNA) where: Base-Base interactions energy: -152.507 where: short stacking energy: -69.988 Base-Backbone interact. energy: -0.530 local terms energy: -75.416527 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -13.487 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: 2, replica: 5 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -242.141460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.141460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.436442 (E_RNA) where: Base-Base interactions energy: -157.078 where: short stacking energy: -71.643 Base-Backbone interact. energy: -0.385 local terms energy: -84.973645 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -20.013 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: 3 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -225.655426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.655426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.983879 (E_RNA) where: Base-Base interactions energy: -154.329 where: short stacking energy: -66.995 Base-Backbone interact. energy: 0.087 local terms energy: -73.059917 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -16.442 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.318 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -212.281684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.281684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.896601 (E_RNA) where: Base-Base interactions energy: -140.333 where: short stacking energy: -53.142 Base-Backbone interact. energy: 0.271 local terms energy: -72.834233 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -13.451 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: 5, replica: 1 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -169.085788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.085788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.423270 (E_RNA) where: Base-Base interactions energy: -115.420 where: short stacking energy: -49.744 Base-Backbone interact. energy: 1.961 local terms energy: -61.472126 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -10.199 flat angles P-C4'-P energy: -3.164 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -155.131448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.131448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.525762 (E_RNA) where: Base-Base interactions energy: -108.989 where: short stacking energy: -37.975 Base-Backbone interact. energy: -0.053 local terms energy: -52.440126 where: bonds (distance) C4'-P energy: -8.481 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -4.851 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 5.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -104.369813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.369813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.408228 (E_RNA) where: Base-Base interactions energy: -61.115 where: short stacking energy: -17.162 Base-Backbone interact. energy: -0.328 local terms energy: -51.297363 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: 0.427 Dist. restrs. and SS energy: 7.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -74.996021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.996021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.217651 (E_RNA) where: Base-Base interactions energy: -42.431 where: short stacking energy: -15.229 Base-Backbone interact. energy: -0.503 local terms energy: -44.376310 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -6.744 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -228.416602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.416602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.845592 (E_RNA) where: Base-Base interactions energy: -147.286 where: short stacking energy: -61.782 Base-Backbone interact. energy: -0.354 local terms energy: -81.329713 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -243.746016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.746016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.949368 (E_RNA) where: Base-Base interactions energy: -157.987 where: short stacking energy: -67.447 Base-Backbone interact. energy: -0.264 local terms energy: -85.698217 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -219.422452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.422452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.674429 (E_RNA) where: Base-Base interactions energy: -140.889 where: short stacking energy: -58.587 Base-Backbone interact. energy: -0.172 local terms energy: -79.109205 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.092857 Total energy: -196.258484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.258484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.367313 (E_RNA) where: Base-Base interactions energy: -128.337 where: short stacking energy: -47.728 Base-Backbone interact. energy: -0.340 local terms energy: -68.819321 where: bonds (distance) C4'-P energy: -12.177 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 453 Temperature: 1.157143 Total energy: -175.843451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.843451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.615096 (E_RNA) where: Base-Base interactions energy: -119.150 where: short stacking energy: -47.330 Base-Backbone interact. energy: 3.833 local terms energy: -65.186664 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -7.376 tors. eta vs tors. theta energy: -10.541 Dist. restrs. and SS energy: 2.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.888 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -169.383331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.383331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.264272 (E_RNA) where: Base-Base interactions energy: -114.413 where: short stacking energy: -48.490 Base-Backbone interact. energy: -1.227 local terms energy: -57.624309 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -9.951 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -80.580888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.580888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.710962 (E_RNA) where: Base-Base interactions energy: -50.277 where: short stacking energy: -14.463 Base-Backbone interact. energy: -0.310 local terms energy: -45.591665 where: bonds (distance) C4'-P energy: -13.937 bonds (distance) P-C4' energy: -9.571 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: 1.604 Dist. restrs. and SS energy: 13.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -74.633265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.633265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.950718 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -19.638 Base-Backbone interact. energy: 2.060 local terms energy: -50.784423 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: 1.878 Dist. restrs. and SS energy: 18.317 (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: 5 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -237.571755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.571755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.071284 (E_RNA) where: Base-Base interactions energy: -153.611 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.385 local terms energy: -84.074844 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -17.384 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -226.289743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.289743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.584412 (E_RNA) where: Base-Base interactions energy: -150.962 where: short stacking energy: -65.048 Base-Backbone interact. energy: 1.196 local terms energy: -77.557463 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -12.548 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -227.574964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.574964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.692691 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -65.015 Base-Backbone interact. energy: -0.186 local terms energy: -81.725411 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -18.967 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -199.275311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.275311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.425408 (E_RNA) where: Base-Base interactions energy: -133.354 where: short stacking energy: -48.232 Base-Backbone interact. energy: -0.446 local terms energy: -66.879204 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -11.035 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -6.594 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -189.630803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.630803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.914611 (E_RNA) where: Base-Base interactions energy: -127.603 where: short stacking energy: -51.278 Base-Backbone interact. energy: -0.479 local terms energy: -64.078420 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -9.602 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -13.649 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -172.632870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.632870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.895880 (E_RNA) where: Base-Base interactions energy: -118.398 where: short stacking energy: -39.467 Base-Backbone interact. energy: -0.132 local terms energy: -58.706182 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -13.432 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 4.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -98.052359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.052359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.812822 (E_RNA) where: Base-Base interactions energy: -56.897 where: short stacking energy: -29.451 Base-Backbone interact. energy: -1.280 local terms energy: -51.635437 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -11.261 flat angles C4'-P-C4' energy: -10.847 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -6.616 Dist. restrs. and SS energy: 11.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -71.010283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.010283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.169510 (E_RNA) where: Base-Base interactions energy: -40.197 where: short stacking energy: -13.775 Base-Backbone interact. energy: -0.648 local terms energy: -44.324597 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -9.180 flat angles P-C4'-P energy: -5.205 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 14.159 (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: 5 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -241.634166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.634166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.744465 (E_RNA) where: Base-Base interactions energy: -158.695 where: short stacking energy: -69.714 Base-Backbone interact. energy: -0.227 local terms energy: -82.822934 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -231.131123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.131123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.205674 (E_RNA) where: Base-Base interactions energy: -152.588 where: short stacking energy: -65.374 Base-Backbone interact. energy: -0.567 local terms energy: -78.910546 where: bonds (distance) C4'-P energy: -11.692 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -19.285 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -219.554564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.554564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.993756 (E_RNA) where: Base-Base interactions energy: -149.958 where: short stacking energy: -63.054 Base-Backbone interact. energy: -0.160 local terms energy: -71.682431 where: bonds (distance) C4'-P energy: -13.364 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -206.429229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.429229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.567172 (E_RNA) where: Base-Base interactions energy: -142.219 where: short stacking energy: -61.901 Base-Backbone interact. energy: -0.412 local terms energy: -68.434161 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: -13.925 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -185.415675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.415675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.721122 (E_RNA) where: Base-Base interactions energy: -124.853 where: short stacking energy: -48.543 Base-Backbone interact. energy: -0.440 local terms energy: -61.428039 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -12.384 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -151.505171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.505171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.225465 (E_RNA) where: Base-Base interactions energy: -99.466 where: short stacking energy: -33.736 Base-Backbone interact. energy: -1.099 local terms energy: -55.572673 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -7.953 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -129.266852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.266852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.730664 (E_RNA) where: Base-Base interactions energy: -81.067 where: short stacking energy: -25.197 Base-Backbone interact. energy: 1.328 local terms energy: -58.508108 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 6.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -99.848520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.848520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.084168 (E_RNA) where: Base-Base interactions energy: -73.902 where: short stacking energy: -29.484 Base-Backbone interact. energy: -0.585 local terms energy: -29.597189 where: bonds (distance) C4'-P energy: -2.781 bonds (distance) P-C4' energy: -8.957 flat angles C4'-P-C4' energy: -10.517 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: 0.145 Dist. restrs. and SS energy: 4.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -233.076866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.076866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.446058 (E_RNA) where: Base-Base interactions energy: -156.591 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.399 local terms energy: -76.456006 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -17.379 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: 2, replica: 5 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -214.696048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.696048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.371713 (E_RNA) where: Base-Base interactions energy: -138.588 where: short stacking energy: -58.432 Base-Backbone interact. energy: -0.469 local terms energy: -76.864721 where: bonds (distance) C4'-P energy: -19.985 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -14.042 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -225.422043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.422043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.477578 (E_RNA) where: Base-Base interactions energy: -150.312 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.133 local terms energy: -76.089742 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -15.824 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -20.088 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -213.215341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.215341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.668347 (E_RNA) where: Base-Base interactions energy: -142.558 where: short stacking energy: -58.197 Base-Backbone interact. energy: -0.291 local terms energy: -73.388413 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -178.837622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.837622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.162220 (E_RNA) where: Base-Base interactions energy: -122.328 where: short stacking energy: -47.222 Base-Backbone interact. energy: 0.375 local terms energy: -62.057931 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -7.008 Dist. restrs. and SS energy: 4.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -166.728514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.728514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.066600 (E_RNA) where: Base-Base interactions energy: -114.653 where: short stacking energy: -39.141 Base-Backbone interact. energy: -0.247 local terms energy: -58.875424 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -15.941 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 6.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -144.358039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.358039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.970984 (E_RNA) where: Base-Base interactions energy: -95.674 where: short stacking energy: -35.780 Base-Backbone interact. energy: -0.283 local terms energy: -52.014522 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -5.685 tors. eta vs tors. theta energy: -6.697 Dist. restrs. and SS energy: 3.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -80.674585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.674585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.970545 (E_RNA) where: Base-Base interactions energy: -59.271 where: short stacking energy: -13.947 Base-Backbone interact. energy: 0.792 local terms energy: -29.491668 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -10.294 flat angles C4'-P-C4' energy: -6.799 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 7.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -237.144394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.144394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.293895 (E_RNA) where: Base-Base interactions energy: -151.574 where: short stacking energy: -62.637 Base-Backbone interact. energy: -0.454 local terms energy: -85.266368 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -18.351 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -227.904866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.904866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.996286 (E_RNA) where: Base-Base interactions energy: -157.334 where: short stacking energy: -67.733 Base-Backbone interact. energy: -0.341 local terms energy: -71.309361 where: bonds (distance) C4'-P energy: -6.781 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -21.549 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -222.094029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.094029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.776464 (E_RNA) where: Base-Base interactions energy: -146.856 where: short stacking energy: -60.886 Base-Backbone interact. energy: -0.178 local terms energy: -75.742955 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.417 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -201.412756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.412756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.832769 (E_RNA) where: Base-Base interactions energy: -138.687 where: short stacking energy: -59.308 Base-Backbone interact. energy: -0.419 local terms energy: -64.387979 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -9.973 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -13.838 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.662 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -161.838813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.838813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.327719 (E_RNA) where: Base-Base interactions energy: -101.723 where: short stacking energy: -35.974 Base-Backbone interact. energy: 0.516 local terms energy: -66.498901 where: bonds (distance) C4'-P energy: -13.923 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -8.064 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -171.042164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.042164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.483474 (E_RNA) where: Base-Base interactions energy: -115.560 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.476 local terms energy: -56.447171 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -14.892 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -11.593 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -150.937256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.937256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.378454 (E_RNA) where: Base-Base interactions energy: -97.865 where: short stacking energy: -34.280 Base-Backbone interact. energy: 0.249 local terms energy: -62.911102 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 8.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -80.102347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.102347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.052286 (E_RNA) where: Base-Base interactions energy: -42.634 where: short stacking energy: -7.647 Base-Backbone interact. energy: -0.439 local terms energy: -54.195343 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 15.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.217 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -235.501795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.501795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.051805 (E_RNA) where: Base-Base interactions energy: -156.701 where: short stacking energy: -68.127 Base-Backbone interact. energy: -0.294 local terms energy: -79.824548 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -19.367 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -225.269920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.269920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.294894 (E_RNA) where: Base-Base interactions energy: -151.613 where: short stacking energy: -61.254 Base-Backbone interact. energy: 1.448 local terms energy: -75.129926 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -18.091 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -212.076299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.076299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.855792 (E_RNA) where: Base-Base interactions energy: -138.997 where: short stacking energy: -57.968 Base-Backbone interact. energy: -0.453 local terms energy: -73.405944 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -200.342571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.342571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.667838 (E_RNA) where: Base-Base interactions energy: -134.188 where: short stacking energy: -50.392 Base-Backbone interact. energy: -0.425 local terms energy: -66.880292 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -8.998 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -179.158625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.158625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.919562 (E_RNA) where: Base-Base interactions energy: -115.616 where: short stacking energy: -48.063 Base-Backbone interact. energy: -0.534 local terms energy: -66.788739 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 2.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -176.702041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.702041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.943435 (E_RNA) where: Base-Base interactions energy: -118.179 where: short stacking energy: -42.564 Base-Backbone interact. energy: 0.610 local terms energy: -59.374900 where: bonds (distance) C4'-P energy: -9.119 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -12.614 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -7.499 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: 6 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -152.383154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.383154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.476356 (E_RNA) where: Base-Base interactions energy: -107.078 where: short stacking energy: -35.394 Base-Backbone interact. energy: -0.451 local terms energy: -47.598331 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -83.503430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.503430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.331521 (E_RNA) where: Base-Base interactions energy: -49.703 where: short stacking energy: -19.498 Base-Backbone interact. energy: 0.060 local terms energy: -42.687934 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -13.365 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -5.089 tors. eta vs tors. theta energy: 2.402 Dist. restrs. and SS energy: 8.828 (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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -240.894495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.894495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.031156 (E_RNA) where: Base-Base interactions energy: -160.669 where: short stacking energy: -71.463 Base-Backbone interact. energy: -0.535 local terms energy: -82.966048 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -15.321 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -20.544 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -223.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.693483 (E_RNA) where: Base-Base interactions energy: -146.551 where: short stacking energy: -60.424 Base-Backbone interact. energy: -0.210 local terms energy: -76.931994 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -224.971991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.971991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.980467 (E_RNA) where: Base-Base interactions energy: -151.722 where: short stacking energy: -60.298 Base-Backbone interact. energy: -0.111 local terms energy: -73.147489 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -188.398805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.398805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.737779 (E_RNA) where: Base-Base interactions energy: -122.864 where: short stacking energy: -44.957 Base-Backbone interact. energy: -0.339 local terms energy: -65.960149 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -12.383 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -174.830777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.830777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.157608 (E_RNA) where: Base-Base interactions energy: -122.141 where: short stacking energy: -47.947 Base-Backbone interact. energy: 0.313 local terms energy: -56.737468 where: bonds (distance) C4'-P energy: -11.800 bonds (distance) P-C4' energy: -10.931 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -8.305 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -194.890156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.890156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.754442 (E_RNA) where: Base-Base interactions energy: -131.323 where: short stacking energy: -47.065 Base-Backbone interact. energy: -0.596 local terms energy: -64.387937 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -15.153 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -141.002968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.002968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.287219 (E_RNA) where: Base-Base interactions energy: -96.763 where: short stacking energy: -30.672 Base-Backbone interact. energy: -0.142 local terms energy: -48.381450 where: bonds (distance) C4'-P energy: -8.667 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -9.146 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 4.284 (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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -82.105867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.105867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.080774 (E_RNA) where: Base-Base interactions energy: -46.913 where: short stacking energy: -21.839 Base-Backbone interact. energy: -0.919 local terms energy: -46.248847 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.918 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: 2.273 Dist. restrs. and SS energy: 11.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -238.532819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.532819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.589562 (E_RNA) where: Base-Base interactions energy: -152.719 where: short stacking energy: -65.417 Base-Backbone interact. energy: 0.354 local terms energy: -88.666032 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -23.126 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -210.084849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.084849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.158585 (E_RNA) where: Base-Base interactions energy: -136.701 where: short stacking energy: -55.822 Base-Backbone interact. energy: -0.674 local terms energy: -72.783841 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -213.714478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.714478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.196419 (E_RNA) where: Base-Base interactions energy: -146.453 where: short stacking energy: -64.298 Base-Backbone interact. energy: -0.170 local terms energy: -67.762883 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -13.272 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -181.969621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.969621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.821033 (E_RNA) where: Base-Base interactions energy: -128.003 where: short stacking energy: -55.176 Base-Backbone interact. energy: -0.564 local terms energy: -55.396682 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -178.668208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.668208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.934629 (E_RNA) where: Base-Base interactions energy: -120.951 where: short stacking energy: -48.009 Base-Backbone interact. energy: 1.264 local terms energy: -62.528730 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -10.003 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -171.456753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.456753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.509999 (E_RNA) where: Base-Base interactions energy: -106.248 where: short stacking energy: -44.651 Base-Backbone interact. energy: -0.579 local terms energy: -66.682352 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -16.391 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 2.053 (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: 7 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -96.128459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.128459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.558361 (E_RNA) where: Base-Base interactions energy: -60.628 where: short stacking energy: -29.569 Base-Backbone interact. energy: 0.465 local terms energy: -48.395974 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -6.796 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 12.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -111.139365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.139365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.245639 (E_RNA) where: Base-Base interactions energy: -68.262 where: short stacking energy: -17.842 Base-Backbone interact. energy: -0.142 local terms energy: -52.721414 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -6.445 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -7.775 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -237.313107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.313107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.940410 (E_RNA) where: Base-Base interactions energy: -148.170 where: short stacking energy: -58.984 Base-Backbone interact. energy: -0.605 local terms energy: -89.164844 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -19.821 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -217.153879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.153879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.588221 (E_RNA) where: Base-Base interactions energy: -143.117 where: short stacking energy: -54.204 Base-Backbone interact. energy: -0.204 local terms energy: -74.603619 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -15.314 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -201.847378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.847378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.148193 (E_RNA) where: Base-Base interactions energy: -137.744 where: short stacking energy: -53.290 Base-Backbone interact. energy: -0.802 local terms energy: -64.209252 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -9.986 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -192.014746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.014746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.585637 (E_RNA) where: Base-Base interactions energy: -124.839 where: short stacking energy: -47.663 Base-Backbone interact. energy: 0.498 local terms energy: -70.036640 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -10.799 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -194.593397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.593397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.936010 (E_RNA) where: Base-Base interactions energy: -132.039 where: short stacking energy: -49.666 Base-Backbone interact. energy: -0.375 local terms energy: -63.311575 where: bonds (distance) C4'-P energy: -15.704 bonds (distance) P-C4' energy: -14.784 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -11.221 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -153.353612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.353612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.206867 (E_RNA) where: Base-Base interactions energy: -106.417 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.445 local terms energy: -52.114034 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -4.079 tors. eta vs tors. theta energy: -8.851 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -108.292521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.292521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.236166 (E_RNA) where: Base-Base interactions energy: -63.815 where: short stacking energy: -21.714 Base-Backbone interact. energy: -0.354 local terms energy: -54.606601 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -3.174 Dist. restrs. and SS energy: 7.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -66.402839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -66.402839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.862926 (E_RNA) where: Base-Base interactions energy: -26.314 where: short stacking energy: -20.038 Base-Backbone interact. energy: -0.860 local terms energy: -51.689147 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 12.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -228.664719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.664719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.848730 (E_RNA) where: Base-Base interactions energy: -140.826 where: short stacking energy: -53.698 Base-Backbone interact. energy: -0.479 local terms energy: -88.543517 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 1.184 (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: 5 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -228.499988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.499988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.574139 (E_RNA) where: Base-Base interactions energy: -147.307 where: short stacking energy: -59.729 Base-Backbone interact. energy: -0.205 local terms energy: -81.062555 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -16.527 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -204.989904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.989904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.752878 (E_RNA) where: Base-Base interactions energy: -133.993 where: short stacking energy: -51.934 Base-Backbone interact. energy: -0.537 local terms energy: -71.222390 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -12.214 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -205.415255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.415255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.015141 (E_RNA) where: Base-Base interactions energy: -128.157 where: short stacking energy: -45.136 Base-Backbone interact. energy: -0.638 local terms energy: -77.219826 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -12.414 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: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -200.081258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.081258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.415022 (E_RNA) where: Base-Base interactions energy: -129.794 where: short stacking energy: -50.014 Base-Backbone interact. energy: -0.593 local terms energy: -71.444221 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -17.258 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -153.128946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.128946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.130619 (E_RNA) where: Base-Base interactions energy: -107.932 where: short stacking energy: -36.748 Base-Backbone interact. energy: -0.335 local terms energy: -49.793298 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.929 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -102.541899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.541899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.778310 (E_RNA) where: Base-Base interactions energy: -53.135 where: short stacking energy: -22.299 Base-Backbone interact. energy: -0.717 local terms energy: -56.932821 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: 0.072 Dist. restrs. and SS energy: 8.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -65.372443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.372443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.149713 (E_RNA) where: Base-Base interactions energy: -47.922 where: short stacking energy: -19.803 Base-Backbone interact. energy: -0.126 local terms energy: -34.688868 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -6.057 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: 6.764 Dist. restrs. and SS energy: 15.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -231.878219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.878219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.929401 (E_RNA) where: Base-Base interactions energy: -150.378 where: short stacking energy: -59.985 Base-Backbone interact. energy: 0.098 local terms energy: -82.830563 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -224.756531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.756531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.956830 (E_RNA) where: Base-Base interactions energy: -152.042 where: short stacking energy: -65.428 Base-Backbone interact. energy: -0.297 local terms energy: -72.617218 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -16.726 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -196.807806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.807806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.025272 (E_RNA) where: Base-Base interactions energy: -136.218 where: short stacking energy: -51.167 Base-Backbone interact. energy: 4.097 local terms energy: -65.905138 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -10.825 flat angles C4'-P-C4' energy: -10.072 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -197.139668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.139668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.347873 (E_RNA) where: Base-Base interactions energy: -130.298 where: short stacking energy: -42.340 Base-Backbone interact. energy: -0.612 local terms energy: -67.310885 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -10.617 flat angles C4'-P-C4' energy: -18.681 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -194.341938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.341938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.027448 (E_RNA) where: Base-Base interactions energy: -127.814 where: short stacking energy: -45.951 Base-Backbone interact. energy: -0.545 local terms energy: -69.933576 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -11.867 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -171.090534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.090534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.014930 (E_RNA) where: Base-Base interactions energy: -118.782 where: short stacking energy: -37.486 Base-Backbone interact. energy: -0.383 local terms energy: -54.847709 where: bonds (distance) C4'-P energy: -11.429 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -8.416 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.998 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -124.887782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.887782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.465338 (E_RNA) where: Base-Base interactions energy: -70.012 where: short stacking energy: -24.432 Base-Backbone interact. energy: -0.271 local terms energy: -61.643638 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 6.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -99.162616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.162616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.297209 (E_RNA) where: Base-Base interactions energy: -56.437 where: short stacking energy: -13.989 Base-Backbone interact. energy: -1.429 local terms energy: -51.040449 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -13.759 flat angles P-C4'-P energy: -8.797 tors. eta vs tors. theta energy: -1.505 Dist. restrs. and SS energy: 7.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -239.126335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.126335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.262641 (E_RNA) where: Base-Base interactions energy: -153.552 where: short stacking energy: -61.891 Base-Backbone interact. energy: -0.471 local terms energy: -85.239896 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -18.596 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: 464 Temperature: 0.964286 Total energy: -228.497756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.497756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.846602 (E_RNA) where: Base-Base interactions energy: -139.833 where: short stacking energy: -60.986 Base-Backbone interact. energy: -0.466 local terms energy: -88.548052 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -200.328076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.328076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.408845 (E_RNA) where: Base-Base interactions energy: -129.492 where: short stacking energy: -57.633 Base-Backbone interact. energy: 0.184 local terms energy: -73.272232 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -205.426805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.426805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.914776 (E_RNA) where: Base-Base interactions energy: -136.941 where: short stacking energy: -53.478 Base-Backbone interact. energy: -1.065 local terms energy: -68.615322 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -13.805 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -202.690275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.690275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.970104 (E_RNA) where: Base-Base interactions energy: -129.379 where: short stacking energy: -49.912 Base-Backbone interact. energy: -0.152 local terms energy: -76.921913 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.483 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -167.476882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.476882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.037361 (E_RNA) where: Base-Base interactions energy: -115.033 where: short stacking energy: -41.426 Base-Backbone interact. energy: -0.403 local terms energy: -52.601656 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -144.203449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.203449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.029937 (E_RNA) where: Base-Base interactions energy: -99.621 where: short stacking energy: -36.223 Base-Backbone interact. energy: -0.094 local terms energy: -49.260523 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -12.084 flat angles P-C4'-P energy: -4.990 tors. eta vs tors. theta energy: -3.720 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -137.717704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.717704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.678909 (E_RNA) where: Base-Base interactions energy: -87.021 where: short stacking energy: -28.758 Base-Backbone interact. energy: -0.329 local terms energy: -55.328831 where: bonds (distance) C4'-P energy: -10.960 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -13.323 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 4.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -238.880710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.880710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.222327 (E_RNA) where: Base-Base interactions energy: -158.155 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.390 local terms energy: -80.677316 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -233.475329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.475329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.599840 (E_RNA) where: Base-Base interactions energy: -157.992 where: short stacking energy: -70.103 Base-Backbone interact. energy: -0.355 local terms energy: -75.253003 where: bonds (distance) C4'-P energy: -12.389 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -213.397247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.397247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.687921 (E_RNA) where: Base-Base interactions energy: -140.219 where: short stacking energy: -56.295 Base-Backbone interact. energy: -0.452 local terms energy: -73.016988 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -10.744 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: 8 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -181.112299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.112299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.261326 (E_RNA) where: Base-Base interactions energy: -112.884 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.566 local terms energy: -67.811121 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -10.630 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -11.155 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: 2 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -192.241959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.241959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.415739 (E_RNA) where: Base-Base interactions energy: -119.037 where: short stacking energy: -46.365 Base-Backbone interact. energy: -0.115 local terms energy: -75.165053 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -152.890094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.890094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.029876 (E_RNA) where: Base-Base interactions energy: -101.643 where: short stacking energy: -29.822 Base-Backbone interact. energy: -0.038 local terms energy: -58.348150 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -12.253 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -8.499 Dist. restrs. and SS energy: 7.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -165.384292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.384292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.030352 (E_RNA) where: Base-Base interactions energy: -109.005 where: short stacking energy: -39.261 Base-Backbone interact. energy: -0.235 local terms energy: -59.844960 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -13.504 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -2.682 Dist. restrs. and SS energy: 3.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -117.103817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.103817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.237163 (E_RNA) where: Base-Base interactions energy: -83.543 where: short stacking energy: -30.890 Base-Backbone interact. energy: -0.693 local terms energy: -40.672215 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -7.957 flat angles C4'-P-C4' energy: -10.537 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -2.862 Dist. restrs. and SS energy: 7.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -231.493763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.493763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.548068 (E_RNA) where: Base-Base interactions energy: -156.993 where: short stacking energy: -68.405 Base-Backbone interact. energy: -0.183 local terms energy: -74.371501 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -8.726 tors. eta vs tors. theta energy: -18.647 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: 466 Temperature: 0.964286 Total energy: -220.582897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.582897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.977085 (E_RNA) where: Base-Base interactions energy: -146.492 where: short stacking energy: -60.359 Base-Backbone interact. energy: -0.299 local terms energy: -74.186514 where: bonds (distance) C4'-P energy: -15.923 bonds (distance) P-C4' energy: -11.209 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -18.303 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -207.688273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.688273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.556318 (E_RNA) where: Base-Base interactions energy: -138.209 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.333 local terms energy: -70.114150 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -5.270 tors. eta vs tors. theta energy: -12.689 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -187.651043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.651043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.786946 (E_RNA) where: Base-Base interactions energy: -119.920 where: short stacking energy: -44.058 Base-Backbone interact. energy: -0.267 local terms energy: -68.718650 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -192.215204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.215204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.149023 (E_RNA) where: Base-Base interactions energy: -126.725 where: short stacking energy: -43.620 Base-Backbone interact. energy: -0.575 local terms energy: -66.164906 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -12.050 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -14.734 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.221429 Total energy: -158.415906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.415906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.039091 (E_RNA) where: Base-Base interactions energy: -102.892 where: short stacking energy: -41.328 Base-Backbone interact. energy: 0.039 local terms energy: -67.185664 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -8.992 Dist. restrs. and SS energy: 11.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -168.334784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.334784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.664473 (E_RNA) where: Base-Base interactions energy: -117.287 where: short stacking energy: -48.569 Base-Backbone interact. energy: 3.115 local terms energy: -58.653846 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -9.223 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -93.016313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.016313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.984658 (E_RNA) where: Base-Base interactions energy: -56.744 where: short stacking energy: -25.606 Base-Backbone interact. energy: -0.248 local terms energy: -47.992261 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -9.705 flat angles P-C4'-P energy: -9.313 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 11.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -229.151761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.151761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.633318 (E_RNA) where: Base-Base interactions energy: -155.238 where: short stacking energy: -66.392 Base-Backbone interact. energy: -0.236 local terms energy: -74.159122 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -9.678 tors. eta vs tors. theta energy: -17.589 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: 2, replica: 4 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -191.873487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.873487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.261038 (E_RNA) where: Base-Base interactions energy: -128.603 where: short stacking energy: -50.188 Base-Backbone interact. energy: -0.622 local terms energy: -63.036553 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -11.050 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: 3 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -222.523017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.523017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.889341 (E_RNA) where: Base-Base interactions energy: -150.955 where: short stacking energy: -67.264 Base-Backbone interact. energy: -0.280 local terms energy: -71.653841 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -8.478 flat angles C4'-P-C4' energy: -18.672 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -199.563398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.563398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.692460 (E_RNA) where: Base-Base interactions energy: -131.905 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.444 local terms energy: -70.466321 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -14.854 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.122 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -173.765860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.765860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.294575 (E_RNA) where: Base-Base interactions energy: -121.134 where: short stacking energy: -41.726 Base-Backbone interact. energy: 0.718 local terms energy: -56.936421 where: bonds (distance) C4'-P energy: -12.984 bonds (distance) P-C4' energy: -15.796 flat angles C4'-P-C4' energy: -10.995 flat angles P-C4'-P energy: -9.048 tors. eta vs tors. theta energy: -8.113 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -152.793874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.793874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.633216 (E_RNA) where: Base-Base interactions energy: -102.132 where: short stacking energy: -33.180 Base-Backbone interact. energy: -0.058 local terms energy: -56.325071 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -11.755 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.882 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -142.391587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.391587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.286897 (E_RNA) where: Base-Base interactions energy: -98.487 where: short stacking energy: -41.048 Base-Backbone interact. energy: -0.086 local terms energy: -55.714170 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -14.298 flat angles C4'-P-C4' energy: -10.697 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -11.147 Dist. restrs. and SS energy: 11.895 (S_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: 467 Temperature: 1.350000 Total energy: -129.322329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.322329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.661148 (E_RNA) where: Base-Base interactions energy: -80.613 where: short stacking energy: -32.770 Base-Backbone interact. energy: -0.557 local terms energy: -60.502743 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -3.682 Dist. restrs. and SS energy: 12.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -242.132703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.132703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.147403 (E_RNA) where: Base-Base interactions energy: -162.565 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.259 local terms energy: -79.323618 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -20.252 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: 4 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -205.035109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.035109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.435585 (E_RNA) where: Base-Base interactions energy: -133.905 where: short stacking energy: -52.177 Base-Backbone interact. energy: 0.231 local terms energy: -72.492376 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -9.775 tors. eta vs tors. theta energy: -15.386 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -220.108903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.108903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.269610 (E_RNA) where: Base-Base interactions energy: -148.015 where: short stacking energy: -64.912 Base-Backbone interact. energy: 0.637 local terms energy: -73.740799 where: bonds (distance) C4'-P energy: -11.256 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -197.158969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.158969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.800314 (E_RNA) where: Base-Base interactions energy: -125.196 where: short stacking energy: -47.339 Base-Backbone interact. energy: 1.512 local terms energy: -74.338893 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -13.195 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -167.672208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.672208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.507925 (E_RNA) where: Base-Base interactions energy: -113.255 where: short stacking energy: -48.573 Base-Backbone interact. energy: -0.019 local terms energy: -57.355250 where: bonds (distance) C4'-P energy: -12.415 bonds (distance) P-C4' energy: -9.549 flat angles C4'-P-C4' energy: -14.209 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -169.655245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.655245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.070464 (E_RNA) where: Base-Base interactions energy: -125.498 where: short stacking energy: -47.926 Base-Backbone interact. energy: -0.320 local terms energy: -50.263697 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -11.465 flat angles C4'-P-C4' energy: -7.207 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -13.032 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -145.021594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.021594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.712690 (E_RNA) where: Base-Base interactions energy: -88.322 where: short stacking energy: -38.740 Base-Backbone interact. energy: -0.585 local terms energy: -60.805489 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -6.542 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -108.001004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.001004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.818732 (E_RNA) where: Base-Base interactions energy: -79.129 where: short stacking energy: -25.134 Base-Backbone interact. energy: -0.226 local terms energy: -41.577827 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -14.671 flat angles C4'-P-C4' energy: -6.279 flat angles P-C4'-P energy: -1.148 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 11.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -232.222770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.222770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.382839 (E_RNA) where: Base-Base interactions energy: -160.606 where: short stacking energy: -68.343 Base-Backbone interact. energy: -0.239 local terms energy: -71.538231 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -8.274 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -18.573 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: 469 Temperature: 0.964286 Total energy: -238.514748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.514748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.723785 (E_RNA) where: Base-Base interactions energy: -153.260 where: short stacking energy: -62.213 Base-Backbone interact. energy: -0.373 local terms energy: -85.101754 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -196.691930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.691930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.022228 (E_RNA) where: Base-Base interactions energy: -130.943 where: short stacking energy: -51.339 Base-Backbone interact. energy: -0.675 local terms energy: -66.553857 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -11.743 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -200.606487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.606487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.010644 (E_RNA) where: Base-Base interactions energy: -127.584 where: short stacking energy: -54.443 Base-Backbone interact. energy: 0.304 local terms energy: -78.254697 where: bonds (distance) C4'-P energy: -14.888 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -168.366420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.366420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.599006 (E_RNA) where: Base-Base interactions energy: -112.917 where: short stacking energy: -43.621 Base-Backbone interact. energy: -0.358 local terms energy: -62.119267 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -9.866 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -8.761 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -147.736238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.736238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.670781 (E_RNA) where: Base-Base interactions energy: -96.511 where: short stacking energy: -37.213 Base-Backbone interact. energy: -0.397 local terms energy: -53.763401 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -8.370 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 2.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -157.403992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.403992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.739402 (E_RNA) where: Base-Base interactions energy: -97.726 where: short stacking energy: -31.204 Base-Backbone interact. energy: 0.138 local terms energy: -62.182897 where: bonds (distance) C4'-P energy: -11.758 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -104.338651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.338651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.155542 (E_RNA) where: Base-Base interactions energy: -71.516 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.582 local terms energy: -44.056932 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -3.442 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 11.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -232.236930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.236930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.342282 (E_RNA) where: Base-Base interactions energy: -154.171 where: short stacking energy: -66.548 Base-Backbone interact. energy: 0.056 local terms energy: -78.226952 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -15.635 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -231.383523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.383523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.621805 (E_RNA) where: Base-Base interactions energy: -150.020 where: short stacking energy: -64.745 Base-Backbone interact. energy: -0.910 local terms energy: -80.691086 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -207.129753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.129753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.947734 (E_RNA) where: Base-Base interactions energy: -136.704 where: short stacking energy: -54.808 Base-Backbone interact. energy: 0.480 local terms energy: -73.619762 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -207.903533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.903533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.027972 (E_RNA) where: Base-Base interactions energy: -137.437 where: short stacking energy: -54.957 Base-Backbone interact. energy: -0.553 local terms energy: -71.260562 where: bonds (distance) C4'-P energy: -12.406 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -14.102 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -167.625233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.625233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.041340 (E_RNA) where: Base-Base interactions energy: -101.752 where: short stacking energy: -36.975 Base-Backbone interact. energy: -0.489 local terms energy: -67.800054 where: bonds (distance) C4'-P energy: -18.032 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 2.416 (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: 1 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -140.282298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.282298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.026887 (E_RNA) where: Base-Base interactions energy: -85.354 where: short stacking energy: -21.381 Base-Backbone interact. energy: -0.502 local terms energy: -58.170710 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -162.924602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.924602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.268272 (E_RNA) where: Base-Base interactions energy: -116.293 where: short stacking energy: -40.897 Base-Backbone interact. energy: -0.271 local terms energy: -46.704064 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -11.762 flat angles C4'-P-C4' energy: -9.857 flat angles P-C4'-P energy: -2.838 tors. eta vs tors. theta energy: -8.359 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -143.686027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.686027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.537705 (E_RNA) where: Base-Base interactions energy: -100.482 where: short stacking energy: -43.523 Base-Backbone interact. energy: -0.004 local terms energy: -55.072894 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -6.271 flat angles P-C4'-P energy: -6.374 tors. eta vs tors. theta energy: -12.686 Dist. restrs. and SS energy: 11.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -227.432764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.432764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.442672 (E_RNA) where: Base-Base interactions energy: -143.476 where: short stacking energy: -65.144 Base-Backbone interact. energy: -0.337 local terms energy: -84.629717 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.488 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -18.880 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: 2, replica: 2 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -223.474505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.474505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.799848 (E_RNA) where: Base-Base interactions energy: -140.084 where: short stacking energy: -50.435 Base-Backbone interact. energy: -0.810 local terms energy: -83.637528 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -15.958 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -220.962628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.962628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.371645 (E_RNA) where: Base-Base interactions energy: -144.596 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.581 local terms energy: -76.667907 where: bonds (distance) C4'-P energy: -10.223 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -19.221 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -180.960993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.960993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.796750 (E_RNA) where: Base-Base interactions energy: -115.211 where: short stacking energy: -41.471 Base-Backbone interact. energy: -1.229 local terms energy: -67.356882 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -188.262383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.262383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.621057 (E_RNA) where: Base-Base interactions energy: -126.038 where: short stacking energy: -43.313 Base-Backbone interact. energy: -0.744 local terms energy: -64.739837 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -7.798 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -12.527 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -190.431377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.431377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.929140 (E_RNA) where: Base-Base interactions energy: -125.305 where: short stacking energy: -47.019 Base-Backbone interact. energy: -0.202 local terms energy: -65.854437 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -137.637039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.637039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.881903 (E_RNA) where: Base-Base interactions energy: -92.953 where: short stacking energy: -28.346 Base-Backbone interact. energy: -0.479 local terms energy: -46.449918 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -6.268 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 2.245 (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: 471 Temperature: 1.350000 Total energy: -116.867554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.867554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.598142 (E_RNA) where: Base-Base interactions energy: -68.681 where: short stacking energy: -30.537 Base-Backbone interact. energy: -0.096 local terms energy: -58.237321 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -8.421 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -219.128535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.128535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.385232 (E_RNA) where: Base-Base interactions energy: -141.268 where: short stacking energy: -58.070 Base-Backbone interact. energy: -0.784 local terms energy: -77.697658 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -227.304892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.304892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.410557 (E_RNA) where: Base-Base interactions energy: -149.549 where: short stacking energy: -64.165 Base-Backbone interact. energy: 1.109 local terms energy: -78.970427 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -14.975 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: 5 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -212.044244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.044244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.104598 (E_RNA) where: Base-Base interactions energy: -146.466 where: short stacking energy: -59.341 Base-Backbone interact. energy: -0.565 local terms energy: -66.073777 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -174.292854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.292854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.206062 (E_RNA) where: Base-Base interactions energy: -113.707 where: short stacking energy: -43.142 Base-Backbone interact. energy: -0.451 local terms energy: -63.048235 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -16.219 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -8.104 Dist. restrs. and SS energy: 2.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -184.244555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.244555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.275094 (E_RNA) where: Base-Base interactions energy: -114.653 where: short stacking energy: -41.991 Base-Backbone interact. energy: -1.236 local terms energy: -70.131442 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -12.288 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -183.152390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.152390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.480631 (E_RNA) where: Base-Base interactions energy: -117.510 where: short stacking energy: -40.753 Base-Backbone interact. energy: 1.114 local terms energy: -67.940959 where: bonds (distance) C4'-P energy: -11.785 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -127.322707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.322707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.399493 (E_RNA) where: Base-Base interactions energy: -82.270 where: short stacking energy: -44.570 Base-Backbone interact. energy: -0.168 local terms energy: -51.535068 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -7.775 flat angles P-C4'-P energy: -2.147 tors. eta vs tors. theta energy: -9.908 Dist. restrs. and SS energy: 6.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -163.687705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.687705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.735097 (E_RNA) where: Base-Base interactions energy: -113.597 where: short stacking energy: -40.391 Base-Backbone interact. energy: -0.572 local terms energy: -50.773294 where: bonds (distance) C4'-P energy: -9.804 bonds (distance) P-C4' energy: -12.622 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -7.673 tors. eta vs tors. theta energy: -9.129 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -226.358965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.358965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.614571 (E_RNA) where: Base-Base interactions energy: -146.625 where: short stacking energy: -60.014 Base-Backbone interact. energy: -0.683 local terms energy: -81.090617 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -218.730899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.730899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.953317 (E_RNA) where: Base-Base interactions energy: -136.697 where: short stacking energy: -56.642 Base-Backbone interact. energy: -0.362 local terms energy: -81.894160 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -13.502 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -223.467057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.467057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.665301 (E_RNA) where: Base-Base interactions energy: -142.939 where: short stacking energy: -65.949 Base-Backbone interact. energy: -0.578 local terms energy: -81.039792 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -205.596419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.596419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.926867 (E_RNA) where: Base-Base interactions energy: -135.385 where: short stacking energy: -51.019 Base-Backbone interact. energy: -0.806 local terms energy: -69.747508 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -168.026907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.026907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.198532 (E_RNA) where: Base-Base interactions energy: -107.514 where: short stacking energy: -34.009 Base-Backbone interact. energy: -0.774 local terms energy: -62.910233 where: bonds (distance) C4'-P energy: -14.168 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -13.474 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -8.284 Dist. restrs. and SS energy: 3.172 (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: 8 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -201.513396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.513396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.156561 (E_RNA) where: Base-Base interactions energy: -135.513 where: short stacking energy: -52.396 Base-Backbone interact. energy: -0.242 local terms energy: -68.558726 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -12.571 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -12.112 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -113.750767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.750767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.554367 (E_RNA) where: Base-Base interactions energy: -81.482 where: short stacking energy: -39.573 Base-Backbone interact. energy: -0.053 local terms energy: -46.020003 where: bonds (distance) C4'-P energy: -13.609 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -2.663 tors. eta vs tors. theta energy: -5.036 Dist. restrs. and SS energy: 13.804 (S_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: 473 Temperature: 1.350000 Total energy: -158.549113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.549113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.846168 (E_RNA) where: Base-Base interactions energy: -108.927 where: short stacking energy: -42.313 Base-Backbone interact. energy: 0.722 local terms energy: -55.576838 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.935 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -234.537432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.537432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.578841 (E_RNA) where: Base-Base interactions energy: -155.166 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.169 local terms energy: -79.243962 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -18.100 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: 2 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -212.684500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.684500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.256959 (E_RNA) where: Base-Base interactions energy: -144.048 where: short stacking energy: -54.665 Base-Backbone interact. energy: -1.334 local terms energy: -69.186873 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -16.894 flat angles C4'-P-C4' energy: -13.506 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -10.529 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -223.531746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.531746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.986518 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -59.375 Base-Backbone interact. energy: -0.316 local terms energy: -76.262507 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -197.325418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.325418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.595665 (E_RNA) where: Base-Base interactions energy: -137.499 where: short stacking energy: -51.657 Base-Backbone interact. energy: -0.846 local terms energy: -59.904632 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -9.793 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -192.886708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.886708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.514530 (E_RNA) where: Base-Base interactions energy: -129.405 where: short stacking energy: -51.128 Base-Backbone interact. energy: 0.035 local terms energy: -64.178108 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -8.328 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -168.999146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.999146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.043730 (E_RNA) where: Base-Base interactions energy: -107.753 where: short stacking energy: -33.641 Base-Backbone interact. energy: -1.457 local terms energy: -61.833911 where: bonds (distance) C4'-P energy: -11.264 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -9.172 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -153.045800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.045800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.466264 (E_RNA) where: Base-Base interactions energy: -103.067 where: short stacking energy: -37.028 Base-Backbone interact. energy: -1.123 local terms energy: -50.301222 where: bonds (distance) C4'-P energy: -5.834 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -14.652 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -100.797799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.797799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.342486 (E_RNA) where: Base-Base interactions energy: -62.480 where: short stacking energy: -13.830 Base-Backbone interact. energy: 0.881 local terms energy: -54.744101 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -10.748 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -3.639 Dist. restrs. and SS energy: 15.545 (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: 475 Temperature: 0.900000 Total energy: -242.499166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.499166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.547201 (E_RNA) where: Base-Base interactions energy: -161.073 where: short stacking energy: -72.175 Base-Backbone interact. energy: -0.070 local terms energy: -81.404839 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -18.891 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: 2 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -206.755613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.755613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.304989 (E_RNA) where: Base-Base interactions energy: -130.162 where: short stacking energy: -47.043 Base-Backbone interact. energy: -1.067 local terms energy: -76.653462 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -213.541294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.541294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.806683 (E_RNA) where: Base-Base interactions energy: -145.363 where: short stacking energy: -63.543 Base-Backbone interact. energy: 0.345 local terms energy: -70.473316 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -11.876 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -185.497984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.497984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.073212 (E_RNA) where: Base-Base interactions energy: -119.372 where: short stacking energy: -41.373 Base-Backbone interact. energy: -0.024 local terms energy: -66.755648 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -8.687 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -15.612 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -169.110932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.110932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.702382 (E_RNA) where: Base-Base interactions energy: -108.820 where: short stacking energy: -36.178 Base-Backbone interact. energy: -1.012 local terms energy: -61.494885 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: -8.972 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -161.130439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.130439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.232737 (E_RNA) where: Base-Base interactions energy: -100.465 where: short stacking energy: -36.224 Base-Backbone interact. energy: -0.557 local terms energy: -65.210333 where: bonds (distance) C4'-P energy: -10.616 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -158.269393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.269393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.291888 (E_RNA) where: Base-Base interactions energy: -111.751 where: short stacking energy: -37.896 Base-Backbone interact. energy: -0.676 local terms energy: -48.864931 where: bonds (distance) C4'-P energy: -6.010 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -13.604 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -5.761 Dist. restrs. and SS energy: 3.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -78.283845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.283845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.944527 (E_RNA) where: Base-Base interactions energy: -46.462 where: short stacking energy: -14.145 Base-Backbone interact. energy: -0.368 local terms energy: -44.354575 where: bonds (distance) C4'-P energy: -9.185 bonds (distance) P-C4' energy: -15.258 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: 2.143 Dist. restrs. and SS energy: 10.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -214.274362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.274362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.385834 (E_RNA) where: Base-Base interactions energy: -139.849 where: short stacking energy: -51.831 Base-Backbone interact. energy: -1.251 local terms energy: -73.286199 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -13.549 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -239.083375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.083375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.112855 (E_RNA) where: Base-Base interactions energy: -155.091 where: short stacking energy: -69.258 Base-Backbone interact. energy: -0.267 local terms energy: -83.754608 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -17.945 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: 3 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -214.411322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.411322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.594265 (E_RNA) where: Base-Base interactions energy: -139.856 where: short stacking energy: -58.340 Base-Backbone interact. energy: -0.471 local terms energy: -74.267377 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -12.002 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -13.473 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: 8 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -197.924654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.924654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.043157 (E_RNA) where: Base-Base interactions energy: -131.009 where: short stacking energy: -50.314 Base-Backbone interact. energy: -0.242 local terms energy: -70.372510 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -10.173 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -179.008881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.008881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.620024 (E_RNA) where: Base-Base interactions energy: -124.302 where: short stacking energy: -55.647 Base-Backbone interact. energy: -0.315 local terms energy: -57.003772 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -12.436 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -186.546408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.546408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.305940 (E_RNA) where: Base-Base interactions energy: -125.270 where: short stacking energy: -54.020 Base-Backbone interact. energy: -0.686 local terms energy: -62.196738 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -12.046 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -145.209941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.209941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.183201 (E_RNA) where: Base-Base interactions energy: -93.259 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.635 local terms energy: -54.535516 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 2.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -72.241767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.241767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.775218 (E_RNA) where: Base-Base interactions energy: -40.215 where: short stacking energy: -11.686 Base-Backbone interact. energy: -0.300 local terms energy: -40.091476 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -4.561 tors. eta vs tors. theta energy: 5.296 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -220.053314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.053314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.382131 (E_RNA) where: Base-Base interactions energy: -143.159 where: short stacking energy: -57.688 Base-Backbone interact. energy: -1.165 local terms energy: -76.057868 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -15.999 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: 3 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -229.667148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.667148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.984364 (E_RNA) where: Base-Base interactions energy: -153.663 where: short stacking energy: -70.113 Base-Backbone interact. energy: 0.961 local terms energy: -77.281960 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -227.428224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.428224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.676496 (E_RNA) where: Base-Base interactions energy: -148.442 where: short stacking energy: -60.782 Base-Backbone interact. energy: -0.573 local terms energy: -78.661857 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.559 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -18.125 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -192.242575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.242575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.379583 (E_RNA) where: Base-Base interactions energy: -131.988 where: short stacking energy: -52.151 Base-Backbone interact. energy: -0.309 local terms energy: -61.398166 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -205.961153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.961153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.669564 (E_RNA) where: Base-Base interactions energy: -132.518 where: short stacking energy: -54.887 Base-Backbone interact. energy: -0.177 local terms energy: -75.692003 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -11.143 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -170.151938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.020227 (E_RNA) where: Base-Base interactions energy: -117.415 where: short stacking energy: -46.504 Base-Backbone interact. energy: -0.812 local terms energy: -55.297727 where: bonds (distance) C4'-P energy: -7.333 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -143.471867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.471867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.178378 (E_RNA) where: Base-Base interactions energy: -94.953 where: short stacking energy: -36.331 Base-Backbone interact. energy: -0.043 local terms energy: -56.182493 where: bonds (distance) C4'-P energy: -1.140 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 7.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -84.982874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.982874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.117658 (E_RNA) where: Base-Base interactions energy: -53.941 where: short stacking energy: -7.787 Base-Backbone interact. energy: -0.882 local terms energy: -35.295197 where: bonds (distance) C4'-P energy: -10.266 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: 7.899 Dist. restrs. and SS energy: 5.135 (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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -229.487069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.487069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.276089 (E_RNA) where: Base-Base interactions energy: -151.046 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.659 local terms energy: -78.797162 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -16.408 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -215.438816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.438816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.557845 (E_RNA) where: Base-Base interactions energy: -143.114 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.803 local terms energy: -71.640404 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -14.764 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: 5 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -226.735782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.735782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.259537 (E_RNA) where: Base-Base interactions energy: -148.927 where: short stacking energy: -66.060 Base-Backbone interact. energy: -0.359 local terms energy: -77.973175 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -14.557 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -197.333348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.333348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.611018 (E_RNA) where: Base-Base interactions energy: -133.948 where: short stacking energy: -48.458 Base-Backbone interact. energy: -0.809 local terms energy: -64.182064 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -11.021 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -201.450212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.450212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.179509 (E_RNA) where: Base-Base interactions energy: -132.998 where: short stacking energy: -54.333 Base-Backbone interact. energy: -0.261 local terms energy: -69.664600 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -162.861805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.861805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.414476 (E_RNA) where: Base-Base interactions energy: -110.231 where: short stacking energy: -38.778 Base-Backbone interact. energy: -0.108 local terms energy: -53.075116 where: bonds (distance) C4'-P energy: -8.785 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -9.581 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: 7, replica: 7 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -133.213041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.213041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.145632 (E_RNA) where: Base-Base interactions energy: -77.971 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.673 local terms energy: -58.501198 where: bonds (distance) C4'-P energy: -10.926 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 3.933 (S_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: 1.350000 Total energy: -101.128019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.128019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.351940 (E_RNA) where: Base-Base interactions energy: -52.803 where: short stacking energy: -14.896 Base-Backbone interact. energy: -0.310 local terms energy: -55.285786 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -14.909 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -236.241405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.241405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.289147 (E_RNA) where: Base-Base interactions energy: -157.397 where: short stacking energy: -71.032 Base-Backbone interact. energy: -0.605 local terms energy: -79.439530 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -15.041 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -230.917974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.917974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.245579 (E_RNA) where: Base-Base interactions energy: -155.978 where: short stacking energy: -65.867 Base-Backbone interact. energy: -0.396 local terms energy: -74.871859 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -219.140815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.140815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.814970 (E_RNA) where: Base-Base interactions energy: -144.461 where: short stacking energy: -60.362 Base-Backbone interact. energy: -1.124 local terms energy: -74.230098 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.092857 Total energy: -191.092970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.092970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.739943 (E_RNA) where: Base-Base interactions energy: -126.259 where: short stacking energy: -49.057 Base-Backbone interact. energy: -0.591 local terms energy: -65.472896 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -14.029 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -193.568344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.568344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.105721 (E_RNA) where: Base-Base interactions energy: -130.427 where: short stacking energy: -49.149 Base-Backbone interact. energy: -0.213 local terms energy: -63.466083 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -9.428 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -12.389 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: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -165.629915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.629915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.309090 (E_RNA) where: Base-Base interactions energy: -109.183 where: short stacking energy: -36.932 Base-Backbone interact. energy: -0.667 local terms energy: -58.302525 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -12.212 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 1.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -141.713815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.713815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.740231 (E_RNA) where: Base-Base interactions energy: -88.995 where: short stacking energy: -24.532 Base-Backbone interact. energy: -0.361 local terms energy: -58.014000 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -12.238 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 4.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -98.726777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.726777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.787278 (E_RNA) where: Base-Base interactions energy: -59.130 where: short stacking energy: -18.595 Base-Backbone interact. energy: 1.005 local terms energy: -48.662508 where: bonds (distance) C4'-P energy: -12.677 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -10.494 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: 2.877 Dist. restrs. and SS energy: 8.061 (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: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -234.861904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.861904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.035696 (E_RNA) where: Base-Base interactions energy: -153.062 where: short stacking energy: -64.414 Base-Backbone interact. energy: -0.315 local terms energy: -82.508033 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -17.761 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -241.658610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.658610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.858245 (E_RNA) where: Base-Base interactions energy: -161.493 where: short stacking energy: -70.786 Base-Backbone interact. energy: -0.729 local terms energy: -80.262062 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.028571 Total energy: -203.366559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.366559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.658273 (E_RNA) where: Base-Base interactions energy: -132.946 where: short stacking energy: -50.282 Base-Backbone interact. energy: -1.022 local terms energy: -69.689561 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -10.829 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: 4 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -196.007849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.007849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.664419 (E_RNA) where: Base-Base interactions energy: -126.608 where: short stacking energy: -50.427 Base-Backbone interact. energy: -0.705 local terms energy: -69.723504 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -203.046484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.046484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.445149 (E_RNA) where: Base-Base interactions energy: -137.327 where: short stacking energy: -60.878 Base-Backbone interact. energy: 2.020 local terms energy: -68.487604 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -13.084 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -163.527264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.527264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.287880 (E_RNA) where: Base-Base interactions energy: -108.668 where: short stacking energy: -34.748 Base-Backbone interact. energy: 0.665 local terms energy: -56.284837 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -177.732385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.732385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.875622 (E_RNA) where: Base-Base interactions energy: -112.890 where: short stacking energy: -47.504 Base-Backbone interact. energy: -0.153 local terms energy: -66.833097 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -9.688 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 2.143 (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: 480 Temperature: 1.350000 Total energy: -79.935930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.935930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.305840 (E_RNA) where: Base-Base interactions energy: -54.399 where: short stacking energy: -21.326 Base-Backbone interact. energy: 1.249 local terms energy: -46.264821 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -10.600 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: 2.724 Dist. restrs. and SS energy: 18.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -237.665675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.665675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.174438 (E_RNA) where: Base-Base interactions energy: -156.265 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.274 local terms energy: -82.113354 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -17.217 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -239.198216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.198216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.274461 (E_RNA) where: Base-Base interactions energy: -165.042 where: short stacking energy: -69.561 Base-Backbone interact. energy: -0.400 local terms energy: -74.781987 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -17.625 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -17.718 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -205.438578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.438578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.867152 (E_RNA) where: Base-Base interactions energy: -136.528 where: short stacking energy: -49.272 Base-Backbone interact. energy: -0.638 local terms energy: -68.701173 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -13.339 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -204.647845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.647845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.956142 (E_RNA) where: Base-Base interactions energy: -134.642 where: short stacking energy: -49.700 Base-Backbone interact. energy: -0.646 local terms energy: -69.668471 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -15.366 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: 8 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -178.724049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.724049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.164518 (E_RNA) where: Base-Base interactions energy: -117.753 where: short stacking energy: -46.761 Base-Backbone interact. energy: 0.552 local terms energy: -63.973698 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -182.514503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.514503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.806833 (E_RNA) where: Base-Base interactions energy: -127.230 where: short stacking energy: -53.084 Base-Backbone interact. energy: -0.496 local terms energy: -56.080888 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -7.220 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 1.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -159.865287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.865287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.529267 (E_RNA) where: Base-Base interactions energy: -99.389 where: short stacking energy: -38.948 Base-Backbone interact. energy: -0.221 local terms energy: -62.511594 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -102.686191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.686191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.490737 (E_RNA) where: Base-Base interactions energy: -65.913 where: short stacking energy: -13.533 Base-Backbone interact. energy: -0.156 local terms energy: -50.388694 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -1.532 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 11.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -236.297957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.297957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.792564 (E_RNA) where: Base-Base interactions energy: -157.382 where: short stacking energy: -72.522 Base-Backbone interact. energy: -0.457 local terms energy: -81.095679 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -17.305 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -233.551388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.551388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733396 (E_RNA) where: Base-Base interactions energy: -151.028 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.290 local terms energy: -82.415665 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -19.328 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: 2 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -207.452327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.452327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.568509 (E_RNA) where: Base-Base interactions energy: -138.308 where: short stacking energy: -51.433 Base-Backbone interact. energy: -0.525 local terms energy: -68.735271 where: bonds (distance) C4'-P energy: -11.427 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -16.166 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: 4 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -193.801365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.801365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.266004 (E_RNA) where: Base-Base interactions energy: -127.817 where: short stacking energy: -47.123 Base-Backbone interact. energy: -0.581 local terms energy: -65.867807 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -9.843 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -9.797 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: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -177.780185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.780185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.881634 (E_RNA) where: Base-Base interactions energy: -121.272 where: short stacking energy: -43.181 Base-Backbone interact. energy: -0.430 local terms energy: -58.446109 where: bonds (distance) C4'-P energy: -10.585 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -10.595 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -187.169259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.169259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.129010 (E_RNA) where: Base-Base interactions energy: -122.899 where: short stacking energy: -48.505 Base-Backbone interact. energy: -0.396 local terms energy: -64.833795 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -15.323 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -168.069942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.069942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.515135 (E_RNA) where: Base-Base interactions energy: -104.469 where: short stacking energy: -35.330 Base-Backbone interact. energy: -0.210 local terms energy: -68.144779 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -15.157 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -121.384001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.384001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.291942 (E_RNA) where: Base-Base interactions energy: -77.921 where: short stacking energy: -26.993 Base-Backbone interact. energy: -0.800 local terms energy: -50.914171 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -12.300 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -10.410 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -231.942833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.942833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.255089 (E_RNA) where: Base-Base interactions energy: -151.286 where: short stacking energy: -61.227 Base-Backbone interact. energy: -0.520 local terms energy: -80.448434 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -227.768230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.768230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.022537 (E_RNA) where: Base-Base interactions energy: -150.840 where: short stacking energy: -58.200 Base-Backbone interact. energy: -0.169 local terms energy: -77.013986 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -205.973441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.973441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.458886 (E_RNA) where: Base-Base interactions energy: -137.102 where: short stacking energy: -47.814 Base-Backbone interact. energy: -0.738 local terms energy: -69.330544 where: bonds (distance) C4'-P energy: -11.510 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -14.616 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -192.089073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.089073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.536083 (E_RNA) where: Base-Base interactions energy: -126.409 where: short stacking energy: -44.275 Base-Backbone interact. energy: -0.582 local terms energy: -66.348389 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -4.604 tors. eta vs tors. theta energy: -9.843 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -180.074892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.074892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.872465 (E_RNA) where: Base-Base interactions energy: -118.916 where: short stacking energy: -47.445 Base-Backbone interact. energy: 0.195 local terms energy: -62.151453 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: -11.038 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -204.045061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.045061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.548516 (E_RNA) where: Base-Base interactions energy: -135.875 where: short stacking energy: -51.406 Base-Backbone interact. energy: -0.541 local terms energy: -68.132481 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -170.630476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.630476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.875466 (E_RNA) where: Base-Base interactions energy: -115.534 where: short stacking energy: -43.272 Base-Backbone interact. energy: -0.378 local terms energy: -60.304626 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -12.317 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -124.933542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.933542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.632170 (E_RNA) where: Base-Base interactions energy: -88.835 where: short stacking energy: -30.707 Base-Backbone interact. energy: 0.013 local terms energy: -48.010901 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -11.960 flat angles C4'-P-C4' energy: -11.516 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.201 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -229.598419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.598419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.239668 (E_RNA) where: Base-Base interactions energy: -152.476 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.151 local terms energy: -77.612742 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -18.813 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -220.904953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.904953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.560674 (E_RNA) where: Base-Base interactions energy: -144.618 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.397 local terms energy: -76.545426 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -15.625 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -212.911798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.911798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.286609 (E_RNA) where: Base-Base interactions energy: -134.871 where: short stacking energy: -45.917 Base-Backbone interact. energy: -0.365 local terms energy: -78.050809 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -14.370 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -195.958446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.958446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.645616 (E_RNA) where: Base-Base interactions energy: -129.863 where: short stacking energy: -44.343 Base-Backbone interact. energy: -0.636 local terms energy: -66.354730 where: bonds (distance) C4'-P energy: -13.369 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -12.435 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -185.465715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.465715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.777920 (E_RNA) where: Base-Base interactions energy: -131.375 where: short stacking energy: -52.004 Base-Backbone interact. energy: -0.729 local terms energy: -54.673776 where: bonds (distance) C4'-P energy: -7.351 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -9.563 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -189.496923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.496923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.854119 (E_RNA) where: Base-Base interactions energy: -121.704 where: short stacking energy: -44.505 Base-Backbone interact. energy: -0.181 local terms energy: -67.969251 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -13.430 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -14.847 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: 1 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -166.461204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.461204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.663125 (E_RNA) where: Base-Base interactions energy: -115.162 where: short stacking energy: -36.666 Base-Backbone interact. energy: -0.275 local terms energy: -54.811140 where: bonds (distance) C4'-P energy: -9.133 bonds (distance) P-C4' energy: -15.465 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -4.463 tors. eta vs tors. theta energy: -12.615 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -106.458342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.458342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.564008 (E_RNA) where: Base-Base interactions energy: -77.156 where: short stacking energy: -23.183 Base-Backbone interact. energy: 1.492 local terms energy: -43.731630 where: bonds (distance) C4'-P energy: -11.708 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -10.046 flat angles P-C4'-P energy: -7.750 tors. eta vs tors. theta energy: -0.900 Dist. restrs. and SS energy: 9.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.831 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -238.026642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.026642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.270401 (E_RNA) where: Base-Base interactions energy: -157.270 where: short stacking energy: -69.693 Base-Backbone interact. energy: -0.304 local terms energy: -80.697192 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -16.914 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -231.618838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.618838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.794402 (E_RNA) where: Base-Base interactions energy: -150.572 where: short stacking energy: -66.496 Base-Backbone interact. energy: -0.723 local terms energy: -80.499634 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -19.706 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: 485 Temperature: 1.028571 Total energy: -220.140510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.140510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.214450 (E_RNA) where: Base-Base interactions energy: -139.613 where: short stacking energy: -52.102 Base-Backbone interact. energy: 0.914 local terms energy: -81.515735 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -14.011 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -194.934216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.934216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.158497 (E_RNA) where: Base-Base interactions energy: -128.332 where: short stacking energy: -53.520 Base-Backbone interact. energy: -0.721 local terms energy: -66.457582 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -9.890 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -173.652927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.652927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.146286 (E_RNA) where: Base-Base interactions energy: -126.138 where: short stacking energy: -42.123 Base-Backbone interact. energy: -0.925 local terms energy: -47.323919 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -5.128 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -6.943 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -192.853665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.853665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.926939 (E_RNA) where: Base-Base interactions energy: -126.464 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.195 local terms energy: -67.268081 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -13.915 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -166.057489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.057489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.146620 (E_RNA) where: Base-Base interactions energy: -114.688 where: short stacking energy: -47.012 Base-Backbone interact. energy: -0.351 local terms energy: -53.626736 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -8.333 flat angles C4'-P-C4' energy: -11.203 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -128.363896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.363896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.302737 (E_RNA) where: Base-Base interactions energy: -78.441 where: short stacking energy: -31.168 Base-Backbone interact. energy: -1.018 local terms energy: -58.844280 where: bonds (distance) C4'-P energy: -13.771 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -9.461 tors. eta vs tors. theta energy: -4.112 Dist. restrs. and SS energy: 9.939 (S_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: 486 Temperature: 0.900000 Total energy: -240.466543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.466543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.484791 (E_RNA) where: Base-Base interactions energy: -157.880 where: short stacking energy: -68.205 Base-Backbone interact. energy: -0.229 local terms energy: -82.375423 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -226.936273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.936273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.962509 (E_RNA) where: Base-Base interactions energy: -153.661 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.303 local terms energy: -72.999398 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -9.696 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -205.932857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.932857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.816885 (E_RNA) where: Base-Base interactions energy: -137.176 where: short stacking energy: -57.075 Base-Backbone interact. energy: -0.441 local terms energy: -69.640980 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -202.799241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.799241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.669450 (E_RNA) where: Base-Base interactions energy: -135.784 where: short stacking energy: -51.271 Base-Backbone interact. energy: -0.919 local terms energy: -66.966103 where: bonds (distance) C4'-P energy: -9.757 bonds (distance) P-C4' energy: -14.361 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -13.650 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: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -200.035536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.035536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.284529 (E_RNA) where: Base-Base interactions energy: -130.001 where: short stacking energy: -50.920 Base-Backbone interact. energy: -0.268 local terms energy: -70.015898 where: bonds (distance) C4'-P energy: -9.572 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -12.013 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -187.092480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.092480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.287258 (E_RNA) where: Base-Base interactions energy: -118.795 where: short stacking energy: -47.705 Base-Backbone interact. energy: -0.616 local terms energy: -67.876196 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -13.569 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -14.702 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -169.516926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.516926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.105458 (E_RNA) where: Base-Base interactions energy: -114.653 where: short stacking energy: -43.270 Base-Backbone interact. energy: -0.443 local terms energy: -56.679214 where: bonds (distance) C4'-P energy: -6.929 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -126.693230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.693230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.243011 (E_RNA) where: Base-Base interactions energy: -84.899 where: short stacking energy: -39.875 Base-Backbone interact. energy: -0.294 local terms energy: -49.050836 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -9.555 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -5.771 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 7.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -240.565281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.565281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.607013 (E_RNA) where: Base-Base interactions energy: -156.567 where: short stacking energy: -70.085 Base-Backbone interact. energy: -0.301 local terms energy: -84.738572 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 1.042 (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: 487 Temperature: 0.964286 Total energy: -233.479476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.479476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.733670 (E_RNA) where: Base-Base interactions energy: -151.194 where: short stacking energy: -62.284 Base-Backbone interact. energy: -0.377 local terms energy: -82.162537 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -217.610152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.610152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.767321 (E_RNA) where: Base-Base interactions energy: -141.597 where: short stacking energy: -59.070 Base-Backbone interact. energy: -0.552 local terms energy: -75.617898 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -15.595 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -211.343485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.343485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.415000 (E_RNA) where: Base-Base interactions energy: -142.035 where: short stacking energy: -54.738 Base-Backbone interact. energy: -0.555 local terms energy: -70.040908 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -195.741865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.741865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.128190 (E_RNA) where: Base-Base interactions energy: -124.935 where: short stacking energy: -47.352 Base-Backbone interact. energy: -0.548 local terms energy: -71.645493 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -197.566048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.566048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.128791 (E_RNA) where: Base-Base interactions energy: -130.459 where: short stacking energy: -53.375 Base-Backbone interact. energy: -0.156 local terms energy: -68.652660 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -19.158 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -13.066 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -169.121563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.121563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.391111 (E_RNA) where: Base-Base interactions energy: -104.081 where: short stacking energy: -40.292 Base-Backbone interact. energy: -0.406 local terms energy: -66.904044 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: -12.256 Dist. restrs. and SS energy: 2.270 (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: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -132.688711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.688711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.263263 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -36.836 Base-Backbone interact. energy: -1.052 local terms energy: -60.458521 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -13.124 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 9.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -236.346687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.346687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.600320 (E_RNA) where: Base-Base interactions energy: -161.449 where: short stacking energy: -74.295 Base-Backbone interact. energy: -0.849 local terms energy: -74.302509 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -13.614 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -18.540 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -237.426114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.426114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.564473 (E_RNA) where: Base-Base interactions energy: -159.199 where: short stacking energy: -71.570 Base-Backbone interact. energy: -0.288 local terms energy: -78.154920 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -216.035260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.035260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.494195 (E_RNA) where: Base-Base interactions energy: -139.946 where: short stacking energy: -56.754 Base-Backbone interact. energy: 0.790 local terms energy: -77.338180 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -197.485733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.485733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.652488 (E_RNA) where: Base-Base interactions energy: -138.052 where: short stacking energy: -55.429 Base-Backbone interact. energy: 0.042 local terms energy: -59.642189 where: bonds (distance) C4'-P energy: -11.008 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -9.996 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -189.107688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.107688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.223642 (E_RNA) where: Base-Base interactions energy: -126.951 where: short stacking energy: -45.161 Base-Backbone interact. energy: -0.735 local terms energy: -61.974524 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -12.343 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -184.853074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.853074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.191210 (E_RNA) where: Base-Base interactions energy: -119.470 where: short stacking energy: -43.786 Base-Backbone interact. energy: -1.684 local terms energy: -65.037833 where: bonds (distance) C4'-P energy: -13.224 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -12.358 Dist. restrs. and SS energy: 1.338 (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: 488 Temperature: 1.285714 Total energy: -133.315851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.315851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.941597 (E_RNA) where: Base-Base interactions energy: -80.677 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.167 local terms energy: -60.157311 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -10.330 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -8.300 Dist. restrs. and SS energy: 7.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -158.767304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.767304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.811210 (E_RNA) where: Base-Base interactions energy: -114.298 where: short stacking energy: -43.235 Base-Backbone interact. energy: -0.142 local terms energy: -48.371205 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -9.736 flat angles P-C4'-P energy: -5.010 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 4.044 (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: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -237.798623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.798623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.369920 (E_RNA) where: Base-Base interactions energy: -160.553 where: short stacking energy: -72.915 Base-Backbone interact. energy: 1.519 local terms energy: -79.335360 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -12.594 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -18.376 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: 2, replica: 8 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -215.023592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.023592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.373706 (E_RNA) where: Base-Base interactions energy: -131.257 where: short stacking energy: -49.341 Base-Backbone interact. energy: -0.461 local terms energy: -83.655372 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -14.935 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: 5 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -240.336126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.336126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.344760 (E_RNA) where: Base-Base interactions energy: -153.967 where: short stacking energy: -66.509 Base-Backbone interact. energy: -0.262 local terms energy: -86.291372 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -214.863248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.863248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.934015 (E_RNA) where: Base-Base interactions energy: -138.249 where: short stacking energy: -55.349 Base-Backbone interact. energy: 0.515 local terms energy: -77.199377 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -7.955 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -187.209676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.209676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.618130 (E_RNA) where: Base-Base interactions energy: -130.050 where: short stacking energy: -51.423 Base-Backbone interact. energy: 2.915 local terms energy: -60.483246 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -16.223 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -188.237453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.237453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.164172 (E_RNA) where: Base-Base interactions energy: -126.871 where: short stacking energy: -46.129 Base-Backbone interact. energy: -0.269 local terms energy: -62.459219 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -10.389 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: -13.178 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 489 Temperature: 1.285714 Total energy: -128.726221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.726221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.089987 (E_RNA) where: Base-Base interactions energy: -76.241 where: short stacking energy: -31.571 Base-Backbone interact. energy: -0.260 local terms energy: -62.588756 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -3.054 Dist. restrs. and SS energy: 10.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -129.896287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.896287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.900629 (E_RNA) where: Base-Base interactions energy: -83.189 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.219 local terms energy: -55.644912 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -12.899 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -6.588 Dist. restrs. and SS energy: 8.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -229.889437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.889437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.972245 (E_RNA) where: Base-Base interactions energy: -143.673 where: short stacking energy: -59.706 Base-Backbone interact. energy: -0.729 local terms energy: -85.569584 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -16.538 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: 8 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -209.430799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.430799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.805618 (E_RNA) where: Base-Base interactions energy: -140.103 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.465 local terms energy: -69.237541 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -11.806 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -12.277 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: 2 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -209.288759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.288759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.491664 (E_RNA) where: Base-Base interactions energy: -139.842 where: short stacking energy: -56.609 Base-Backbone interact. energy: -0.784 local terms energy: -68.865300 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -15.011 flat angles C4'-P-C4' energy: -9.006 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -221.478218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.478218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.750925 (E_RNA) where: Base-Base interactions energy: -143.288 where: short stacking energy: -61.532 Base-Backbone interact. energy: -0.716 local terms energy: -77.746953 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -14.860 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -192.630353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.630353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.532080 (E_RNA) where: Base-Base interactions energy: -124.602 where: short stacking energy: -37.391 Base-Backbone interact. energy: -0.549 local terms energy: -68.381364 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -9.198 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -180.729854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.729854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.923207 (E_RNA) where: Base-Base interactions energy: -117.257 where: short stacking energy: -48.610 Base-Backbone interact. energy: 0.951 local terms energy: -69.150778 where: bonds (distance) C4'-P energy: -11.092 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 3.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -138.603629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.603629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.594773 (E_RNA) where: Base-Base interactions energy: -86.433 where: short stacking energy: -24.600 Base-Backbone interact. energy: -0.416 local terms energy: -59.320438 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -12.717 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -8.350 Dist. restrs. and SS energy: 6.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -131.827761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.827761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.340813 (E_RNA) where: Base-Base interactions energy: -81.047 where: short stacking energy: -30.978 Base-Backbone interact. energy: 2.480 local terms energy: -58.581670 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -230.640789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.640789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.153401 (E_RNA) where: Base-Base interactions energy: -149.235 where: short stacking energy: -65.300 Base-Backbone interact. energy: -0.500 local terms energy: -81.418399 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -18.385 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -211.850206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.850206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.977706 (E_RNA) where: Base-Base interactions energy: -142.486 where: short stacking energy: -55.185 Base-Backbone interact. energy: -0.709 local terms energy: -68.941484 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.008 tors. eta vs tors. theta energy: -11.000 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -213.657939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.657939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.696524 (E_RNA) where: Base-Base interactions energy: -140.788 where: short stacking energy: -51.484 Base-Backbone interact. energy: -0.184 local terms energy: -72.724498 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -11.653 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: 5 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -217.610201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.610201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.696535 (E_RNA) where: Base-Base interactions energy: -143.835 where: short stacking energy: -57.340 Base-Backbone interact. energy: 1.691 local terms energy: -75.552392 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -15.660 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -183.321396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.321396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.839066 (E_RNA) where: Base-Base interactions energy: -128.520 where: short stacking energy: -47.682 Base-Backbone interact. energy: -0.634 local terms energy: -54.685504 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -7.343 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.221429 Total energy: -144.138026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.138026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.013256 (E_RNA) where: Base-Base interactions energy: -91.369 where: short stacking energy: -31.777 Base-Backbone interact. energy: -0.150 local terms energy: -56.673066 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -11.712 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -7.151 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -182.224858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.224858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.651005 (E_RNA) where: Base-Base interactions energy: -119.276 where: short stacking energy: -40.151 Base-Backbone interact. energy: -0.401 local terms energy: -64.014284 where: bonds (distance) C4'-P energy: -7.244 bonds (distance) P-C4' energy: -15.661 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -141.927348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.927348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.965866 (E_RNA) where: Base-Base interactions energy: -92.073 where: short stacking energy: -39.669 Base-Backbone interact. energy: -0.095 local terms energy: -59.919840 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -11.719 flat angles P-C4'-P energy: -8.626 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -219.457056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.457056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.599260 (E_RNA) where: Base-Base interactions energy: -142.917 where: short stacking energy: -54.152 Base-Backbone interact. energy: -0.744 local terms energy: -76.205169 where: bonds (distance) C4'-P energy: -15.762 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -14.818 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -225.163229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.163229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.313595 (E_RNA) where: Base-Base interactions energy: -142.556 where: short stacking energy: -57.191 Base-Backbone interact. energy: -0.333 local terms energy: -82.424743 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -222.217102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.217102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.300853 (E_RNA) where: Base-Base interactions energy: -144.687 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.160 local terms energy: -77.453356 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -16.318 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: 492 Temperature: 1.092857 Total energy: -197.742265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.742265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.109863 (E_RNA) where: Base-Base interactions energy: -121.820 where: short stacking energy: -43.204 Base-Backbone interact. energy: -0.279 local terms energy: -76.011341 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -14.859 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: 7 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -176.509528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.509528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.251068 (E_RNA) where: Base-Base interactions energy: -127.248 where: short stacking energy: -54.825 Base-Backbone interact. energy: -0.170 local terms energy: -52.119162 where: bonds (distance) C4'-P energy: -10.443 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -10.931 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -11.580 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -163.642555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.642555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.698100 (E_RNA) where: Base-Base interactions energy: -108.488 where: short stacking energy: -44.034 Base-Backbone interact. energy: -0.286 local terms energy: -58.108937 where: bonds (distance) C4'-P energy: -5.222 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -176.729834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.729834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.816640 (E_RNA) where: Base-Base interactions energy: -122.113 where: short stacking energy: -46.338 Base-Backbone interact. energy: -1.235 local terms energy: -58.860695 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 4.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -149.532931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.532931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.252539 (E_RNA) where: Base-Base interactions energy: -102.186 where: short stacking energy: -44.145 Base-Backbone interact. energy: -0.133 local terms energy: -56.345406 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -8.530 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 8.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -214.716300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.716300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.088630 (E_RNA) where: Base-Base interactions energy: -142.899 where: short stacking energy: -53.688 Base-Backbone interact. energy: -0.808 local terms energy: -71.381164 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -13.624 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -223.409094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.409094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.646542 (E_RNA) where: Base-Base interactions energy: -145.580 where: short stacking energy: -56.478 Base-Backbone interact. energy: -0.111 local terms energy: -77.955078 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -15.087 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: 493 Temperature: 1.028571 Total energy: -230.292150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.292150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.331560 (E_RNA) where: Base-Base interactions energy: -149.524 where: short stacking energy: -68.265 Base-Backbone interact. energy: 0.062 local terms energy: -80.869531 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -15.704 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: 493 Temperature: 1.092857 Total energy: -206.013093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.013093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.501469 (E_RNA) where: Base-Base interactions energy: -135.553 where: short stacking energy: -53.528 Base-Backbone interact. energy: 1.202 local terms energy: -72.511487 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -177.366574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.366574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.278281 (E_RNA) where: Base-Base interactions energy: -115.738 where: short stacking energy: -45.984 Base-Backbone interact. energy: -1.238 local terms energy: -62.301712 where: bonds (distance) C4'-P energy: -10.784 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -13.191 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -163.940122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.940122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.196674 (E_RNA) where: Base-Base interactions energy: -112.091 where: short stacking energy: -37.307 Base-Backbone interact. energy: -0.130 local terms energy: -53.193588 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -5.456 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -163.403250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.403250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.871954 (E_RNA) where: Base-Base interactions energy: -105.517 where: short stacking energy: -37.302 Base-Backbone interact. energy: -0.429 local terms energy: -66.218543 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -14.207 flat angles P-C4'-P energy: -11.254 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 5.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.292 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -142.071037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.071037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.356302 (E_RNA) where: Base-Base interactions energy: -94.079 where: short stacking energy: -30.040 Base-Backbone interact. energy: -0.145 local terms energy: -53.278574 where: bonds (distance) C4'-P energy: -9.884 bonds (distance) P-C4' energy: -11.372 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 5.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -236.631734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.631734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.905399 (E_RNA) where: Base-Base interactions energy: -153.238 where: short stacking energy: -68.571 Base-Backbone interact. energy: -0.386 local terms energy: -83.281093 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -20.185 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: 2 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -207.148283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.148283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.574738 (E_RNA) where: Base-Base interactions energy: -129.404 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.430 local terms energy: -77.740911 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -13.378 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -209.292659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.292659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.652218 (E_RNA) where: Base-Base interactions energy: -145.299 where: short stacking energy: -59.435 Base-Backbone interact. energy: -0.390 local terms energy: -65.087220 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -14.070 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -206.005784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.005784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.258092 (E_RNA) where: Base-Base interactions energy: -138.878 where: short stacking energy: -54.078 Base-Backbone interact. energy: -0.361 local terms energy: -67.019359 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -168.046019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.046019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.135161 (E_RNA) where: Base-Base interactions energy: -113.290 where: short stacking energy: -43.886 Base-Backbone interact. energy: 0.407 local terms energy: -62.251773 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -13.698 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -8.624 Dist. restrs. and SS energy: 7.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -181.817320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.817320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.333522 (E_RNA) where: Base-Base interactions energy: -116.512 where: short stacking energy: -31.756 Base-Backbone interact. energy: -0.556 local terms energy: -65.264989 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -11.672 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: 6 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -152.381573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.381573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.282884 (E_RNA) where: Base-Base interactions energy: -103.942 where: short stacking energy: -45.942 Base-Backbone interact. energy: -0.191 local terms energy: -54.150266 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -8.655 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: -9.354 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -172.308083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.308083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.034773 (E_RNA) where: Base-Base interactions energy: -116.952 where: short stacking energy: -40.290 Base-Backbone interact. energy: -0.698 local terms energy: -57.401997 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -10.787 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.017 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -236.991374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.991374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.138150 (E_RNA) where: Base-Base interactions energy: -156.985 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.242 local terms energy: -80.093983 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -16.440 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -222.197089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.300826 (E_RNA) where: Base-Base interactions energy: -144.513 where: short stacking energy: -59.584 Base-Backbone interact. energy: -1.137 local terms energy: -76.650700 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -17.508 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: 2 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -199.202525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.202525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.326700 (E_RNA) where: Base-Base interactions energy: -130.265 where: short stacking energy: -54.314 Base-Backbone interact. energy: 1.369 local terms energy: -71.430496 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -12.909 Dist. restrs. and SS energy: 1.124 (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: 8 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -198.006413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.006413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.285662 (E_RNA) where: Base-Base interactions energy: -128.367 where: short stacking energy: -46.081 Base-Backbone interact. energy: -0.312 local terms energy: -70.606224 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -10.886 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -168.987295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.987295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.514611 (E_RNA) where: Base-Base interactions energy: -114.659 where: short stacking energy: -38.876 Base-Backbone interact. energy: 0.328 local terms energy: -59.499391 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -6.064 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -155.320633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.320633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.456132 (E_RNA) where: Base-Base interactions energy: -105.215 where: short stacking energy: -37.586 Base-Backbone interact. energy: 1.177 local terms energy: -56.349706 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -10.573 flat angles P-C4'-P energy: -3.772 tors. eta vs tors. theta energy: -6.293 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.932 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -187.280871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.280871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.371060 (E_RNA) where: Base-Base interactions energy: -132.205 where: short stacking energy: -48.068 Base-Backbone interact. energy: 0.983 local terms energy: -56.149092 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -11.716 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -8.238 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: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -161.868565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.868565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.040379 (E_RNA) where: Base-Base interactions energy: -113.055 where: short stacking energy: -37.854 Base-Backbone interact. energy: -0.678 local terms energy: -49.509102 where: bonds (distance) C4'-P energy: -6.758 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -11.388 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.202 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -228.864232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.864232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.520264 (E_RNA) where: Base-Base interactions energy: -147.252 where: short stacking energy: -64.724 Base-Backbone interact. energy: -0.632 local terms energy: -81.636336 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -17.447 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: 2, replica: 5 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -219.480179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.480179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.864137 (E_RNA) where: Base-Base interactions energy: -151.318 where: short stacking energy: -65.716 Base-Backbone interact. energy: -0.185 local terms energy: -68.898620 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -15.682 flat angles P-C4'-P energy: -9.414 tors. eta vs tors. theta energy: -17.174 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -198.021590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.021590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.296106 (E_RNA) where: Base-Base interactions energy: -128.187 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.184 local terms energy: -72.228982 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -16.548 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -182.912338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.912338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.512863 (E_RNA) where: Base-Base interactions energy: -116.505 where: short stacking energy: -41.703 Base-Backbone interact. energy: -0.928 local terms energy: -67.079548 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -170.284223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.284223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.850341 (E_RNA) where: Base-Base interactions energy: -107.509 where: short stacking energy: -38.808 Base-Backbone interact. energy: 0.450 local terms energy: -67.006992 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -5.921 tors. eta vs tors. theta energy: -12.075 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -176.709571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.709571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.742607 (E_RNA) where: Base-Base interactions energy: -115.273 where: short stacking energy: -49.255 Base-Backbone interact. energy: 1.559 local terms energy: -65.309709 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -9.860 flat angles P-C4'-P energy: -5.959 tors. eta vs tors. theta energy: -13.348 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -167.533251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.533251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.954269 (E_RNA) where: Base-Base interactions energy: -111.481 where: short stacking energy: -35.115 Base-Backbone interact. energy: -0.493 local terms energy: -55.980151 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -8.594 flat angles P-C4'-P energy: -7.339 tors. eta vs tors. theta energy: -8.774 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -150.395604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.395604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.743235 (E_RNA) where: Base-Base interactions energy: -97.636 where: short stacking energy: -30.027 Base-Backbone interact. energy: 2.196 local terms energy: -56.768636 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -5.575 tors. eta vs tors. theta energy: -6.854 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -237.580297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.580297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.626007 (E_RNA) where: Base-Base interactions energy: -161.531 where: short stacking energy: -70.450 Base-Backbone interact. energy: -1.657 local terms energy: -74.453543 where: bonds (distance) C4'-P energy: -12.517 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -214.323725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.323725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.794074 (E_RNA) where: Base-Base interactions energy: -138.820 where: short stacking energy: -61.310 Base-Backbone interact. energy: 0.377 local terms energy: -76.543498 where: bonds (distance) C4'-P energy: -10.561 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -217.170036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.170036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.257627 (E_RNA) where: Base-Base interactions energy: -147.694 where: short stacking energy: -63.845 Base-Backbone interact. energy: -0.291 local terms energy: -69.532160 where: bonds (distance) C4'-P energy: -10.396 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -16.581 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -178.574429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.574429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.413241 (E_RNA) where: Base-Base interactions energy: -112.620 where: short stacking energy: -49.611 Base-Backbone interact. energy: -0.613 local terms energy: -70.665672 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -14.605 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 3.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -171.998505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.998505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.455606 (E_RNA) where: Base-Base interactions energy: -112.576 where: short stacking energy: -50.381 Base-Backbone interact. energy: 1.304 local terms energy: -63.183891 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -6.241 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 2.457 (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: 497 Temperature: 1.221429 Total energy: -179.747699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.747699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.898774 (E_RNA) where: Base-Base interactions energy: -122.097 where: short stacking energy: -50.363 Base-Backbone interact. energy: -0.390 local terms energy: -59.411146 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -11.805 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -14.745 Dist. restrs. and SS energy: 2.151 (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: 1 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -167.897572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.897572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.033781 (E_RNA) where: Base-Base interactions energy: -118.583 where: short stacking energy: -47.216 Base-Backbone interact. energy: 0.858 local terms energy: -55.188687 where: bonds (distance) C4'-P energy: -15.079 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -13.840 flat angles P-C4'-P energy: -4.506 tors. eta vs tors. theta energy: -8.799 Dist. restrs. and SS energy: 4.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -144.561364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.561364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.988154 (E_RNA) where: Base-Base interactions energy: -94.857 where: short stacking energy: -30.889 Base-Backbone interact. energy: -0.488 local terms energy: -53.644038 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -4.754 Dist. restrs. and SS energy: 4.427 (S_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: -229.693038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.693038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.793520 (E_RNA) where: Base-Base interactions energy: -146.703 where: short stacking energy: -62.601 Base-Backbone interact. energy: -0.218 local terms energy: -82.872301 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -19.716 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: 3 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -240.551413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.551413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.584919 (E_RNA) where: Base-Base interactions energy: -152.575 where: short stacking energy: -63.182 Base-Backbone interact. energy: 0.058 local terms energy: -88.704570 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -16.833 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -219.789346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.789346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.820018 (E_RNA) where: Base-Base interactions energy: -144.600 where: short stacking energy: -62.037 Base-Backbone interact. energy: -0.425 local terms energy: -74.794965 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -178.433950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.433950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.687531 (E_RNA) where: Base-Base interactions energy: -111.474 where: short stacking energy: -51.640 Base-Backbone interact. energy: -0.713 local terms energy: -74.010185 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -15.525 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -178.242687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.242687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.197997 (E_RNA) where: Base-Base interactions energy: -118.792 where: short stacking energy: -46.465 Base-Backbone interact. energy: -0.588 local terms energy: -61.818414 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -164.022527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.022527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.991662 (E_RNA) where: Base-Base interactions energy: -110.652 where: short stacking energy: -44.877 Base-Backbone interact. energy: 0.488 local terms energy: -55.828372 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -11.164 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 1.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -177.209861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.209861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.480522 (E_RNA) where: Base-Base interactions energy: -112.324 where: short stacking energy: -45.723 Base-Backbone interact. energy: -0.549 local terms energy: -65.607532 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -143.289822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.289822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.652155 (E_RNA) where: Base-Base interactions energy: -104.588 where: short stacking energy: -27.104 Base-Backbone interact. energy: -0.713 local terms energy: -39.351371 where: bonds (distance) C4'-P energy: -4.073 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -1.139 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -8.388 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -224.001056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.001056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.090831 (E_RNA) where: Base-Base interactions energy: -144.735 where: short stacking energy: -58.908 Base-Backbone interact. energy: -0.190 local terms energy: -79.165473 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -18.791 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -221.617746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.617746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.372549 (E_RNA) where: Base-Base interactions energy: -152.814 where: short stacking energy: -63.806 Base-Backbone interact. energy: -0.193 local terms energy: -70.807565 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -18.274 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -217.589970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.589970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.678410 (E_RNA) where: Base-Base interactions energy: -141.907 where: short stacking energy: -58.385 Base-Backbone interact. energy: -0.781 local terms energy: -74.990520 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -13.734 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -184.672200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.672200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.962029 (E_RNA) where: Base-Base interactions energy: -130.046 where: short stacking energy: -45.516 Base-Backbone interact. energy: -0.682 local terms energy: -54.233258 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -6.163 tors. eta vs tors. theta energy: -12.103 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -160.704245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.704245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.197280 (E_RNA) where: Base-Base interactions energy: -98.291 where: short stacking energy: -32.393 Base-Backbone interact. energy: 0.194 local terms energy: -66.099692 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -183.469365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.469365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.865167 (E_RNA) where: Base-Base interactions energy: -121.899 where: short stacking energy: -54.002 Base-Backbone interact. energy: -0.202 local terms energy: -62.763936 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -12.711 Dist. restrs. and SS energy: 1.396 (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: 2 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -157.087521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.087521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.252264 (E_RNA) where: Base-Base interactions energy: -101.980 where: short stacking energy: -30.733 Base-Backbone interact. energy: -0.295 local terms energy: -55.977361 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -5.843 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -134.927121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.927121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.207452 (E_RNA) where: Base-Base interactions energy: -87.202 where: short stacking energy: -22.018 Base-Backbone interact. energy: -0.735 local terms energy: -48.844547 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -5.743 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -230.933991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.933991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.156190 (E_RNA) where: Base-Base interactions energy: -148.533 where: short stacking energy: -59.195 Base-Backbone interact. energy: -0.325 local terms energy: -82.298250 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -15.692 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -214.330385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.330385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.493051 (E_RNA) where: Base-Base interactions energy: -143.865 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.117 local terms energy: -71.153692 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -215.806172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.806172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.180758 (E_RNA) where: Base-Base interactions energy: -141.782 where: short stacking energy: -59.833 Base-Backbone interact. energy: -0.487 local terms energy: -73.911426 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -16.297 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -193.824424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.824424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.337923 (E_RNA) where: Base-Base interactions energy: -136.862 where: short stacking energy: -48.610 Base-Backbone interact. energy: -0.482 local terms energy: -56.993674 where: bonds (distance) C4'-P energy: -12.064 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -9.458 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: 5, replica: 6 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -176.300288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.300288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.815552 (E_RNA) where: Base-Base interactions energy: -122.704 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.461 local terms energy: -56.650658 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -4.186 tors. eta vs tors. theta energy: -11.168 Dist. restrs. and SS energy: 3.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -190.056591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.056591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.296050 (E_RNA) where: Base-Base interactions energy: -129.939 where: short stacking energy: -51.968 Base-Backbone interact. energy: -0.583 local terms energy: -59.773921 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -11.284 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -176.249913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.249913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.013276 (E_RNA) where: Base-Base interactions energy: -119.622 where: short stacking energy: -43.781 Base-Backbone interact. energy: 0.742 local terms energy: -58.134077 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -156.911650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.590064 (E_RNA) where: Base-Base interactions energy: -105.190 where: short stacking energy: -46.004 Base-Backbone interact. energy: -0.647 local terms energy: -53.604654 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -9.316 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -6.213 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -219.600358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.600358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.712635 (E_RNA) where: Base-Base interactions energy: -141.319 where: short stacking energy: -63.194 Base-Backbone interact. energy: 0.269 local terms energy: -78.932239 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -220.099460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.099460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.444593 (E_RNA) where: Base-Base interactions energy: -143.243 where: short stacking energy: -58.158 Base-Backbone interact. energy: -0.361 local terms energy: -76.840484 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -16.008 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -210.159245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.159245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.650234 (E_RNA) where: Base-Base interactions energy: -139.318 where: short stacking energy: -56.379 Base-Backbone interact. energy: -0.181 local terms energy: -71.848896 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -191.467118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.467118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.864870 (E_RNA) where: Base-Base interactions energy: -120.876 where: short stacking energy: -48.158 Base-Backbone interact. energy: -0.644 local terms energy: -73.344587 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -11.397 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -177.525112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.525112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.856710 (E_RNA) where: Base-Base interactions energy: -123.228 where: short stacking energy: -45.932 Base-Backbone interact. energy: 0.341 local terms energy: -55.534255 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -8.169 flat angles P-C4'-P energy: -9.833 tors. eta vs tors. theta energy: -5.876 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -196.394872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.394872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.786723 (E_RNA) where: Base-Base interactions energy: -129.210 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.478 local terms energy: -67.098406 where: bonds (distance) C4'-P energy: -13.919 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -4.807 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -163.232311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.232311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.872599 (E_RNA) where: Base-Base interactions energy: -118.815 where: short stacking energy: -39.886 Base-Backbone interact. energy: 0.445 local terms energy: -47.502521 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -12.944 flat angles C4'-P-C4' energy: -11.660 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 2.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -142.133615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.133615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.629834 (E_RNA) where: Base-Base interactions energy: -93.842 where: short stacking energy: -30.831 Base-Backbone interact. energy: -0.758 local terms energy: -51.029549 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -3.671 Dist. restrs. and SS energy: 3.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1543943 moves confirmed later: 1711207 all moves confirmed: 3255150 percent of confirmed moves: 4.068937 current total energy: -211.133462 recalc. total energy: -211.133462 replica 3 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1571581 moves confirmed later: 1710993 all moves confirmed: 3282574 percent of confirmed moves: 4.103218 current total energy: -193.871967 recalc. total energy: -193.871967 replica 5 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1668142 moves confirmed later: 1842705 all moves confirmed: 3510847 percent of confirmed moves: 4.388559 current total energy: -180.446438 recalc. total energy: -180.446438 replica 6 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1948912 moves confirmed later: 2160877 all moves confirmed: 4109789 percent of confirmed moves: 5.137236 current total energy: -165.820154 recalc. total energy: -165.820154 replica 4 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1682693 moves confirmed later: 1866133 all moves confirmed: 3548826 percent of confirmed moves: 4.436032 current total energy: -151.701698 recalc. total energy: -151.701698 replica 7 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1805567 moves confirmed later: 1988956 all moves confirmed: 3794523 percent of confirmed moves: 4.743154 current total energy: -151.570834 recalc. total energy: -151.570834 replica 2 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1634944 moves confirmed later: 1797514 all moves confirmed: 3432458 percent of confirmed moves: 4.290572 current total energy: -109.496633 recalc. total energy: -109.496633 replica 1 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1711344 moves confirmed later: 1896918 all moves confirmed: 3608262 percent of confirmed moves: 4.510327 current total energy: -97.039422 recalc. total energy: -97.039422 out arg RESULTS//1/Two-chained_RNA-87a4b240_01 Time of doing 800000 iterations: 307.280 seconds