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-e7c9425e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-e7c9425e/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-e7c9425e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-e7c9425e/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-e7c9425e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-e7c9425e/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-e7c9425e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-e7c9425e/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-e7c9425e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-e7c9425e/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-e7c9425e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-e7c9425e/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-e7c9425e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-e7c9425e/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-e7c9425e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Two-chained_RNA-e7c9425e/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: 4 ===================================== Write number: 4 Temperature: 1.157143 Total energy: -125.278114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.278114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.138112 (E_RNA) where: Base-Base interactions energy: -82.475 where: short stacking energy: -36.641 Base-Backbone interact. energy: -0.684 local terms energy: -54.610171 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -10.251 flat angles P-C4'-P energy: -4.478 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 8.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.631 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.221429 Total energy: -80.392468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.392468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.632969 (E_RNA) where: Base-Base interactions energy: -56.013 where: short stacking energy: -23.319 Base-Backbone interact. energy: -0.835 local terms energy: -37.385895 where: bonds (distance) C4'-P energy: -12.473 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -2.187 tors. eta vs tors. theta energy: 4.010 Dist. restrs. and SS energy: 13.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (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: 4 ===================================== Write number: 5 Temperature: 1.092857 Total energy: -144.168064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.168064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.684439 (E_RNA) where: Base-Base interactions energy: -90.369 where: short stacking energy: -43.106 Base-Backbone interact. energy: -0.093 local terms energy: -61.357822 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -13.487 Dist. restrs. and SS energy: 5.516 (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: 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: 6 ===================================== Write number: 5 Temperature: 1.285714 Total energy: -98.522029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.522029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.508215 (E_RNA) where: Base-Base interactions energy: -69.709 where: short stacking energy: -26.621 Base-Backbone interact. energy: 0.619 local terms energy: -41.220803 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -8.484 flat angles P-C4'-P energy: -0.920 tors. eta vs tors. theta energy: -2.328 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.803 (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: 4 ===================================== Write number: 6 Temperature: 1.028571 Total energy: -156.453235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.453235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.529896 (E_RNA) where: Base-Base interactions energy: -103.990 where: short stacking energy: -44.754 Base-Backbone interact. energy: -0.565 local terms energy: -58.319474 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -6.516 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 4.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.092857 Total energy: -144.690639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.690639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.367681 (E_RNA) where: Base-Base interactions energy: -106.075 where: short stacking energy: -35.536 Base-Backbone interact. energy: -0.668 local terms energy: -46.006571 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -7.809 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 5.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.382 (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: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -104.654196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.654196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.000425 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -21.415 Base-Backbone interact. energy: -0.632 local terms energy: -37.378022 where: bonds (distance) C4'-P energy: -7.164 bonds (distance) P-C4' energy: -10.960 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -6.128 tors. eta vs tors. theta energy: -3.971 Dist. restrs. and SS energy: 8.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 4 ===================================== Write number: 7 Temperature: 1.028571 Total energy: -168.089656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.089656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.419158 (E_RNA) where: Base-Base interactions energy: -110.457 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.162 local terms energy: -63.876077 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 3.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.076 (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: 3 ===================================== Write number: 7 Temperature: 1.157143 Total energy: -129.558055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.558055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.491306 (E_RNA) where: Base-Base interactions energy: -89.280 where: short stacking energy: -25.028 Base-Backbone interact. energy: 0.642 local terms energy: -49.870308 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -7.659 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: 0.315 Dist. restrs. and SS energy: 8.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 7 Temperature: 1.221429 Total energy: -112.877301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.877301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.169043 (E_RNA) where: Base-Base interactions energy: -67.350 where: short stacking energy: -26.452 Base-Backbone interact. energy: -0.375 local terms energy: -54.695636 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -16.011 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -4.666 tors. eta vs tors. theta energy: -6.785 Dist. restrs. and SS energy: 9.292 (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: 8 ===================================== Write number: 7 Temperature: 1.285714 Total energy: -130.887736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.887736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.920156 (E_RNA) where: Base-Base interactions energy: -93.830 where: short stacking energy: -32.652 Base-Backbone interact. energy: -0.276 local terms energy: -39.001315 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -1.613 flat angles P-C4'-P energy: 0.444 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -116.023380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.023380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.138451 (E_RNA) where: Base-Base interactions energy: -71.930 where: short stacking energy: -36.491 Base-Backbone interact. energy: 1.821 local terms energy: -60.260641 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -15.789 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: -4.707 Dist. restrs. and SS energy: 13.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (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: 4 ===================================== Write number: 8 Temperature: 1.092857 Total energy: -157.362516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.362516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.682932 (E_RNA) where: Base-Base interactions energy: -97.422 where: short stacking energy: -33.324 Base-Backbone interact. energy: -0.189 local terms energy: -66.927148 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 3.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 8 Temperature: 1.157143 Total energy: -114.958622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.958622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.550240 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -24.495 Base-Backbone interact. energy: -0.092 local terms energy: -63.488220 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 17.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.221429 Total energy: -129.092870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.092870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.052059 (E_RNA) where: Base-Base interactions energy: -85.305 where: short stacking energy: -23.191 Base-Backbone interact. energy: 1.328 local terms energy: -51.171344 where: bonds (distance) C4'-P energy: -11.481 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -7.820 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -2.133 Dist. restrs. and SS energy: 5.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 8 Temperature: 1.285714 Total energy: -131.544037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.544037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.747742 (E_RNA) where: Base-Base interactions energy: -78.032 where: short stacking energy: -31.034 Base-Backbone interact. energy: -0.623 local terms energy: -56.092247 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -3.858 Dist. restrs. and SS energy: 3.204 (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: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -119.085114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.085114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.345715 (E_RNA) where: Base-Base interactions energy: -69.274 where: short stacking energy: -27.886 Base-Backbone interact. energy: 0.400 local terms energy: -57.004102 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -10.682 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -2.332 Dist. restrs. and SS energy: 6.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (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: 4 ===================================== Write number: 9 Temperature: 1.092857 Total energy: -146.445788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.445788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.575812 (E_RNA) where: Base-Base interactions energy: -96.512 where: short stacking energy: -36.147 Base-Backbone interact. energy: 1.720 local terms energy: -59.369610 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -10.614 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 9 Temperature: 1.157143 Total energy: -130.502521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.502521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.961845 (E_RNA) where: Base-Base interactions energy: -81.692 where: short stacking energy: -27.558 Base-Backbone interact. energy: -0.408 local terms energy: -55.862079 where: bonds (distance) C4'-P energy: -7.968 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 7.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 9 Temperature: 1.221429 Total energy: -141.790373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.790373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.667223 (E_RNA) where: Base-Base interactions energy: -96.568 where: short stacking energy: -41.661 Base-Backbone interact. energy: -1.042 local terms energy: -53.715555 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -6.833 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -8.291 Dist. restrs. and SS energy: 6.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.658 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 9 Temperature: 1.285714 Total energy: -128.385395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.385395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.011601 (E_RNA) where: Base-Base interactions energy: -80.731 where: short stacking energy: -27.148 Base-Backbone interact. energy: -0.507 local terms energy: -51.883528 where: bonds (distance) C4'-P energy: -11.056 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.109 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -119.299639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.299639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.733498 (E_RNA) where: Base-Base interactions energy: -81.753 where: short stacking energy: -34.125 Base-Backbone interact. energy: 0.684 local terms energy: -47.831188 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -4.012 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -10.558 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.167 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -213.475957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.475957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.752838 (E_RNA) where: Base-Base interactions energy: -139.915 where: short stacking energy: -58.723 Base-Backbone interact. energy: -0.090 local terms energy: -74.829928 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -12.566 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.964286 Total energy: -226.611683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.611683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.527687 (E_RNA) where: Base-Base interactions energy: -144.791 where: short stacking energy: -61.560 Base-Backbone interact. energy: -0.120 local terms energy: -82.616574 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -16.554 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: 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: 4 ===================================== Write number: 10 Temperature: 1.092857 Total energy: -152.321155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.321155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.547631 (E_RNA) where: Base-Base interactions energy: -98.973 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.072 local terms energy: -57.977530 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -14.599 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -6.230 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 10 Temperature: 1.157143 Total energy: -154.129060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.129060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.312804 (E_RNA) where: Base-Base interactions energy: -91.575 where: short stacking energy: -39.715 Base-Backbone interact. energy: 0.745 local terms energy: -70.482885 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 10 Temperature: 1.221429 Total energy: -125.612015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.612015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.064032 (E_RNA) where: Base-Base interactions energy: -75.388 where: short stacking energy: -26.774 Base-Backbone interact. energy: 0.613 local terms energy: -58.377544 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -12.559 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 10 Temperature: 1.285714 Total energy: -135.874273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.874273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.015848 (E_RNA) where: Base-Base interactions energy: -91.431 where: short stacking energy: -34.090 Base-Backbone interact. energy: -0.318 local terms energy: -51.676967 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -0.774 Dist. restrs. and SS energy: 7.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -107.698421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.698421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.747117 (E_RNA) where: Base-Base interactions energy: -72.212 where: short stacking energy: -32.569 Base-Backbone interact. energy: -0.814 local terms energy: -42.436299 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -13.127 flat angles C4'-P-C4' energy: -7.436 flat angles P-C4'-P energy: -7.336 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 7.049 (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: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -207.313227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.313227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.208302 (E_RNA) where: Base-Base interactions energy: -132.474 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.204 local terms energy: -77.836377 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -15.221 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.964286 Total energy: -218.584474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.584474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.868522 (E_RNA) where: Base-Base interactions energy: -142.594 where: short stacking energy: -56.481 Base-Backbone interact. energy: 0.121 local terms energy: -76.394816 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 6 ===================================== Write number: 11 Temperature: 1.092857 Total energy: -158.883407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.883407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.905330 (E_RNA) where: Base-Base interactions energy: -105.315 where: short stacking energy: -46.519 Base-Backbone interact. energy: -0.342 local terms energy: -61.248475 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -12.986 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -11.691 Dist. restrs. and SS energy: 8.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 11 Temperature: 1.157143 Total energy: -158.197837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.197837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.097514 (E_RNA) where: Base-Base interactions energy: -99.674 where: short stacking energy: -33.116 Base-Backbone interact. energy: -0.103 local terms energy: -60.505720 where: bonds (distance) C4'-P energy: -11.962 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.221429 Total energy: -134.502129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.502129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.794165 (E_RNA) where: Base-Base interactions energy: -88.607 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.351 local terms energy: -49.835427 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: 1.252 Dist. restrs. and SS energy: 4.292 (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: 2 ===================================== Write number: 11 Temperature: 1.285714 Total energy: -82.151658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.151658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.445168 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -7.763 Base-Backbone interact. energy: 1.449 local terms energy: -42.798449 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -6.864 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: 2.698 Dist. restrs. and SS energy: 6.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -122.138010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.138010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.462922 (E_RNA) where: Base-Base interactions energy: -67.517 where: short stacking energy: -29.554 Base-Backbone interact. energy: -1.111 local terms energy: -59.787169 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -14.084 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -8.021 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -211.099832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.099832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.298793 (E_RNA) where: Base-Base interactions energy: -138.967 where: short stacking energy: -59.083 Base-Backbone interact. energy: -0.166 local terms energy: -75.964180 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -8.060 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.798 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.964286 Total energy: -219.775953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.775953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.225346 (E_RNA) where: Base-Base interactions energy: -137.739 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.181 local terms energy: -82.378367 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -18.413 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (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: 6 ===================================== Write number: 12 Temperature: 1.092857 Total energy: -169.456333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.456333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.803371 (E_RNA) where: Base-Base interactions energy: -108.122 where: short stacking energy: -45.654 Base-Backbone interact. energy: -0.398 local terms energy: -65.457936 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 4.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 12 Temperature: 1.157143 Total energy: -180.551979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.551979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.957286 (E_RNA) where: Base-Base interactions energy: -117.494 where: short stacking energy: -44.061 Base-Backbone interact. energy: -0.028 local terms energy: -66.085481 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -13.864 Dist. restrs. and SS energy: 2.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.221429 Total energy: -158.797281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.797281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.625321 (E_RNA) where: Base-Base interactions energy: -100.201 where: short stacking energy: -45.315 Base-Backbone interact. energy: -0.261 local terms energy: -64.191523 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -12.479 flat angles C4'-P-C4' energy: -15.285 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -10.818 Dist. restrs. and SS energy: 5.828 (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: 12 Temperature: 1.285714 Total energy: -131.497402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.497402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.138185 (E_RNA) where: Base-Base interactions energy: -75.418 where: short stacking energy: -42.233 Base-Backbone interact. energy: -0.821 local terms energy: -60.865553 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -14.234 flat angles P-C4'-P energy: -5.700 tors. eta vs tors. theta energy: -10.521 Dist. restrs. and SS energy: 4.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -91.833883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.833883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.418338 (E_RNA) where: Base-Base interactions energy: -56.957 where: short stacking energy: -21.692 Base-Backbone interact. energy: -1.674 local terms energy: -47.237514 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -9.339 flat angles P-C4'-P energy: -5.664 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 10.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.450 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -214.580381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.580381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.928272 (E_RNA) where: Base-Base interactions energy: -142.339 where: short stacking energy: -56.089 Base-Backbone interact. energy: -0.032 local terms energy: -73.344214 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 13 Temperature: 0.964286 Total energy: -218.718321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.718321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.179455 (E_RNA) where: Base-Base interactions energy: -144.192 where: short stacking energy: -61.815 Base-Backbone interact. energy: -0.404 local terms energy: -74.584178 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -15.318 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 4 ===================================== Write number: 13 Temperature: 1.092857 Total energy: -174.628927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.628927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.508345 (E_RNA) where: Base-Base interactions energy: -114.024 where: short stacking energy: -52.206 Base-Backbone interact. energy: -0.171 local terms energy: -64.314174 where: bonds (distance) C4'-P energy: -7.636 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -6.231 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.157143 Total energy: -167.421187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.421187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.170620 (E_RNA) where: Base-Base interactions energy: -108.958 where: short stacking energy: -43.019 Base-Backbone interact. energy: -0.311 local terms energy: -61.901526 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -11.642 flat angles P-C4'-P energy: -12.105 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 3.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.221429 Total energy: -148.182795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.182795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.406382 (E_RNA) where: Base-Base interactions energy: -101.606 where: short stacking energy: -39.838 Base-Backbone interact. energy: 0.920 local terms energy: -51.393969 where: bonds (distance) C4'-P energy: -8.287 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.285714 Total energy: -141.168832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.168832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.626594 (E_RNA) where: Base-Base interactions energy: -95.284 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.157 local terms energy: -52.186101 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -5.267 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -8.571 Dist. restrs. and SS energy: 6.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -110.075460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.075460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.283691 (E_RNA) where: Base-Base interactions energy: -81.459 where: short stacking energy: -26.183 Base-Backbone interact. energy: -0.221 local terms energy: -37.783379 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -6.262 flat angles P-C4'-P energy: 3.110 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 7.208 (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: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -235.256080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.256080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.763554 (E_RNA) where: Base-Base interactions energy: -155.737 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.220 local terms energy: -79.831859 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.507 (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: 1 ===================================== Write number: 14 Temperature: 0.964286 Total energy: -212.414545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.414545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.549796 (E_RNA) where: Base-Base interactions energy: -143.364 where: short stacking energy: -57.577 Base-Backbone interact. energy: -0.022 local terms energy: -70.697055 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -9.475 tors. eta vs tors. theta energy: -13.701 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.533 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.028571 Total energy: -165.417734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.417734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.116552 (E_RNA) where: Base-Base interactions energy: -103.520 where: short stacking energy: -32.404 Base-Backbone interact. energy: -0.331 local terms energy: -64.624704 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -6.802 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 14 Temperature: 1.092857 Total energy: -181.164243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.164243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.413274 (E_RNA) where: Base-Base interactions energy: -121.271 where: short stacking energy: -56.266 Base-Backbone interact. energy: -0.226 local terms energy: -66.023474 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -6.597 tors. eta vs tors. theta energy: -12.588 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.157143 Total energy: -163.015954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.015954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.825635 (E_RNA) where: Base-Base interactions energy: -105.147 where: short stacking energy: -35.396 Base-Backbone interact. energy: -0.015 local terms energy: -61.664093 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -9.749 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 3.810 (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: 6 ===================================== Write number: 14 Temperature: 1.221429 Total energy: -155.767453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.767453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.358936 (E_RNA) where: Base-Base interactions energy: -99.656 where: short stacking energy: -33.045 Base-Backbone interact. energy: -0.193 local terms energy: -61.510209 where: bonds (distance) C4'-P energy: -10.374 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 5.591 (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: 14 Temperature: 1.285714 Total energy: -130.794267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.794267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.960980 (E_RNA) where: Base-Base interactions energy: -87.238 where: short stacking energy: -39.016 Base-Backbone interact. energy: -0.369 local terms energy: -49.353892 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -13.111 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 6.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -73.943636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.943636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.434327 (E_RNA) where: Base-Base interactions energy: -39.964 where: short stacking energy: -14.984 Base-Backbone interact. energy: 1.145 local terms energy: -48.614817 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -10.193 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: 3.187 Dist. restrs. and SS energy: 13.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -229.838379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.838379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.189358 (E_RNA) where: Base-Base interactions energy: -145.039 where: short stacking energy: -63.663 Base-Backbone interact. energy: 2.018 local terms energy: -87.169006 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 15 Temperature: 0.964286 Total energy: -225.195526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.195526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.497241 (E_RNA) where: Base-Base interactions energy: -148.724 where: short stacking energy: -66.077 Base-Backbone interact. energy: -0.080 local terms energy: -77.866451 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -15.106 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.028571 Total energy: -171.726275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.726275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.248225 (E_RNA) where: Base-Base interactions energy: -105.813 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.070 local terms energy: -70.118392 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.092857 Total energy: -184.841057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.841057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.996576 (E_RNA) where: Base-Base interactions energy: -127.933 where: short stacking energy: -51.632 Base-Backbone interact. energy: -0.182 local terms energy: -66.880814 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -10.004 Dist. restrs. and SS energy: 10.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.157143 Total energy: -133.113131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.113131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.382370 (E_RNA) where: Base-Base interactions energy: -85.357 where: short stacking energy: -34.543 Base-Backbone interact. energy: -0.442 local terms energy: -52.582425 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -4.083 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 5.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 15 Temperature: 1.221429 Total energy: -161.410106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.410106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.532934 (E_RNA) where: Base-Base interactions energy: -108.473 where: short stacking energy: -39.784 Base-Backbone interact. energy: -0.208 local terms energy: -53.851947 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -10.351 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -4.280 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.285714 Total energy: -131.330912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.330912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.510715 (E_RNA) where: Base-Base interactions energy: -78.487 where: short stacking energy: -39.055 Base-Backbone interact. energy: -0.107 local terms energy: -60.916930 where: bonds (distance) C4'-P energy: -12.341 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -7.824 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -82.470446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.470446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.937749 (E_RNA) where: Base-Base interactions energy: -54.077 where: short stacking energy: -25.097 Base-Backbone interact. energy: -0.159 local terms energy: -46.803366 where: bonds (distance) C4'-P energy: -13.898 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -9.964 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 18.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -230.686363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.686363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.872464 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -68.899 Base-Backbone interact. energy: -0.039 local terms energy: -82.984010 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.964286 Total energy: -229.153596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.153596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.343163 (E_RNA) where: Base-Base interactions energy: -152.107 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.211 local terms energy: -77.025512 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -18.089 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.028571 Total energy: -188.906258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.906258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.815923 (E_RNA) where: Base-Base interactions energy: -119.294 where: short stacking energy: -47.397 Base-Backbone interact. energy: 1.113 local terms energy: -72.634894 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.092857 Total energy: -177.152832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.152832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.829021 (E_RNA) where: Base-Base interactions energy: -112.185 where: short stacking energy: -42.241 Base-Backbone interact. energy: -0.141 local terms energy: -68.503034 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -11.915 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -15.574 Dist. restrs. and SS energy: 3.676 (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: 6 ===================================== Write number: 16 Temperature: 1.157143 Total energy: -175.271092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.271092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.830035 (E_RNA) where: Base-Base interactions energy: -120.646 where: short stacking energy: -34.303 Base-Backbone interact. energy: -0.214 local terms energy: -59.015963 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -13.758 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -9.740 tors. eta vs tors. theta energy: -11.187 Dist. restrs. and SS energy: 3.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.221429 Total energy: -138.095300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.095300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.555907 (E_RNA) where: Base-Base interactions energy: -88.426 where: short stacking energy: -34.815 Base-Backbone interact. energy: -0.120 local terms energy: -57.009548 where: bonds (distance) C4'-P energy: -13.408 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -4.026 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 7.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.285714 Total energy: -133.508057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.508057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.492720 (E_RNA) where: Base-Base interactions energy: -82.040 where: short stacking energy: -26.940 Base-Backbone interact. energy: -0.488 local terms energy: -58.298546 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -5.282 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -103.321954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.321954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.072402 (E_RNA) where: Base-Base interactions energy: -60.599 where: short stacking energy: -22.366 Base-Backbone interact. energy: -0.682 local terms energy: -48.790860 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -14.170 flat angles C4'-P-C4' energy: -11.396 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -4.394 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -226.589533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.589533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.034266 (E_RNA) where: Base-Base interactions energy: -144.053 where: short stacking energy: -64.530 Base-Backbone interact. energy: -0.016 local terms energy: -83.319468 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -16.532 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.445 (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: 7 ===================================== Write number: 17 Temperature: 0.964286 Total energy: -222.877317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.877317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.376000 (E_RNA) where: Base-Base interactions energy: -144.233 where: short stacking energy: -58.670 Base-Backbone interact. energy: -0.413 local terms energy: -78.901786 where: bonds (distance) C4'-P energy: -8.790 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -18.604 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.028571 Total energy: -191.031872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.031872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.698953 (E_RNA) where: Base-Base interactions energy: -124.350 where: short stacking energy: -58.246 Base-Backbone interact. energy: -0.271 local terms energy: -71.078292 where: bonds (distance) C4'-P energy: -7.139 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -16.169 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: 4, replica: 6 ===================================== Write number: 17 Temperature: 1.092857 Total energy: -182.139059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.139059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.296898 (E_RNA) where: Base-Base interactions energy: -116.894 where: short stacking energy: -36.878 Base-Backbone interact. energy: -0.350 local terms energy: -68.052996 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 3.158 (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: 5 ===================================== Write number: 17 Temperature: 1.157143 Total energy: -169.069117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.069117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.030396 (E_RNA) where: Base-Base interactions energy: -105.487 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.304 local terms energy: -66.787762 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.221429 Total energy: -166.024369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.024369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.192001 (E_RNA) where: Base-Base interactions energy: -124.714 where: short stacking energy: -41.952 Base-Backbone interact. energy: -0.617 local terms energy: -44.861815 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -11.407 flat angles P-C4'-P energy: -0.300 tors. eta vs tors. theta energy: -13.603 Dist. restrs. and SS energy: 4.168 (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: 8 ===================================== Write number: 17 Temperature: 1.285714 Total energy: -130.403067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.403067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.745787 (E_RNA) where: Base-Base interactions energy: -83.300 where: short stacking energy: -33.387 Base-Backbone interact. energy: -0.406 local terms energy: -55.131227 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -6.143 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -93.300330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.300330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.089662 (E_RNA) where: Base-Base interactions energy: -54.748 where: short stacking energy: -13.764 Base-Backbone interact. energy: 0.315 local terms energy: -50.863796 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -1.329 Dist. restrs. and SS energy: 11.789 (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: 1 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -232.822593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.822593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.142531 (E_RNA) where: Base-Base interactions energy: -149.700 where: short stacking energy: -67.709 Base-Backbone interact. energy: 0.126 local terms energy: -84.153054 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -17.139 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.964286 Total energy: -219.522780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.522780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.545630 (E_RNA) where: Base-Base interactions energy: -142.258 where: short stacking energy: -56.717 Base-Backbone interact. energy: -0.157 local terms energy: -78.258373 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 18 Temperature: 1.028571 Total energy: -213.656724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.656724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.418521 (E_RNA) where: Base-Base interactions energy: -139.053 where: short stacking energy: -43.750 Base-Backbone interact. energy: -0.136 local terms energy: -76.229224 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -8.645 tors. eta vs tors. theta energy: -15.709 Dist. restrs. and SS energy: 1.762 (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: 4 ===================================== Write number: 18 Temperature: 1.092857 Total energy: -188.378567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.378567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.116633 (E_RNA) where: Base-Base interactions energy: -123.812 where: short stacking energy: -52.695 Base-Backbone interact. energy: -0.277 local terms energy: -67.028262 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -7.337 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -14.631 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 18 Temperature: 1.157143 Total energy: -170.050328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.050328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.158152 (E_RNA) where: Base-Base interactions energy: -115.275 where: short stacking energy: -34.393 Base-Backbone interact. energy: -0.217 local terms energy: -60.443563 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -10.929 Dist. restrs. and SS energy: 5.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.221429 Total energy: -135.459969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.459969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.012938 (E_RNA) where: Base-Base interactions energy: -90.529 where: short stacking energy: -33.751 Base-Backbone interact. energy: -0.269 local terms energy: -49.332558 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -7.535 flat angles P-C4'-P energy: -3.015 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.285714 Total energy: -137.809580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.809580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.109417 (E_RNA) where: Base-Base interactions energy: -86.276 where: short stacking energy: -40.767 Base-Backbone interact. energy: 0.777 local terms energy: -56.610139 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -9.048 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -89.434710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.434710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.521478 (E_RNA) where: Base-Base interactions energy: -39.680 where: short stacking energy: -17.051 Base-Backbone interact. energy: -1.270 local terms energy: -54.572062 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -3.028 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: 1, replica: 1 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -230.884275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.884275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.114222 (E_RNA) where: Base-Base interactions energy: -152.291 where: short stacking energy: -70.236 Base-Backbone interact. energy: -0.099 local terms energy: -79.452630 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -17.302 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 19 Temperature: 0.964286 Total energy: -201.938337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.938337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.518385 (E_RNA) where: Base-Base interactions energy: -130.162 where: short stacking energy: -48.456 Base-Backbone interact. energy: -0.059 local terms energy: -73.297899 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -12.985 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.028571 Total energy: -217.606507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.606507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.988845 (E_RNA) where: Base-Base interactions energy: -144.602 where: short stacking energy: -63.491 Base-Backbone interact. energy: 0.080 local terms energy: -73.642671 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: -16.981 Dist. restrs. and SS energy: 0.382 (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: 4 ===================================== Write number: 19 Temperature: 1.092857 Total energy: -183.921893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.921893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.931869 (E_RNA) where: Base-Base interactions energy: -130.234 where: short stacking energy: -48.408 Base-Backbone interact. energy: -0.614 local terms energy: -56.166030 where: bonds (distance) C4'-P energy: -6.074 bonds (distance) P-C4' energy: -8.367 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.157143 Total energy: -182.024488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.024488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.279107 (E_RNA) where: Base-Base interactions energy: -124.284 where: short stacking energy: -49.956 Base-Backbone interact. energy: -0.138 local terms energy: -63.269057 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -11.686 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -11.171 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.221429 Total energy: -190.282225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.282225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.600597 (E_RNA) where: Base-Base interactions energy: -123.969 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.028 local terms energy: -69.509436 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -10.674 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.907 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.285714 Total energy: -128.975272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.975272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.540260 (E_RNA) where: Base-Base interactions energy: -81.311 where: short stacking energy: -33.485 Base-Backbone interact. energy: -1.121 local terms energy: -54.263937 where: bonds (distance) C4'-P energy: -10.907 bonds (distance) P-C4' energy: -11.434 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 6.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -101.459643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.459643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.002731 (E_RNA) where: Base-Base interactions energy: -61.245 where: short stacking energy: -14.368 Base-Backbone interact. energy: 0.056 local terms energy: -52.813675 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -11.260 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -0.923 Dist. restrs. and SS energy: 12.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -232.748057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.748057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.887259 (E_RNA) where: Base-Base interactions energy: -155.829 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.176 local terms energy: -78.568709 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -17.009 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.964286 Total energy: -201.592736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.592736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.473668 (E_RNA) where: Base-Base interactions energy: -133.545 where: short stacking energy: -50.603 Base-Backbone interact. energy: 3.147 local terms energy: -73.075716 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -9.955 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 20 Temperature: 1.028571 Total energy: -220.903067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.903067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.540583 (E_RNA) where: Base-Base interactions energy: -142.648 where: short stacking energy: -56.626 Base-Backbone interact. energy: -1.018 local terms energy: -77.875233 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.092857 Total energy: -181.239503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.239503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.678539 (E_RNA) where: Base-Base interactions energy: -113.768 where: short stacking energy: -44.392 Base-Backbone interact. energy: -0.278 local terms energy: -70.632705 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -16.672 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -11.941 Dist. restrs. and SS energy: 3.439 (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: 5 ===================================== Write number: 20 Temperature: 1.157143 Total energy: -169.337540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.337540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.095408 (E_RNA) where: Base-Base interactions energy: -114.526 where: short stacking energy: -27.112 Base-Backbone interact. energy: -0.068 local terms energy: -60.287175 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -10.172 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 3.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.786 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.221429 Total energy: -176.397490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.397490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.043121 (E_RNA) where: Base-Base interactions energy: -116.471 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.139 local terms energy: -64.989195 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -13.373 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -14.736 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.556 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.285714 Total energy: -111.603250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.603250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.600302 (E_RNA) where: Base-Base interactions energy: -73.688 where: short stacking energy: -18.181 Base-Backbone interact. energy: 0.252 local terms energy: -49.164250 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: 0.784 Dist. restrs. and SS energy: 10.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -152.446223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.446223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.818106 (E_RNA) where: Base-Base interactions energy: -98.029 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.270 local terms energy: -62.519067 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -7.113 tors. eta vs tors. theta energy: -7.261 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -220.962102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.962102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.153237 (E_RNA) where: Base-Base interactions energy: -149.712 where: short stacking energy: -65.486 Base-Backbone interact. energy: -0.205 local terms energy: -74.410364 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.964286 Total energy: -224.339696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.339696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.788388 (E_RNA) where: Base-Base interactions energy: -143.779 where: short stacking energy: -58.078 Base-Backbone interact. energy: -0.572 local terms energy: -80.437173 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 21 Temperature: 1.028571 Total energy: -176.630327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.630327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.392796 (E_RNA) where: Base-Base interactions energy: -113.855 where: short stacking energy: -41.329 Base-Backbone interact. energy: -0.214 local terms energy: -64.324259 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 1.762 (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: 21 Temperature: 1.092857 Total energy: -180.323953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.323953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.432508 (E_RNA) where: Base-Base interactions energy: -119.023 where: short stacking energy: -42.987 Base-Backbone interact. energy: -0.273 local terms energy: -65.136273 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -12.303 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.157143 Total energy: -162.473407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.473407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.305343 (E_RNA) where: Base-Base interactions energy: -108.052 where: short stacking energy: -43.733 Base-Backbone interact. energy: -0.379 local terms energy: -57.874313 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -12.934 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -10.064 tors. eta vs tors. theta energy: -12.229 Dist. restrs. and SS energy: 3.832 (S_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: 21 Temperature: 1.221429 Total energy: -178.254278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.254278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.446454 (E_RNA) where: Base-Base interactions energy: -116.201 where: short stacking energy: -39.591 Base-Backbone interact. energy: 0.322 local terms energy: -68.239775 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -8.137 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.672 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 21 Temperature: 1.285714 Total energy: -99.925491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.925491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.279324 (E_RNA) where: Base-Base interactions energy: -57.441 where: short stacking energy: -16.294 Base-Backbone interact. energy: -0.084 local terms energy: -58.934199 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -0.519 Dist. restrs. and SS energy: 16.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -146.677063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.677063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.796852 (E_RNA) where: Base-Base interactions energy: -100.652 where: short stacking energy: -37.320 Base-Backbone interact. energy: 1.700 local terms energy: -53.844565 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -8.606 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 6.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -232.044341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.044341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.293437 (E_RNA) where: Base-Base interactions energy: -158.629 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.231 local terms energy: -74.890960 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -15.194 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.964286 Total energy: -222.107058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.107058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.617019 (E_RNA) where: Base-Base interactions energy: -145.528 where: short stacking energy: -55.893 Base-Backbone interact. energy: -0.453 local terms energy: -78.314071 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.028571 Total energy: -187.164685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.164685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.928781 (E_RNA) where: Base-Base interactions energy: -119.989 where: short stacking energy: -36.981 Base-Backbone interact. energy: -0.262 local terms energy: -73.158451 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -11.293 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 3.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 22 Temperature: 1.092857 Total energy: -191.591270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.591270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.935728 (E_RNA) where: Base-Base interactions energy: -121.365 where: short stacking energy: -41.397 Base-Backbone interact. energy: 0.183 local terms energy: -72.904089 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 2.344 (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: 22 Temperature: 1.157143 Total energy: -189.395385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.395385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.301697 (E_RNA) where: Base-Base interactions energy: -121.176 where: short stacking energy: -48.378 Base-Backbone interact. energy: -0.187 local terms energy: -69.032530 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.221429 Total energy: -168.744135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.744135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.669399 (E_RNA) where: Base-Base interactions energy: -112.576 where: short stacking energy: -48.692 Base-Backbone interact. energy: -0.245 local terms energy: -58.848806 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -12.286 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -5.120 tors. eta vs tors. theta energy: -12.792 Dist. restrs. and SS energy: 2.925 (S_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: 22 Temperature: 1.285714 Total energy: -172.985253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.985253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.404935 (E_RNA) where: Base-Base interactions energy: -113.604 where: short stacking energy: -43.737 Base-Backbone interact. energy: -0.102 local terms energy: -64.765050 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -8.151 Dist. restrs. and SS energy: 5.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -80.216616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.216616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.103300 (E_RNA) where: Base-Base interactions energy: -49.559 where: short stacking energy: -11.960 Base-Backbone interact. energy: -0.480 local terms energy: -40.269474 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: 4.252 Dist. restrs. and SS energy: 9.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -236.345334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.345334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.413917 (E_RNA) where: Base-Base interactions energy: -156.785 where: short stacking energy: -68.813 Base-Backbone interact. energy: -0.270 local terms energy: -81.592458 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -18.098 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.964286 Total energy: -222.097527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.097527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.180188 (E_RNA) where: Base-Base interactions energy: -143.962 where: short stacking energy: -55.834 Base-Backbone interact. energy: -0.269 local terms energy: -78.830966 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.028571 Total energy: -187.134217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.134217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.187397 (E_RNA) where: Base-Base interactions energy: -119.172 where: short stacking energy: -45.087 Base-Backbone interact. energy: -0.450 local terms energy: -73.593401 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 6.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 23 Temperature: 1.092857 Total energy: -202.475279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.475279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.654778 (E_RNA) where: Base-Base interactions energy: -140.265 where: short stacking energy: -54.540 Base-Backbone interact. energy: -0.280 local terms energy: -62.181355 where: bonds (distance) C4'-P energy: -7.492 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -17.434 flat angles P-C4'-P energy: -8.160 tors. eta vs tors. theta energy: -10.912 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 23 Temperature: 1.157143 Total energy: -185.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.489232 (E_RNA) where: Base-Base interactions energy: -123.834 where: short stacking energy: -48.809 Base-Backbone interact. energy: -0.412 local terms energy: -64.243080 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -15.612 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -12.096 Dist. restrs. and SS energy: 2.575 (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: 3 ===================================== Write number: 23 Temperature: 1.221429 Total energy: -170.870451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.870451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.348903 (E_RNA) where: Base-Base interactions energy: -110.790 where: short stacking energy: -43.194 Base-Backbone interact. energy: -0.388 local terms energy: -62.171109 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -10.858 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: 4 ===================================== Write number: 23 Temperature: 1.285714 Total energy: -158.336127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.336127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.263955 (E_RNA) where: Base-Base interactions energy: -109.052 where: short stacking energy: -47.624 Base-Backbone interact. energy: 0.925 local terms energy: -54.384483 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -14.664 flat angles C4'-P-C4' energy: -7.111 flat angles P-C4'-P energy: -8.196 tors. eta vs tors. theta energy: -12.429 Dist. restrs. and SS energy: 3.928 (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: 2 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -91.483401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.483401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.037435 (E_RNA) where: Base-Base interactions energy: -54.479 where: short stacking energy: -16.390 Base-Backbone interact. energy: -0.506 local terms energy: -48.784638 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.424 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 11.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -218.471518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.471518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.584172 (E_RNA) where: Base-Base interactions energy: -138.015 where: short stacking energy: -54.053 Base-Backbone interact. energy: -0.349 local terms energy: -80.427119 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -16.783 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 24 Temperature: 0.964286 Total energy: -229.712892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.712892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.814046 (E_RNA) where: Base-Base interactions energy: -151.867 where: short stacking energy: -67.533 Base-Backbone interact. energy: -0.227 local terms energy: -80.128360 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -17.161 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.028571 Total energy: -204.472974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.472974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.111058 (E_RNA) where: Base-Base interactions energy: -133.620 where: short stacking energy: -51.190 Base-Backbone interact. energy: 0.631 local terms energy: -73.050769 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 24 Temperature: 1.092857 Total energy: -177.521542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.521542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.975232 (E_RNA) where: Base-Base interactions energy: -109.676 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.137 local terms energy: -72.454389 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -15.409 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -10.794 Dist. restrs. and SS energy: 4.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.157143 Total energy: -167.195703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.195703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.376432 (E_RNA) where: Base-Base interactions energy: -118.924 where: short stacking energy: -48.949 Base-Backbone interact. energy: -0.214 local terms energy: -54.329292 where: bonds (distance) C4'-P energy: -10.900 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -7.359 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.221429 Total energy: -162.553398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.553398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.121296 (E_RNA) where: Base-Base interactions energy: -103.026 where: short stacking energy: -41.378 Base-Backbone interact. energy: -0.197 local terms energy: -64.898582 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -6.708 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 5.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.285714 Total energy: -161.415294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.415294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.614022 (E_RNA) where: Base-Base interactions energy: -107.184 where: short stacking energy: -40.042 Base-Backbone interact. energy: 1.132 local terms energy: -59.722464 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -12.570 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -81.175143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.175143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.565487 (E_RNA) where: Base-Base interactions energy: -51.868 where: short stacking energy: -22.007 Base-Backbone interact. energy: -0.893 local terms energy: -40.805172 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -6.455 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: 1.980 Dist. restrs. and SS energy: 12.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -221.800977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.800977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.103713 (E_RNA) where: Base-Base interactions energy: -139.676 where: short stacking energy: -56.177 Base-Backbone interact. energy: -0.828 local terms energy: -81.599700 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.964286 Total energy: -210.911089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.911089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.126926 (E_RNA) where: Base-Base interactions energy: -139.317 where: short stacking energy: -53.911 Base-Backbone interact. energy: -0.071 local terms energy: -72.714499 where: bonds (distance) C4'-P energy: -8.651 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -14.525 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 25 Temperature: 1.028571 Total energy: -209.395603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.395603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.724698 (E_RNA) where: Base-Base interactions energy: -129.813 where: short stacking energy: -60.710 Base-Backbone interact. energy: -0.190 local terms energy: -82.222563 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.092857 Total energy: -190.009970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.009970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.917439 (E_RNA) where: Base-Base interactions energy: -120.479 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.109 local terms energy: -73.184268 where: bonds (distance) C4'-P energy: -12.574 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -11.030 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 25 Temperature: 1.157143 Total energy: -154.657402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.657402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.045755 (E_RNA) where: Base-Base interactions energy: -100.082 where: short stacking energy: -38.067 Base-Backbone interact. energy: -0.089 local terms energy: -57.874774 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 3.388 (S_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: 25 Temperature: 1.221429 Total energy: -163.975180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.975180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.911989 (E_RNA) where: Base-Base interactions energy: -102.637 where: short stacking energy: -32.918 Base-Backbone interact. energy: -0.337 local terms energy: -67.938052 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 6.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.285714 Total energy: -127.080692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.080692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.605450 (E_RNA) where: Base-Base interactions energy: -88.139 where: short stacking energy: -28.575 Base-Backbone interact. energy: 0.358 local terms energy: -50.823552 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -9.525 flat angles P-C4'-P energy: -5.691 tors. eta vs tors. theta energy: -3.585 Dist. restrs. and SS energy: 11.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -68.066593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.066593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.934591 (E_RNA) where: Base-Base interactions energy: -27.230 where: short stacking energy: -10.633 Base-Backbone interact. energy: -0.218 local terms energy: -51.486788 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -13.003 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: 0.923 Dist. restrs. and SS energy: 10.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -221.119436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.119436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.383616 (E_RNA) where: Base-Base interactions energy: -147.215 where: short stacking energy: -61.416 Base-Backbone interact. energy: -0.545 local terms energy: -74.623887 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -18.274 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: 2, replica: 8 ===================================== Write number: 26 Temperature: 0.964286 Total energy: -215.741619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.741619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.090777 (E_RNA) where: Base-Base interactions energy: -138.577 where: short stacking energy: -56.693 Base-Backbone interact. energy: 2.073 local terms energy: -80.233913 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -7.489 tors. eta vs tors. theta energy: -16.432 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.028571 Total energy: -205.087264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.087264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.488225 (E_RNA) where: Base-Base interactions energy: -136.388 where: short stacking energy: -60.838 Base-Backbone interact. energy: -0.114 local terms energy: -72.602151 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 26 Temperature: 1.092857 Total energy: -182.175889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.175889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.165608 (E_RNA) where: Base-Base interactions energy: -120.880 where: short stacking energy: -46.343 Base-Backbone interact. energy: -0.232 local terms energy: -65.054237 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -11.009 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.157143 Total energy: -172.326084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.326084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.631604 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -44.375 Base-Backbone interact. energy: -0.108 local terms energy: -64.965012 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 11.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 26 Temperature: 1.221429 Total energy: -144.339157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.339157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.622971 (E_RNA) where: Base-Base interactions energy: -94.027 where: short stacking energy: -38.466 Base-Backbone interact. energy: -0.380 local terms energy: -58.521583 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 8.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.285714 Total energy: -165.405535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.405535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.252487 (E_RNA) where: Base-Base interactions energy: -108.196 where: short stacking energy: -37.900 Base-Backbone interact. energy: -0.094 local terms energy: -61.962564 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -6.290 tors. eta vs tors. theta energy: -8.293 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -87.205524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.205524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.071980 (E_RNA) where: Base-Base interactions energy: -37.755 where: short stacking energy: -19.143 Base-Backbone interact. energy: 0.323 local terms energy: -54.640088 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 4.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -217.879926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.879926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.673841 (E_RNA) where: Base-Base interactions energy: -144.847 where: short stacking energy: -58.943 Base-Backbone interact. energy: -0.546 local terms energy: -73.280362 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -18.108 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: 8 ===================================== Write number: 27 Temperature: 0.964286 Total energy: -229.889265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.889265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.232837 (E_RNA) where: Base-Base interactions energy: -150.017 where: short stacking energy: -58.862 Base-Backbone interact. energy: -0.261 local terms energy: -80.222993 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.028571 Total energy: -193.256211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.256211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.120506 (E_RNA) where: Base-Base interactions energy: -124.080 where: short stacking energy: -52.361 Base-Backbone interact. energy: -0.114 local terms energy: -71.390551 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.092857 Total energy: -177.415525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.415525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.037174 (E_RNA) where: Base-Base interactions energy: -113.690 where: short stacking energy: -49.804 Base-Backbone interact. energy: 0.293 local terms energy: -72.640423 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -4.012 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 8.622 (S_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: -170.927330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.927330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.889784 (E_RNA) where: Base-Base interactions energy: -113.449 where: short stacking energy: -49.370 Base-Backbone interact. energy: -0.157 local terms energy: -63.612732 where: bonds (distance) C4'-P energy: -17.836 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -10.762 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -11.303 Dist. restrs. and SS energy: 3.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 27 Temperature: 1.221429 Total energy: -158.646843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.646843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.665016 (E_RNA) where: Base-Base interactions energy: -105.738 where: short stacking energy: -43.450 Base-Backbone interact. energy: -0.401 local terms energy: -57.570452 where: bonds (distance) C4'-P energy: -8.316 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -10.112 Dist. restrs. and SS energy: 5.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.285714 Total energy: -164.416610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.416610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.395282 (E_RNA) where: Base-Base interactions energy: -121.412 where: short stacking energy: -44.378 Base-Backbone interact. energy: -0.177 local terms energy: -45.806441 where: bonds (distance) C4'-P energy: -10.113 bonds (distance) P-C4' energy: -12.721 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: 3.058 tors. eta vs tors. theta energy: -9.332 Dist. restrs. and SS energy: 2.979 (S_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: 27 Temperature: 1.350000 Total energy: -81.687849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.687849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.393001 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -19.954 Base-Backbone interact. energy: -0.320 local terms energy: -42.580064 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -14.767 flat angles C4'-P-C4' energy: -3.648 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -0.088 Dist. restrs. and SS energy: 7.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -234.761462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.761462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.947253 (E_RNA) where: Base-Base interactions energy: -164.073 where: short stacking energy: -70.614 Base-Backbone interact. energy: 0.732 local terms energy: -73.025417 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -10.008 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -17.523 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 28 Temperature: 0.964286 Total energy: -216.352576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.352576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.286996 (E_RNA) where: Base-Base interactions energy: -139.049 where: short stacking energy: -56.374 Base-Backbone interact. energy: -0.374 local terms energy: -77.863340 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -13.549 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: -198.895076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.895076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.486503 (E_RNA) where: Base-Base interactions energy: -132.840 where: short stacking energy: -59.839 Base-Backbone interact. energy: -1.184 local terms energy: -71.462464 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -18.134 Dist. restrs. and SS energy: 6.591 (S_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: 28 Temperature: 1.092857 Total energy: -190.197598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.197598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.013268 (E_RNA) where: Base-Base interactions energy: -122.940 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.117 local terms energy: -67.955993 where: bonds (distance) C4'-P energy: -11.798 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -9.995 Dist. restrs. and SS energy: 0.816 (S_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: 28 Temperature: 1.157143 Total energy: -178.930117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.930117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.458438 (E_RNA) where: Base-Base interactions energy: -117.095 where: short stacking energy: -44.299 Base-Backbone interact. energy: -0.465 local terms energy: -69.032784 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -7.072 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 28 Temperature: 1.221429 Total energy: -158.727315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.727315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.354744 (E_RNA) where: Base-Base interactions energy: -101.258 where: short stacking energy: -38.054 Base-Backbone interact. energy: -0.261 local terms energy: -62.152000 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -5.598 tors. eta vs tors. theta energy: -9.979 Dist. restrs. and SS energy: 4.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.285714 Total energy: -149.559587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.559587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.054323 (E_RNA) where: Base-Base interactions energy: -104.603 where: short stacking energy: -26.420 Base-Backbone interact. energy: -0.195 local terms energy: -49.256949 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -3.615 tors. eta vs tors. theta energy: -3.096 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -104.834550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.834550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.984150 (E_RNA) where: Base-Base interactions energy: -64.989 where: short stacking energy: -15.837 Base-Backbone interact. energy: -0.449 local terms energy: -45.749512 where: bonds (distance) C4'-P energy: -9.417 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -10.413 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -1.374 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -240.387736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.387736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.678294 (E_RNA) where: Base-Base interactions energy: -155.376 where: short stacking energy: -68.254 Base-Backbone interact. energy: -0.138 local terms energy: -86.524969 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -19.651 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 29 Temperature: 0.964286 Total energy: -211.065898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.065898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.430797 (E_RNA) where: Base-Base interactions energy: -139.666 where: short stacking energy: -56.638 Base-Backbone interact. energy: -0.424 local terms energy: -71.550032 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -14.633 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 29 Temperature: 1.028571 Total energy: -208.768630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.768630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.670498 (E_RNA) where: Base-Base interactions energy: -142.065 where: short stacking energy: -59.710 Base-Backbone interact. energy: 0.904 local terms energy: -71.509253 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -7.824 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 29 Temperature: 1.092857 Total energy: -192.529863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.529863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.929806 (E_RNA) where: Base-Base interactions energy: -125.360 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.424 local terms energy: -68.145163 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -15.442 Dist. restrs. and SS energy: 1.400 (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: 29 Temperature: 1.157143 Total energy: -144.811749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.811749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.430752 (E_RNA) where: Base-Base interactions energy: -90.612 where: short stacking energy: -34.928 Base-Backbone interact. energy: -0.270 local terms energy: -65.372893 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.627 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -3.538 Dist. restrs. and SS energy: 9.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.825 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 29 Temperature: 1.221429 Total energy: -164.329197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.329197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.700480 (E_RNA) where: Base-Base interactions energy: -114.306 where: short stacking energy: -32.725 Base-Backbone interact. energy: -0.375 local terms energy: -52.019140 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -9.629 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -8.006 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.285714 Total energy: -155.520243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.520243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.050212 (E_RNA) where: Base-Base interactions energy: -107.103 where: short stacking energy: -40.782 Base-Backbone interact. energy: -0.227 local terms energy: -52.253658 where: bonds (distance) C4'-P energy: -9.812 bonds (distance) P-C4' energy: -10.667 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -11.685 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.533 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -129.403891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.403891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.092040 (E_RNA) where: Base-Base interactions energy: -80.512 where: short stacking energy: -31.233 Base-Backbone interact. energy: -0.996 local terms energy: -52.583253 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -10.598 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -3.342 Dist. restrs. and SS energy: 4.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -243.450250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.450250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.686745 (E_RNA) where: Base-Base interactions energy: -158.762 where: short stacking energy: -72.448 Base-Backbone interact. energy: -0.449 local terms energy: -84.536099 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.964286 Total energy: -211.520502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.520502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.576303 (E_RNA) where: Base-Base interactions energy: -130.008 where: short stacking energy: -51.887 Base-Backbone interact. energy: -0.441 local terms energy: -81.127586 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -14.158 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: 1 ===================================== Write number: 30 Temperature: 1.028571 Total energy: -198.878017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.878017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.301558 (E_RNA) where: Base-Base interactions energy: -127.617 where: short stacking energy: -55.306 Base-Backbone interact. energy: -0.341 local terms energy: -73.343970 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -13.930 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 2.424 (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: 3 ===================================== Write number: 30 Temperature: 1.092857 Total energy: -189.232292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.232292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.294290 (E_RNA) where: Base-Base interactions energy: -119.011 where: short stacking energy: -54.390 Base-Backbone interact. energy: -0.064 local terms energy: -75.219990 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 5.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.157143 Total energy: -191.186837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.186837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.474319 (E_RNA) where: Base-Base interactions energy: -125.374 where: short stacking energy: -43.834 Base-Backbone interact. energy: 0.483 local terms energy: -71.319191 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -15.635 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 3.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.221429 Total energy: -147.781854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.781854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.795244 (E_RNA) where: Base-Base interactions energy: -105.809 where: short stacking energy: -33.743 Base-Backbone interact. energy: -0.396 local terms energy: -44.589434 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.285714 Total energy: -156.391127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.391127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.815237 (E_RNA) where: Base-Base interactions energy: -109.038 where: short stacking energy: -44.523 Base-Backbone interact. energy: -0.265 local terms energy: -50.736926 where: bonds (distance) C4'-P energy: -7.062 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -11.253 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -119.989766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.989766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.559050 (E_RNA) where: Base-Base interactions energy: -69.059 where: short stacking energy: -22.897 Base-Backbone interact. energy: -0.714 local terms energy: -58.820004 where: bonds (distance) C4'-P energy: -17.207 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -12.955 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 8.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -242.832443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.832443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.884878 (E_RNA) where: Base-Base interactions energy: -157.607 where: short stacking energy: -72.594 Base-Backbone interact. energy: -0.288 local terms energy: -85.033648 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -19.797 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.964286 Total energy: -201.723002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.723002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.999401 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -57.966 Base-Backbone interact. energy: -0.347 local terms energy: -71.137726 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -13.337 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -17.027 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: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.028571 Total energy: -223.913965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.913965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.356687 (E_RNA) where: Base-Base interactions energy: -148.006 where: short stacking energy: -62.864 Base-Backbone interact. energy: -0.499 local terms energy: -75.851661 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -14.794 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.092857 Total energy: -198.717755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.717755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.932020 (E_RNA) where: Base-Base interactions energy: -134.026 where: short stacking energy: -54.308 Base-Backbone interact. energy: -0.037 local terms energy: -66.905705 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -13.939 flat angles C4'-P-C4' energy: -14.794 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -12.844 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 31 Temperature: 1.157143 Total energy: -200.894242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.894242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.100197 (E_RNA) where: Base-Base interactions energy: -131.154 where: short stacking energy: -60.460 Base-Backbone interact. energy: -0.102 local terms energy: -70.844308 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -7.206 tors. eta vs tors. theta energy: -20.099 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.221429 Total energy: -156.380316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.380316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.638055 (E_RNA) where: Base-Base interactions energy: -106.381 where: short stacking energy: -28.458 Base-Backbone interact. energy: 0.168 local terms energy: -58.491928 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 8.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.285714 Total energy: -146.065157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.065157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.090932 (E_RNA) where: Base-Base interactions energy: -103.600 where: short stacking energy: -37.055 Base-Backbone interact. energy: -0.433 local terms energy: -44.058222 where: bonds (distance) C4'-P energy: -11.508 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -6.816 flat angles P-C4'-P energy: -2.741 tors. eta vs tors. theta energy: -6.441 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -142.670582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.670582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.844500 (E_RNA) where: Base-Base interactions energy: -89.987 where: short stacking energy: -35.903 Base-Backbone interact. energy: -0.037 local terms energy: -55.820673 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -7.408 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -6.989 Dist. restrs. and SS energy: 3.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -244.021851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.021851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.247106 (E_RNA) where: Base-Base interactions energy: -156.828 where: short stacking energy: -68.534 Base-Backbone interact. energy: -0.126 local terms energy: -89.976017 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.225 (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: 1 ===================================== Write number: 32 Temperature: 0.964286 Total energy: -215.541382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.541382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.977180 (E_RNA) where: Base-Base interactions energy: -137.738 where: short stacking energy: -59.237 Base-Backbone interact. energy: -0.388 local terms energy: -78.850646 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 32 Temperature: 1.028571 Total energy: -214.328111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.328111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.825627 (E_RNA) where: Base-Base interactions energy: -140.462 where: short stacking energy: -57.094 Base-Backbone interact. energy: -0.605 local terms energy: -73.758546 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -15.082 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 32 Temperature: 1.092857 Total energy: -197.811756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.811756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.599182 (E_RNA) where: Base-Base interactions energy: -129.275 where: short stacking energy: -54.085 Base-Backbone interact. energy: -0.457 local terms energy: -72.558977 where: bonds (distance) C4'-P energy: -9.964 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.157143 Total energy: -159.083057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.083057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.566741 (E_RNA) where: Base-Base interactions energy: -100.182 where: short stacking energy: -36.439 Base-Backbone interact. energy: -0.029 local terms energy: -62.355200 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.164 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -9.827 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.221429 Total energy: -150.129783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.129783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.632026 (E_RNA) where: Base-Base interactions energy: -98.668 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.371 local terms energy: -60.592669 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -13.213 flat angles C4'-P-C4' energy: -14.347 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 9.502 (S_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: 32 Temperature: 1.285714 Total energy: -153.679829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.679829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.678365 (E_RNA) where: Base-Base interactions energy: -105.232 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.025 local terms energy: -53.422064 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -12.353 flat angles C4'-P-C4' energy: -7.253 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -134.220417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.220417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.973388 (E_RNA) where: Base-Base interactions energy: -90.874 where: short stacking energy: -33.346 Base-Backbone interact. energy: -0.713 local terms energy: -47.386955 where: bonds (distance) C4'-P energy: -11.625 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: -1.799 Dist. restrs. and SS energy: 4.753 (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: 8 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -244.232653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.232653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.321314 (E_RNA) where: Base-Base interactions energy: -155.270 where: short stacking energy: -65.905 Base-Backbone interact. energy: -0.204 local terms energy: -89.363701 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -20.958 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.964286 Total energy: -218.142006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.142006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.225566 (E_RNA) where: Base-Base interactions energy: -141.565 where: short stacking energy: -60.424 Base-Backbone interact. energy: -0.211 local terms energy: -76.449508 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.028571 Total energy: -206.622917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.622917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.754538 (E_RNA) where: Base-Base interactions energy: -139.030 where: short stacking energy: -60.011 Base-Backbone interact. energy: -0.320 local terms energy: -69.404527 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 2.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.092857 Total energy: -173.137567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.137567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.991299 (E_RNA) where: Base-Base interactions energy: -110.965 where: short stacking energy: -50.356 Base-Backbone interact. energy: 0.456 local terms energy: -66.482337 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -11.494 Dist. restrs. and SS energy: 3.854 (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: 4 ===================================== Write number: 33 Temperature: 1.157143 Total energy: -189.848343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.848343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.707113 (E_RNA) where: Base-Base interactions energy: -124.612 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.421 local terms energy: -70.435902 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -9.659 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -16.123 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.221429 Total energy: -141.094577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.094577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.004430 (E_RNA) where: Base-Base interactions energy: -93.412 where: short stacking energy: -32.569 Base-Backbone interact. energy: -0.460 local terms energy: -55.132416 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -7.381 tors. eta vs tors. theta energy: -5.557 Dist. restrs. and SS energy: 7.910 (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: 6 ===================================== Write number: 33 Temperature: 1.285714 Total energy: -148.630903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.630903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.228276 (E_RNA) where: Base-Base interactions energy: -103.872 where: short stacking energy: -39.054 Base-Backbone interact. energy: -0.455 local terms energy: -53.292326 where: bonds (distance) C4'-P energy: -10.033 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -8.979 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 6.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -152.376074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.376074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.760482 (E_RNA) where: Base-Base interactions energy: -95.906 where: short stacking energy: -37.969 Base-Backbone interact. energy: -0.481 local terms energy: -59.433178 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -16.418 flat angles C4'-P-C4' energy: -8.099 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -10.139 Dist. restrs. and SS energy: 3.384 (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: 34 Temperature: 0.900000 Total energy: -238.204667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.204667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.265296 (E_RNA) where: Base-Base interactions energy: -159.866 where: short stacking energy: -71.517 Base-Backbone interact. energy: -0.351 local terms energy: -78.278800 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.964286 Total energy: -225.101862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.101862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.345669 (E_RNA) where: Base-Base interactions energy: -144.325 where: short stacking energy: -53.844 Base-Backbone interact. energy: -0.933 local terms energy: -80.087704 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: -15.675 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.028571 Total energy: -207.677132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.677132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.470873 (E_RNA) where: Base-Base interactions energy: -132.965 where: short stacking energy: -52.112 Base-Backbone interact. energy: -0.084 local terms energy: -76.421329 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -13.988 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -14.913 Dist. restrs. and SS energy: 1.794 (S_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: 34 Temperature: 1.092857 Total energy: -204.131115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.131115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.052389 (E_RNA) where: Base-Base interactions energy: -139.427 where: short stacking energy: -59.831 Base-Backbone interact. energy: -0.007 local terms energy: -67.617796 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 2.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.157143 Total energy: -202.558066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.558066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.302543 (E_RNA) where: Base-Base interactions energy: -131.923 where: short stacking energy: -58.271 Base-Backbone interact. energy: -0.331 local terms energy: -73.049205 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -10.465 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 2.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.221429 Total energy: -165.413889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.413889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.613140 (E_RNA) where: Base-Base interactions energy: -114.032 where: short stacking energy: -41.545 Base-Backbone interact. energy: 0.099 local terms energy: -55.680782 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -9.840 flat angles C4'-P-C4' energy: -13.413 flat angles P-C4'-P energy: -2.126 tors. eta vs tors. theta energy: -10.779 Dist. restrs. and SS energy: 4.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 34 Temperature: 1.285714 Total energy: -171.191280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.191280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.701708 (E_RNA) where: Base-Base interactions energy: -106.515 where: short stacking energy: -38.636 Base-Backbone interact. energy: -0.786 local terms energy: -68.099073 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -13.222 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -130.405387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.405387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.186882 (E_RNA) where: Base-Base interactions energy: -88.005 where: short stacking energy: -34.932 Base-Backbone interact. energy: -0.240 local terms energy: -48.942789 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -11.788 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -3.586 tors. eta vs tors. theta energy: -7.995 Dist. restrs. and SS energy: 6.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -245.010111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.010111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.412635 (E_RNA) where: Base-Base interactions energy: -162.458 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.383 local terms energy: -83.277289 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -21.558 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.964286 Total energy: -213.185432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.185432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.342964 (E_RNA) where: Base-Base interactions energy: -140.741 where: short stacking energy: -64.091 Base-Backbone interact. energy: -0.386 local terms energy: -73.215269 where: bonds (distance) C4'-P energy: -10.551 bonds (distance) P-C4' energy: -17.772 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 1.158 (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: 35 Temperature: 1.028571 Total energy: -210.607631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.607631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.774640 (E_RNA) where: Base-Base interactions energy: -130.003 where: short stacking energy: -56.602 Base-Backbone interact. energy: -0.910 local terms energy: -79.860741 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.092857 Total energy: -205.539609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.539609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.685760 (E_RNA) where: Base-Base interactions energy: -140.548 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.172 local terms energy: -67.965301 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -9.872 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -15.415 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 35 Temperature: 1.157143 Total energy: -196.348029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.348029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.400992 (E_RNA) where: Base-Base interactions energy: -130.437 where: short stacking energy: -52.023 Base-Backbone interact. energy: -0.237 local terms energy: -68.991868 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -9.411 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 35 Temperature: 1.221429 Total energy: -195.190005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.190005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.548297 (E_RNA) where: Base-Base interactions energy: -128.249 where: short stacking energy: -53.275 Base-Backbone interact. energy: -0.239 local terms energy: -67.380766 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -11.822 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 35 Temperature: 1.285714 Total energy: -154.646514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.646514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.686362 (E_RNA) where: Base-Base interactions energy: -99.462 where: short stacking energy: -33.453 Base-Backbone interact. energy: -0.334 local terms energy: -56.890015 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -4.861 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: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -128.611208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.611208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.579204 (E_RNA) where: Base-Base interactions energy: -78.822 where: short stacking energy: -29.582 Base-Backbone interact. energy: -0.300 local terms energy: -56.457231 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -13.321 flat angles C4'-P-C4' energy: -11.868 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 6.968 (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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -237.393992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.393992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.141036 (E_RNA) where: Base-Base interactions energy: -153.241 where: short stacking energy: -68.878 Base-Backbone interact. energy: -0.394 local terms energy: -84.505673 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -16.356 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -18.663 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: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.964286 Total energy: -208.660780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.660780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.183420 (E_RNA) where: Base-Base interactions energy: -130.237 where: short stacking energy: -54.721 Base-Backbone interact. energy: -0.470 local terms energy: -79.475950 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.028571 Total energy: -213.349820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.349820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.660659 (E_RNA) where: Base-Base interactions energy: -138.240 where: short stacking energy: -56.102 Base-Backbone interact. energy: -1.128 local terms energy: -74.292227 where: bonds (distance) C4'-P energy: -9.049 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -13.725 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: 3 ===================================== Write number: 36 Temperature: 1.092857 Total energy: -185.847047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.847047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.838271 (E_RNA) where: Base-Base interactions energy: -122.452 where: short stacking energy: -47.080 Base-Backbone interact. energy: -0.103 local terms energy: -67.283801 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.157143 Total energy: -192.293655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.293655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.314798 (E_RNA) where: Base-Base interactions energy: -131.559 where: short stacking energy: -43.236 Base-Backbone interact. energy: -0.510 local terms energy: -60.246031 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -8.752 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -9.476 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 36 Temperature: 1.221429 Total energy: -174.513087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.513087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.366844 (E_RNA) where: Base-Base interactions energy: -114.939 where: short stacking energy: -38.830 Base-Backbone interact. energy: -0.332 local terms energy: -62.095926 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -16.195 flat angles C4'-P-C4' energy: -10.192 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -12.200 Dist. restrs. and SS energy: 2.854 (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: 2 ===================================== Write number: 36 Temperature: 1.285714 Total energy: -175.247117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.247117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.098827 (E_RNA) where: Base-Base interactions energy: -108.086 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.218 local terms energy: -69.795582 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -12.681 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: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -130.796540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.796540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.067443 (E_RNA) where: Base-Base interactions energy: -80.100 where: short stacking energy: -30.525 Base-Backbone interact. energy: -0.363 local terms energy: -56.604719 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -241.736589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.736589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.938755 (E_RNA) where: Base-Base interactions energy: -157.119 where: short stacking energy: -70.697 Base-Backbone interact. energy: -0.536 local terms energy: -84.284167 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -23.324 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: 7 ===================================== Write number: 37 Temperature: 0.964286 Total energy: -226.680326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.680326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.685526 (E_RNA) where: Base-Base interactions energy: -144.823 where: short stacking energy: -59.373 Base-Backbone interact. energy: -0.453 local terms energy: -81.408673 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -16.433 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: 1 ===================================== Write number: 37 Temperature: 1.028571 Total energy: -201.669029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.669029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.257974 (E_RNA) where: Base-Base interactions energy: -128.940 where: short stacking energy: -50.956 Base-Backbone interact. energy: -0.390 local terms energy: -72.928028 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -13.050 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: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.092857 Total energy: -199.704839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.704839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.907829 (E_RNA) where: Base-Base interactions energy: -133.595 where: short stacking energy: -51.985 Base-Backbone interact. energy: -0.641 local terms energy: -65.672522 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -10.113 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: 3 ===================================== Write number: 37 Temperature: 1.157143 Total energy: -189.136035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.136035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.989292 (E_RNA) where: Base-Base interactions energy: -130.354 where: short stacking energy: -54.032 Base-Backbone interact. energy: -0.065 local terms energy: -62.569856 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -8.311 flat angles P-C4'-P energy: -6.087 tors. eta vs tors. theta energy: -15.058 Dist. restrs. and SS energy: 3.853 (S_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: 37 Temperature: 1.221429 Total energy: -170.926839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.926839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.396556 (E_RNA) where: Base-Base interactions energy: -117.114 where: short stacking energy: -50.859 Base-Backbone interact. energy: -0.004 local terms energy: -58.278553 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -10.843 flat angles P-C4'-P energy: -3.076 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 4.470 (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: 2 ===================================== Write number: 37 Temperature: 1.285714 Total energy: -162.984506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.984506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.542651 (E_RNA) where: Base-Base interactions energy: -101.590 where: short stacking energy: -40.250 Base-Backbone interact. energy: -0.909 local terms energy: -68.044020 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 7.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -94.575108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.575108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.528180 (E_RNA) where: Base-Base interactions energy: -53.670 where: short stacking energy: -20.061 Base-Backbone interact. energy: 1.682 local terms energy: -46.540198 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -7.444 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: 0.073 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -238.328224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.328224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436550 (E_RNA) where: Base-Base interactions energy: -154.087 where: short stacking energy: -69.212 Base-Backbone interact. energy: -0.511 local terms energy: -83.838201 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -16.974 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.964286 Total energy: -214.811199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.811199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.897665 (E_RNA) where: Base-Base interactions energy: -139.368 where: short stacking energy: -55.489 Base-Backbone interact. energy: -0.145 local terms energy: -76.466678 where: bonds (distance) C4'-P energy: -13.480 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.028571 Total energy: -197.350054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.350054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.415042 (E_RNA) where: Base-Base interactions energy: -131.828 where: short stacking energy: -48.979 Base-Backbone interact. energy: -0.603 local terms energy: -65.232671 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.092857 Total energy: -190.828073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.828073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.528503 (E_RNA) where: Base-Base interactions energy: -133.842 where: short stacking energy: -49.830 Base-Backbone interact. energy: 0.454 local terms energy: -58.140868 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -7.859 tors. eta vs tors. theta energy: -11.349 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 38 Temperature: 1.157143 Total energy: -189.823231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.823231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.039774 (E_RNA) where: Base-Base interactions energy: -121.169 where: short stacking energy: -47.357 Base-Backbone interact. energy: -0.742 local terms energy: -72.128157 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -10.884 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 4.217 (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: 4 ===================================== Write number: 38 Temperature: 1.221429 Total energy: -157.445102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.445102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.823678 (E_RNA) where: Base-Base interactions energy: -101.028 where: short stacking energy: -30.166 Base-Backbone interact. energy: -0.060 local terms energy: -58.833880 where: bonds (distance) C4'-P energy: -12.322 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -10.329 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 2.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.285714 Total energy: -163.428475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.428475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.745661 (E_RNA) where: Base-Base interactions energy: -102.770 where: short stacking energy: -38.826 Base-Backbone interact. energy: -0.472 local terms energy: -63.503568 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -16.809 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: -14.257 Dist. restrs. and SS energy: 3.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -78.898996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.898996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.035680 (E_RNA) where: Base-Base interactions energy: -40.524 where: short stacking energy: -8.100 Base-Backbone interact. energy: -0.069 local terms energy: -45.443354 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -11.649 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -3.149 Dist. restrs. and SS energy: 7.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -244.059878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.059878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.269779 (E_RNA) where: Base-Base interactions energy: -159.426 where: short stacking energy: -72.168 Base-Backbone interact. energy: -0.584 local terms energy: -84.259654 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.964286 Total energy: -211.403010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.403010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.589873 (E_RNA) where: Base-Base interactions energy: -133.469 where: short stacking energy: -49.055 Base-Backbone interact. energy: -1.438 local terms energy: -76.682265 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 39 Temperature: 1.028571 Total energy: -218.050994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.050994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.244440 (E_RNA) where: Base-Base interactions energy: -150.181 where: short stacking energy: -62.804 Base-Backbone interact. energy: -0.235 local terms energy: -70.041708 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -9.178 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -8.412 tors. eta vs tors. theta energy: -18.888 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 39 Temperature: 1.092857 Total energy: -193.796617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.796617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.461355 (E_RNA) where: Base-Base interactions energy: -128.194 where: short stacking energy: -59.271 Base-Backbone interact. energy: -0.135 local terms energy: -71.137110 where: bonds (distance) C4'-P energy: -11.170 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -18.098 Dist. restrs. and SS energy: 5.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.157143 Total energy: -192.544292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.544292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.976538 (E_RNA) where: Base-Base interactions energy: -125.306 where: short stacking energy: -54.839 Base-Backbone interact. energy: 0.175 local terms energy: -68.845923 where: bonds (distance) C4'-P energy: -11.479 bonds (distance) P-C4' energy: -13.143 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -11.644 tors. eta vs tors. theta energy: -15.309 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: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.221429 Total energy: -170.167024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.167024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.095886 (E_RNA) where: Base-Base interactions energy: -105.167 where: short stacking energy: -46.028 Base-Backbone interact. energy: -0.596 local terms energy: -72.472791 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -13.809 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -14.027 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.285714 Total energy: -145.659276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.659276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.444291 (E_RNA) where: Base-Base interactions energy: -101.946 where: short stacking energy: -38.340 Base-Backbone interact. energy: -0.145 local terms energy: -48.352923 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -7.826 flat angles P-C4'-P energy: -1.033 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 4.785 (S_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: -126.798575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.798575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.688564 (E_RNA) where: Base-Base interactions energy: -87.173 where: short stacking energy: -32.474 Base-Backbone interact. energy: 0.180 local terms energy: -48.696294 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -8.071 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -1.318 Dist. restrs. and SS energy: 8.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -232.658079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.658079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.803204 (E_RNA) where: Base-Base interactions energy: -153.172 where: short stacking energy: -66.688 Base-Backbone interact. energy: -1.020 local terms energy: -78.611477 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.964286 Total energy: -232.525568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.525568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.637930 (E_RNA) where: Base-Base interactions energy: -153.904 where: short stacking energy: -67.342 Base-Backbone interact. energy: -0.793 local terms energy: -77.941171 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -19.614 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: 40 Temperature: 1.028571 Total energy: -222.254584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.254584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.628688 (E_RNA) where: Base-Base interactions energy: -143.808 where: short stacking energy: -59.667 Base-Backbone interact. energy: -0.283 local terms energy: -82.229414 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -19.068 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 40 Temperature: 1.092857 Total energy: -213.917155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.917155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.165994 (E_RNA) where: Base-Base interactions energy: -144.012 where: short stacking energy: -63.265 Base-Backbone interact. energy: -0.003 local terms energy: -74.709979 where: bonds (distance) C4'-P energy: -12.977 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 4.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.157143 Total energy: -185.328071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.328071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.880774 (E_RNA) where: Base-Base interactions energy: -120.302 where: short stacking energy: -48.282 Base-Backbone interact. energy: -0.426 local terms energy: -67.172906 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: 1.016 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.221429 Total energy: -191.030994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.030994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.704523 (E_RNA) where: Base-Base interactions energy: -143.715 where: short stacking energy: -59.489 Base-Backbone interact. energy: -0.215 local terms energy: -47.774461 where: bonds (distance) C4'-P energy: -5.645 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -4.733 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.285714 Total energy: -137.358916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.358916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.591915 (E_RNA) where: Base-Base interactions energy: -93.255 where: short stacking energy: -34.046 Base-Backbone interact. energy: -0.068 local terms energy: -50.268784 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -8.915 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -4.556 Dist. restrs. and SS energy: 6.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -112.181383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.181383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.540570 (E_RNA) where: Base-Base interactions energy: -77.336 where: short stacking energy: -22.558 Base-Backbone interact. energy: 0.305 local terms energy: -45.509563 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -10.936 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -0.635 Dist. restrs. and SS energy: 10.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -234.649072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.649072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.686159 (E_RNA) where: Base-Base interactions energy: -148.814 where: short stacking energy: -61.027 Base-Backbone interact. energy: -0.529 local terms energy: -87.255808 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.964286 Total energy: -229.366394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.366394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.710750 (E_RNA) where: Base-Base interactions energy: -147.620 where: short stacking energy: -55.866 Base-Backbone interact. energy: -0.899 local terms energy: -82.254528 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.028571 Total energy: -204.183146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.183146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.861623 (E_RNA) where: Base-Base interactions energy: -137.103 where: short stacking energy: -55.366 Base-Backbone interact. energy: -0.803 local terms energy: -66.955446 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -15.960 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: 4, replica: 3 ===================================== Write number: 41 Temperature: 1.092857 Total energy: -210.208228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.208228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.953238 (E_RNA) where: Base-Base interactions energy: -140.099 where: short stacking energy: -57.006 Base-Backbone interact. energy: -0.007 local terms energy: -73.847162 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -15.763 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: 5, replica: 2 ===================================== Write number: 41 Temperature: 1.157143 Total energy: -202.003021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.003021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.249296 (E_RNA) where: Base-Base interactions energy: -135.577 where: short stacking energy: -62.083 Base-Backbone interact. energy: -0.390 local terms energy: -69.282437 where: bonds (distance) C4'-P energy: -9.412 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.221429 Total energy: -194.549276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.549276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.229371 (E_RNA) where: Base-Base interactions energy: -130.007 where: short stacking energy: -50.575 Base-Backbone interact. energy: -0.538 local terms energy: -64.684902 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -3.348 tors. eta vs tors. theta energy: -13.770 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: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.285714 Total energy: -142.602735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.602735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.847074 (E_RNA) where: Base-Base interactions energy: -79.997 where: short stacking energy: -32.037 Base-Backbone interact. energy: 0.728 local terms energy: -68.578551 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -7.399 Dist. restrs. and SS energy: 5.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -148.823236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.823236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.288361 (E_RNA) where: Base-Base interactions energy: -97.136 where: short stacking energy: -41.475 Base-Backbone interact. energy: -0.130 local terms energy: -56.022504 where: bonds (distance) C4'-P energy: -7.529 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 4.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -233.705831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.705831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.790720 (E_RNA) where: Base-Base interactions energy: -160.658 where: short stacking energy: -63.715 Base-Backbone interact. energy: 0.107 local terms energy: -73.239450 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -15.421 flat angles C4'-P-C4' energy: -15.859 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.964286 Total energy: -231.693202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.693202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.746224 (E_RNA) where: Base-Base interactions energy: -152.773 where: short stacking energy: -58.915 Base-Backbone interact. energy: 0.458 local terms energy: -79.920686 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -11.213 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.028571 Total energy: -210.874796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.874796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.645489 (E_RNA) where: Base-Base interactions energy: -139.227 where: short stacking energy: -52.484 Base-Backbone interact. energy: -0.878 local terms energy: -71.540413 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -12.871 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 42 Temperature: 1.092857 Total energy: -200.344505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.344505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.021087 (E_RNA) where: Base-Base interactions energy: -131.520 where: short stacking energy: -51.170 Base-Backbone interact. energy: -0.261 local terms energy: -72.655518 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 3.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.157143 Total energy: -207.514085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.514085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.838020 (E_RNA) where: Base-Base interactions energy: -134.702 where: short stacking energy: -54.198 Base-Backbone interact. energy: -0.664 local terms energy: -72.471681 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 42 Temperature: 1.221429 Total energy: -162.644306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.644306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.804055 (E_RNA) where: Base-Base interactions energy: -110.336 where: short stacking energy: -46.771 Base-Backbone interact. energy: 0.843 local terms energy: -58.310917 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -8.152 Dist. restrs. and SS energy: 5.160 (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: 4 ===================================== Write number: 42 Temperature: 1.285714 Total energy: -137.110226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.110226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.836754 (E_RNA) where: Base-Base interactions energy: -90.457 where: short stacking energy: -45.903 Base-Backbone interact. energy: -0.826 local terms energy: -55.785463 where: bonds (distance) C4'-P energy: -12.078 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -5.618 Dist. restrs. and SS energy: 9.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -104.031762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.031762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.445643 (E_RNA) where: Base-Base interactions energy: -58.996 where: short stacking energy: -27.492 Base-Backbone interact. energy: -0.719 local terms energy: -54.730832 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -4.944 tors. eta vs tors. theta energy: -3.567 Dist. restrs. and SS energy: 10.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -241.166432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.166432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.536261 (E_RNA) where: Base-Base interactions energy: -164.977 where: short stacking energy: -74.887 Base-Backbone interact. energy: -0.987 local terms energy: -75.572547 where: bonds (distance) C4'-P energy: -9.520 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -19.361 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -19.424 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: 2, replica: 8 ===================================== Write number: 43 Temperature: 0.964286 Total energy: -231.075419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.075419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.270505 (E_RNA) where: Base-Base interactions energy: -152.313 where: short stacking energy: -69.236 Base-Backbone interact. energy: 0.358 local terms energy: -80.890735 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.028571 Total energy: -211.207490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.207490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.313306 (E_RNA) where: Base-Base interactions energy: -140.096 where: short stacking energy: -47.887 Base-Backbone interact. energy: -0.632 local terms energy: -70.585634 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -5.867 tors. eta vs tors. theta energy: -13.077 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.092857 Total energy: -208.587426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.587426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.135334 (E_RNA) where: Base-Base interactions energy: -135.084 where: short stacking energy: -52.472 Base-Backbone interact. energy: -0.735 local terms energy: -74.315907 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -14.519 Dist. restrs. and SS energy: 1.548 (S_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: 43 Temperature: 1.157143 Total energy: -186.612201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.612201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.152243 (E_RNA) where: Base-Base interactions energy: -119.713 where: short stacking energy: -53.724 Base-Backbone interact. energy: -0.126 local terms energy: -71.313585 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.840 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 4.540 (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: 4 ===================================== Write number: 43 Temperature: 1.221429 Total energy: -149.618010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.618010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.133647 (E_RNA) where: Base-Base interactions energy: -102.523 where: short stacking energy: -36.685 Base-Backbone interact. energy: -0.328 local terms energy: -52.263072 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -12.748 flat angles C4'-P-C4' energy: -2.891 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -12.252 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 43 Temperature: 1.285714 Total energy: -162.608503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.608503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.311461 (E_RNA) where: Base-Base interactions energy: -102.317 where: short stacking energy: -42.484 Base-Backbone interact. energy: -0.541 local terms energy: -64.453714 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -12.462 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -130.828022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.828022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.049072 (E_RNA) where: Base-Base interactions energy: -84.079 where: short stacking energy: -27.966 Base-Backbone interact. energy: -1.647 local terms energy: -49.323207 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -8.468 flat angles C4'-P-C4' energy: -11.245 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 4.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -233.948525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.948525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.044641 (E_RNA) where: Base-Base interactions energy: -150.808 where: short stacking energy: -65.205 Base-Backbone interact. energy: -0.263 local terms energy: -84.106499 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -18.625 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 44 Temperature: 0.964286 Total energy: -232.847525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.847525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.716542 (E_RNA) where: Base-Base interactions energy: -149.253 where: short stacking energy: -61.848 Base-Backbone interact. energy: -0.787 local terms energy: -83.676934 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -16.177 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.028571 Total energy: -231.761586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.761586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.007933 (E_RNA) where: Base-Base interactions energy: -156.708 where: short stacking energy: -64.917 Base-Backbone interact. energy: -0.398 local terms energy: -74.901033 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -16.842 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: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.092857 Total energy: -209.366281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.366281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.522355 (E_RNA) where: Base-Base interactions energy: -143.067 where: short stacking energy: -57.371 Base-Backbone interact. energy: -1.014 local terms energy: -65.441570 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -11.768 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.157143 Total energy: -164.111853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.111853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.209818 (E_RNA) where: Base-Base interactions energy: -109.531 where: short stacking energy: -42.876 Base-Backbone interact. energy: -0.197 local terms energy: -60.941591 where: bonds (distance) C4'-P energy: -8.812 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.460 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.221429 Total energy: -168.084789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.084789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.063787 (E_RNA) where: Base-Base interactions energy: -106.304 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.124 local terms energy: -65.520032 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -6.977 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 2.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.285714 Total energy: -131.027088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.027088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.468224 (E_RNA) where: Base-Base interactions energy: -73.404 where: short stacking energy: -27.064 Base-Backbone interact. energy: -0.795 local terms energy: -62.269019 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -7.519 tors. eta vs tors. theta energy: -7.343 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -142.492005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.492005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.749200 (E_RNA) where: Base-Base interactions energy: -95.954 where: short stacking energy: -40.431 Base-Backbone interact. energy: -0.518 local terms energy: -50.276897 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -7.663 flat angles C4'-P-C4' energy: -13.272 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -7.921 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: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -235.068938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.068938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.390624 (E_RNA) where: Base-Base interactions energy: -155.110 where: short stacking energy: -65.421 Base-Backbone interact. energy: -0.257 local terms energy: -80.384225 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -14.407 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.964286 Total energy: -230.094724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.094724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.312968 (E_RNA) where: Base-Base interactions energy: -146.199 where: short stacking energy: -65.112 Base-Backbone interact. energy: -0.615 local terms energy: -83.555278 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -18.428 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 45 Temperature: 1.028571 Total energy: -216.417153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.417153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.456433 (E_RNA) where: Base-Base interactions energy: -151.725 where: short stacking energy: -62.685 Base-Backbone interact. energy: -0.564 local terms energy: -64.690318 where: bonds (distance) C4'-P energy: -15.377 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -9.125 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.092857 Total energy: -214.012093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.012093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.533617 (E_RNA) where: Base-Base interactions energy: -140.362 where: short stacking energy: -59.207 Base-Backbone interact. energy: -0.143 local terms energy: -74.028660 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -12.866 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: 4 ===================================== Write number: 45 Temperature: 1.157143 Total energy: -167.247922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.247922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.436180 (E_RNA) where: Base-Base interactions energy: -120.250 where: short stacking energy: -46.641 Base-Backbone interact. energy: -0.285 local terms energy: -48.901773 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -5.336 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 45 Temperature: 1.221429 Total energy: -164.699166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.699166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.600210 (E_RNA) where: Base-Base interactions energy: -109.923 where: short stacking energy: -40.150 Base-Backbone interact. energy: 0.167 local terms energy: -57.844211 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -10.583 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 45 Temperature: 1.285714 Total energy: -124.351697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.351697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.478306 (E_RNA) where: Base-Base interactions energy: -92.612 where: short stacking energy: -29.604 Base-Backbone interact. energy: -0.550 local terms energy: -40.316736 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -13.412 flat angles C4'-P-C4' energy: -3.057 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -0.891 Dist. restrs. and SS energy: 9.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -137.219706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.219706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.040124 (E_RNA) where: Base-Base interactions energy: -100.515 where: short stacking energy: -28.650 Base-Backbone interact. energy: 2.680 local terms energy: -41.205322 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -5.864 flat angles P-C4'-P energy: -2.666 tors. eta vs tors. theta energy: -6.635 Dist. restrs. and SS energy: 1.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -235.540702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.540702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.589260 (E_RNA) where: Base-Base interactions energy: -158.676 where: short stacking energy: -68.013 Base-Backbone interact. energy: -0.475 local terms energy: -76.438289 where: bonds (distance) C4'-P energy: -11.872 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 46 Temperature: 0.964286 Total energy: -236.363709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.363709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.860583 (E_RNA) where: Base-Base interactions energy: -157.421 where: short stacking energy: -73.605 Base-Backbone interact. energy: -0.378 local terms energy: -79.398200 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.497 (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: 7 ===================================== Write number: 46 Temperature: 1.028571 Total energy: -195.802771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.802771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.521579 (E_RNA) where: Base-Base interactions energy: -131.087 where: short stacking energy: -55.931 Base-Backbone interact. energy: -0.818 local terms energy: -64.616397 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -12.369 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.092857 Total energy: -214.685637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.685637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.296237 (E_RNA) where: Base-Base interactions energy: -148.097 where: short stacking energy: -60.084 Base-Backbone interact. energy: -0.244 local terms energy: -68.167050 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.157143 Total energy: -158.202588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.202588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.701797 (E_RNA) where: Base-Base interactions energy: -106.821 where: short stacking energy: -42.642 Base-Backbone interact. energy: -0.079 local terms energy: -59.801813 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -5.036 tors. eta vs tors. theta energy: -13.338 Dist. restrs. and SS energy: 8.499 (S_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: 46 Temperature: 1.221429 Total energy: -171.707789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.707789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.547790 (E_RNA) where: Base-Base interactions energy: -112.110 where: short stacking energy: -41.790 Base-Backbone interact. energy: -0.434 local terms energy: -62.320097 where: bonds (distance) C4'-P energy: -12.803 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 2.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.285714 Total energy: -118.291983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.291983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.184755 (E_RNA) where: Base-Base interactions energy: -73.235 where: short stacking energy: -18.212 Base-Backbone interact. energy: -0.561 local terms energy: -48.388526 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 3.893 (S_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: 46 Temperature: 1.350000 Total energy: -134.916535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.916535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.791458 (E_RNA) where: Base-Base interactions energy: -91.394 where: short stacking energy: -26.845 Base-Backbone interact. energy: 1.393 local terms energy: -52.790149 where: bonds (distance) C4'-P energy: -9.327 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 7.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -230.997215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.997215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.043733 (E_RNA) where: Base-Base interactions energy: -148.767 where: short stacking energy: -62.980 Base-Backbone interact. energy: -0.431 local terms energy: -81.846116 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -17.882 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.964286 Total energy: -208.874155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.874155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.702159 (E_RNA) where: Base-Base interactions energy: -131.677 where: short stacking energy: -57.414 Base-Backbone interact. energy: -0.513 local terms energy: -77.512013 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.028571 Total energy: -221.604439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.604439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.751289 (E_RNA) where: Base-Base interactions energy: -146.496 where: short stacking energy: -60.143 Base-Backbone interact. energy: -0.421 local terms energy: -74.834584 where: bonds (distance) C4'-P energy: -13.604 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -17.041 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.092857 Total energy: -209.658182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.658182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.921599 (E_RNA) where: Base-Base interactions energy: -137.879 where: short stacking energy: -56.412 Base-Backbone interact. energy: -0.095 local terms energy: -71.947839 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -15.963 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: 3 ===================================== Write number: 47 Temperature: 1.157143 Total energy: -179.595266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.595266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.001238 (E_RNA) where: Base-Base interactions energy: -118.269 where: short stacking energy: -41.216 Base-Backbone interact. energy: -0.668 local terms energy: -65.064056 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -8.949 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -10.280 Dist. restrs. and SS energy: 4.406 (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: 4 ===================================== Write number: 47 Temperature: 1.221429 Total energy: -184.656569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.656569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.977697 (E_RNA) where: Base-Base interactions energy: -122.650 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.142 local terms energy: -67.417222 where: bonds (distance) C4'-P energy: -7.322 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 5.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.285714 Total energy: -148.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.651262 (E_RNA) where: Base-Base interactions energy: -94.775 where: short stacking energy: -31.770 Base-Backbone interact. energy: -0.443 local terms energy: -55.433918 where: bonds (distance) C4'-P energy: -10.320 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -6.463 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -112.907724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.907724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.538124 (E_RNA) where: Base-Base interactions energy: -70.073 where: short stacking energy: -20.006 Base-Backbone interact. energy: 2.350 local terms energy: -50.815326 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -6.781 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -6.845 Dist. restrs. and SS energy: 5.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -214.847645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.847645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.915630 (E_RNA) where: Base-Base interactions energy: -144.154 where: short stacking energy: -58.821 Base-Backbone interact. energy: -0.861 local terms energy: -69.900906 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.964286 Total energy: -230.039334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.039334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.092392 (E_RNA) where: Base-Base interactions energy: -150.805 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.492 local terms energy: -79.795804 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -17.514 Dist. restrs. and SS energy: 1.053 (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: 8 ===================================== Write number: 48 Temperature: 1.028571 Total energy: -213.377524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.377524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.983309 (E_RNA) where: Base-Base interactions energy: -142.481 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.368 local terms energy: -71.134391 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -16.547 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: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.092857 Total energy: -212.627850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.627850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.950303 (E_RNA) where: Base-Base interactions energy: -146.110 where: short stacking energy: -61.677 Base-Backbone interact. energy: -0.297 local terms energy: -66.542924 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.157143 Total energy: -177.000576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.000576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.368034 (E_RNA) where: Base-Base interactions energy: -119.194 where: short stacking energy: -50.158 Base-Backbone interact. energy: 0.102 local terms energy: -63.276353 where: bonds (distance) C4'-P energy: -12.262 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 5.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.221429 Total energy: -175.856185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.856185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.596184 (E_RNA) where: Base-Base interactions energy: -119.916 where: short stacking energy: -44.665 Base-Backbone interact. energy: -0.359 local terms energy: -60.310699 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -6.519 flat angles C4'-P-C4' energy: -11.531 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -17.728 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.285714 Total energy: -138.567697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.567697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.468654 (E_RNA) where: Base-Base interactions energy: -76.214 where: short stacking energy: -33.983 Base-Backbone interact. energy: -0.501 local terms energy: -69.753420 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 7.901 (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: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -123.940536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.940536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.137475 (E_RNA) where: Base-Base interactions energy: -77.085 where: short stacking energy: -26.196 Base-Backbone interact. energy: -0.337 local terms energy: -50.715619 where: bonds (distance) C4'-P energy: -6.427 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 4.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -216.672280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.672280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.165265 (E_RNA) where: Base-Base interactions energy: -141.424 where: short stacking energy: -57.720 Base-Backbone interact. energy: -1.130 local terms energy: -74.611664 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -12.502 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: 8 ===================================== Write number: 49 Temperature: 0.964286 Total energy: -227.198481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.198481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.481162 (E_RNA) where: Base-Base interactions energy: -149.868 where: short stacking energy: -60.936 Base-Backbone interact. energy: -0.345 local terms energy: -80.505080 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -17.125 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.028571 Total energy: -221.983567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.983567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.478904 (E_RNA) where: Base-Base interactions energy: -148.766 where: short stacking energy: -61.242 Base-Backbone interact. energy: -0.439 local terms energy: -73.273662 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -15.236 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.092857 Total energy: -210.515720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.515720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.141508 (E_RNA) where: Base-Base interactions energy: -144.954 where: short stacking energy: -56.530 Base-Backbone interact. energy: -0.652 local terms energy: -65.535341 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -14.959 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.157143 Total energy: -163.595864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.595864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.476370 (E_RNA) where: Base-Base interactions energy: -112.456 where: short stacking energy: -47.918 Base-Backbone interact. energy: -0.515 local terms energy: -54.504968 where: bonds (distance) C4'-P energy: -12.912 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -10.533 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: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.221429 Total energy: -139.766781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.766781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.264177 (E_RNA) where: Base-Base interactions energy: -98.539 where: short stacking energy: -35.951 Base-Backbone interact. energy: -0.216 local terms energy: -48.509408 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -7.979 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -3.469 Dist. restrs. and SS energy: 7.497 (S_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: 49 Temperature: 1.285714 Total energy: -160.386135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.386135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.713447 (E_RNA) where: Base-Base interactions energy: -103.366 where: short stacking energy: -42.321 Base-Backbone interact. energy: -0.370 local terms energy: -60.977357 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -15.482 flat angles C4'-P-C4' energy: -9.264 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -14.691 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: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -145.446750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.446750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.555452 (E_RNA) where: Base-Base interactions energy: -93.691 where: short stacking energy: -27.709 Base-Backbone interact. energy: -0.719 local terms energy: -54.144592 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -4.066 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -245.533225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.533225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.533225 (E_RNA) where: Base-Base interactions energy: -163.852 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.158 local terms energy: -82.255639 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.964286 Total energy: -208.153540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.153540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.376191 (E_RNA) where: Base-Base interactions energy: -132.334 where: short stacking energy: -53.099 Base-Backbone interact. energy: -0.738 local terms energy: -75.303652 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -12.651 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: 5 ===================================== Write number: 50 Temperature: 1.028571 Total energy: -227.897446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.897446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.078842 (E_RNA) where: Base-Base interactions energy: -152.531 where: short stacking energy: -61.504 Base-Backbone interact. energy: -0.359 local terms energy: -75.189416 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -17.063 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: 1 ===================================== Write number: 50 Temperature: 1.092857 Total energy: -209.935435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.935435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.952584 (E_RNA) where: Base-Base interactions energy: -136.960 where: short stacking energy: -54.770 Base-Backbone interact. energy: -0.507 local terms energy: -72.484994 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -13.697 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.157143 Total energy: -169.350628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.350628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.856497 (E_RNA) where: Base-Base interactions energy: -106.438 where: short stacking energy: -48.697 Base-Backbone interact. energy: -0.344 local terms energy: -67.074845 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -11.418 Dist. restrs. and SS energy: 4.506 (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: 6 ===================================== Write number: 50 Temperature: 1.221429 Total energy: -143.397569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.397569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.519158 (E_RNA) where: Base-Base interactions energy: -110.917 where: short stacking energy: -37.542 Base-Backbone interact. energy: -0.463 local terms energy: -39.218830 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -3.968 flat angles P-C4'-P energy: -1.510 tors. eta vs tors. theta energy: -4.469 Dist. restrs. and SS energy: 7.122 (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: 4 ===================================== Write number: 50 Temperature: 1.285714 Total energy: -157.734450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.734450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.966186 (E_RNA) where: Base-Base interactions energy: -110.833 where: short stacking energy: -48.264 Base-Backbone interact. energy: -0.093 local terms energy: -54.826672 where: bonds (distance) C4'-P energy: -8.307 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -13.598 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 7.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -126.151862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.151862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.523405 (E_RNA) where: Base-Base interactions energy: -94.472 where: short stacking energy: -27.150 Base-Backbone interact. energy: -0.326 local terms energy: -35.725558 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -6.320 flat angles C4'-P-C4' energy: -7.981 flat angles P-C4'-P energy: -5.666 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 4.372 (S_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: 51 Temperature: 0.900000 Total energy: -239.125871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.125871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.371125 (E_RNA) where: Base-Base interactions energy: -155.458 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.118 local terms energy: -83.855029 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.964286 Total energy: -211.273687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.273687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.561341 (E_RNA) where: Base-Base interactions energy: -140.349 where: short stacking energy: -55.642 Base-Backbone interact. energy: -0.542 local terms energy: -70.670305 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -14.359 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 51 Temperature: 1.028571 Total energy: -217.523166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.523166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.054270 (E_RNA) where: Base-Base interactions energy: -140.584 where: short stacking energy: -59.162 Base-Backbone interact. energy: 0.574 local terms energy: -78.044526 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.092857 Total energy: -203.583423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.583423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.675876 (E_RNA) where: Base-Base interactions energy: -140.686 where: short stacking energy: -51.420 Base-Backbone interact. energy: -0.530 local terms energy: -62.476965 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -7.589 flat angles C4'-P-C4' energy: -14.522 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -11.308 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 51 Temperature: 1.157143 Total energy: -167.621209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.621209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.071589 (E_RNA) where: Base-Base interactions energy: -114.120 where: short stacking energy: -55.906 Base-Backbone interact. energy: -0.760 local terms energy: -61.192068 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -12.109 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -10.994 Dist. restrs. and SS energy: 8.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.221429 Total energy: -155.945185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.945185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.567030 (E_RNA) where: Base-Base interactions energy: -110.029 where: short stacking energy: -39.507 Base-Backbone interact. energy: -0.289 local terms energy: -50.628519 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -12.673 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.285714 Total energy: -136.436794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.436794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.417030 (E_RNA) where: Base-Base interactions energy: -96.713 where: short stacking energy: -32.077 Base-Backbone interact. energy: -0.603 local terms energy: -46.101276 where: bonds (distance) C4'-P energy: -9.506 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -10.544 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 6.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -137.106597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.106597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.708324 (E_RNA) where: Base-Base interactions energy: -89.142 where: short stacking energy: -27.458 Base-Backbone interact. energy: -0.184 local terms energy: -53.413363 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -13.186 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 4.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -240.726058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.726058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.766731 (E_RNA) where: Base-Base interactions energy: -155.215 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.343 local terms energy: -86.054900 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -20.664 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.964286 Total energy: -207.112883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.112883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.463625 (E_RNA) where: Base-Base interactions energy: -138.793 where: short stacking energy: -53.702 Base-Backbone interact. energy: -0.192 local terms energy: -68.478105 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -11.176 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.028571 Total energy: -199.696704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.696704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.299060 (E_RNA) where: Base-Base interactions energy: -130.942 where: short stacking energy: -53.812 Base-Backbone interact. energy: -0.114 local terms energy: -69.243203 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -13.373 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: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.092857 Total energy: -215.348218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.348218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.611686 (E_RNA) where: Base-Base interactions energy: -143.044 where: short stacking energy: -62.868 Base-Backbone interact. energy: -0.282 local terms energy: -72.285738 where: bonds (distance) C4'-P energy: -10.416 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -17.078 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: 4 ===================================== Write number: 52 Temperature: 1.157143 Total energy: -167.711651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.711651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.878409 (E_RNA) where: Base-Base interactions energy: -99.358 where: short stacking energy: -40.639 Base-Backbone interact. energy: -0.322 local terms energy: -73.198641 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -10.869 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: 6, replica: 3 ===================================== Write number: 52 Temperature: 1.221429 Total energy: -154.785524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.785524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.212750 (E_RNA) where: Base-Base interactions energy: -110.918 where: short stacking energy: -37.591 Base-Backbone interact. energy: -0.092 local terms energy: -48.202055 where: bonds (distance) C4'-P energy: -9.582 bonds (distance) P-C4' energy: -13.093 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -8.240 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: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.285714 Total energy: -116.242763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.242763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.129896 (E_RNA) where: Base-Base interactions energy: -75.791 where: short stacking energy: -31.664 Base-Backbone interact. energy: -1.500 local terms energy: -50.087574 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -10.801 flat angles P-C4'-P energy: -9.403 tors. eta vs tors. theta energy: -4.800 Dist. restrs. and SS energy: 9.887 (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: 52 Temperature: 1.350000 Total energy: -101.400961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.400961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.257563 (E_RNA) where: Base-Base interactions energy: -55.295 where: short stacking energy: -17.308 Base-Backbone interact. energy: -0.787 local terms energy: -51.525890 where: bonds (distance) C4'-P energy: -12.170 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -3.161 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -230.248357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.248357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.428162 (E_RNA) where: Base-Base interactions energy: -151.582 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.206 local terms energy: -83.025570 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.386 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.964286 Total energy: -230.201877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.201877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.304007 (E_RNA) where: Base-Base interactions energy: -148.604 where: short stacking energy: -62.571 Base-Backbone interact. energy: -0.419 local terms energy: -81.280758 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -16.227 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: 7 ===================================== Write number: 53 Temperature: 1.028571 Total energy: -213.286366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.286366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.417691 (E_RNA) where: Base-Base interactions energy: -138.556 where: short stacking energy: -58.841 Base-Backbone interact. energy: -0.378 local terms energy: -74.484505 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -10.828 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: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.092857 Total energy: -204.646035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.646035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.056536 (E_RNA) where: Base-Base interactions energy: -138.751 where: short stacking energy: -55.012 Base-Backbone interact. energy: -0.464 local terms energy: -65.842339 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -13.781 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: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.157143 Total energy: -164.857598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.857598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.062264 (E_RNA) where: Base-Base interactions energy: -108.998 where: short stacking energy: -37.420 Base-Backbone interact. energy: -0.172 local terms energy: -60.892454 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 5.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.221429 Total energy: -177.185441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.185441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.025092 (E_RNA) where: Base-Base interactions energy: -109.522 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.026 local terms energy: -68.476882 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.840 (S_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: -165.902898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.902898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.094747 (E_RNA) where: Base-Base interactions energy: -113.954 where: short stacking energy: -44.971 Base-Backbone interact. energy: 0.696 local terms energy: -58.837137 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -10.734 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -12.255 Dist. restrs. and SS energy: 6.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -89.147184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.147184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.486112 (E_RNA) where: Base-Base interactions energy: -49.444 where: short stacking energy: -20.622 Base-Backbone interact. energy: -0.375 local terms energy: -50.666860 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -2.272 Dist. restrs. and SS energy: 11.339 (S_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: 54 Temperature: 0.900000 Total energy: -232.841565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.841565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.024087 (E_RNA) where: Base-Base interactions energy: -154.255 where: short stacking energy: -69.356 Base-Backbone interact. energy: -0.556 local terms energy: -78.213304 where: bonds (distance) C4'-P energy: -12.905 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -16.110 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 54 Temperature: 0.964286 Total energy: -231.011067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.011067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.188388 (E_RNA) where: Base-Base interactions energy: -142.335 where: short stacking energy: -60.280 Base-Backbone interact. energy: -0.174 local terms energy: -90.065768 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -17.137 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 54 Temperature: 1.028571 Total energy: -218.858035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.858035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.210979 (E_RNA) where: Base-Base interactions energy: -141.652 where: short stacking energy: -59.187 Base-Backbone interact. energy: -0.435 local terms energy: -77.124615 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -10.810 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.092857 Total energy: -218.130526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.130526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.312046 (E_RNA) where: Base-Base interactions energy: -140.255 where: short stacking energy: -61.509 Base-Backbone interact. energy: -0.502 local terms energy: -77.555154 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 54 Temperature: 1.157143 Total energy: -195.455985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.455985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.600872 (E_RNA) where: Base-Base interactions energy: -131.731 where: short stacking energy: -55.331 Base-Backbone interact. energy: 1.040 local terms energy: -64.910274 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -13.207 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.221429 Total energy: -156.171153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.171153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.202209 (E_RNA) where: Base-Base interactions energy: -99.455 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.046 local terms energy: -63.811957 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -11.474 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 7.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.285714 Total energy: -167.850588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.850588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.296423 (E_RNA) where: Base-Base interactions energy: -112.116 where: short stacking energy: -35.884 Base-Backbone interact. energy: 0.009 local terms energy: -59.189169 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -9.273 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 3.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -89.813301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.813301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.666077 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -16.122 Base-Backbone interact. energy: -0.036 local terms energy: -58.235567 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -5.586 Dist. restrs. and SS energy: 8.853 (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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -228.059474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.059474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.449204 (E_RNA) where: Base-Base interactions energy: -154.899 where: short stacking energy: -73.087 Base-Backbone interact. energy: -0.626 local terms energy: -72.923602 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -17.392 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: 5 ===================================== Write number: 55 Temperature: 0.964286 Total energy: -215.639179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.639179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.727343 (E_RNA) where: Base-Base interactions energy: -141.327 where: short stacking energy: -57.658 Base-Backbone interact. energy: -0.396 local terms energy: -74.064971 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -15.044 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 55 Temperature: 1.028571 Total energy: -223.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.075476 (E_RNA) where: Base-Base interactions energy: -145.739 where: short stacking energy: -55.720 Base-Backbone interact. energy: -0.240 local terms energy: -78.096776 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -14.044 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: 7 ===================================== Write number: 55 Temperature: 1.092857 Total energy: -195.162757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.162757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.189707 (E_RNA) where: Base-Base interactions energy: -125.391 where: short stacking energy: -57.925 Base-Backbone interact. energy: -0.667 local terms energy: -72.131811 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 55 Temperature: 1.157143 Total energy: -187.098094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.098094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.957701 (E_RNA) where: Base-Base interactions energy: -123.125 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.056 local terms energy: -68.776361 where: bonds (distance) C4'-P energy: -3.095 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.221429 Total energy: -163.527695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.527695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.257023 (E_RNA) where: Base-Base interactions energy: -112.402 where: short stacking energy: -49.283 Base-Backbone interact. energy: -0.118 local terms energy: -55.736463 where: bonds (distance) C4'-P energy: -7.733 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -8.971 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.285714 Total energy: -135.420705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.420705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.357490 (E_RNA) where: Base-Base interactions energy: -91.762 where: short stacking energy: -29.174 Base-Backbone interact. energy: -0.298 local terms energy: -51.297508 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -9.452 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -6.417 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -95.683567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.683567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.774521 (E_RNA) where: Base-Base interactions energy: -54.922 where: short stacking energy: -26.063 Base-Backbone interact. energy: 2.166 local terms energy: -56.018344 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -7.993 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 13.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -232.701447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.701447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.853987 (E_RNA) where: Base-Base interactions energy: -155.521 where: short stacking energy: -67.111 Base-Backbone interact. energy: -0.389 local terms energy: -76.944202 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -16.776 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.964286 Total energy: -224.210975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.210975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.574975 (E_RNA) where: Base-Base interactions energy: -155.576 where: short stacking energy: -64.730 Base-Backbone interact. energy: -0.932 local terms energy: -68.066756 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -13.153 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -17.944 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: 8 ===================================== Write number: 56 Temperature: 1.028571 Total energy: -216.120060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.120060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.239811 (E_RNA) where: Base-Base interactions energy: -147.785 where: short stacking energy: -55.798 Base-Backbone interact. energy: -0.216 local terms energy: -72.795566 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 56 Temperature: 1.092857 Total energy: -189.170464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.170464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.391854 (E_RNA) where: Base-Base interactions energy: -134.056 where: short stacking energy: -50.747 Base-Backbone interact. energy: -0.743 local terms energy: -54.592852 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -13.450 flat angles P-C4'-P energy: -2.090 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.157143 Total energy: -175.156666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.156666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.775923 (E_RNA) where: Base-Base interactions energy: -110.107 where: short stacking energy: -50.350 Base-Backbone interact. energy: -0.274 local terms energy: -69.516168 where: bonds (distance) C4'-P energy: -9.983 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 4.619 (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: 3 ===================================== Write number: 56 Temperature: 1.221429 Total energy: -194.796914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.796914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.775141 (E_RNA) where: Base-Base interactions energy: -126.152 where: short stacking energy: -48.935 Base-Backbone interact. energy: 1.542 local terms energy: -71.165203 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -13.455 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 56 Temperature: 1.285714 Total energy: -143.573892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.573892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.111141 (E_RNA) where: Base-Base interactions energy: -92.435 where: short stacking energy: -37.695 Base-Backbone interact. energy: -0.116 local terms energy: -55.560000 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -6.795 Dist. restrs. and SS energy: 4.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -97.919949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.919949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.918027 (E_RNA) where: Base-Base interactions energy: -62.302 where: short stacking energy: -24.455 Base-Backbone interact. energy: -0.334 local terms energy: -44.281746 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -2.028 tors. eta vs tors. theta energy: -2.287 Dist. restrs. and SS energy: 8.998 (S_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: 57 Temperature: 0.900000 Total energy: -230.712777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.712777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.384799 (E_RNA) where: Base-Base interactions energy: -150.543 where: short stacking energy: -56.398 Base-Backbone interact. energy: -0.431 local terms energy: -80.410856 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -15.492 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 57 Temperature: 0.964286 Total energy: -228.332756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.332756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.125857 (E_RNA) where: Base-Base interactions energy: -156.105 where: short stacking energy: -65.573 Base-Backbone interact. energy: -0.742 local terms energy: -72.279141 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -10.166 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -17.311 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: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.028571 Total energy: -211.394175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.394175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.794473 (E_RNA) where: Base-Base interactions energy: -144.265 where: short stacking energy: -63.227 Base-Backbone interact. energy: 1.409 local terms energy: -72.715660 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -18.254 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.777 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 57 Temperature: 1.092857 Total energy: -179.118906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.118906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.100694 (E_RNA) where: Base-Base interactions energy: -106.604 where: short stacking energy: -44.882 Base-Backbone interact. energy: -0.404 local terms energy: -76.209059 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 3.982 (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: 7 ===================================== Write number: 57 Temperature: 1.157143 Total energy: -208.459884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.459884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.073233 (E_RNA) where: Base-Base interactions energy: -139.257 where: short stacking energy: -57.710 Base-Backbone interact. energy: -0.567 local terms energy: -69.248614 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -13.004 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -11.740 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 57 Temperature: 1.221429 Total energy: -190.838962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.838962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.749114 (E_RNA) where: Base-Base interactions energy: -134.598 where: short stacking energy: -53.492 Base-Backbone interact. energy: 3.485 local terms energy: -60.635845 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -12.484 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.285714 Total energy: -150.409087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.409087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.779602 (E_RNA) where: Base-Base interactions energy: -98.616 where: short stacking energy: -42.111 Base-Backbone interact. energy: 0.703 local terms energy: -58.130188 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -10.144 flat angles C4'-P-C4' energy: -12.604 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 5.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -86.721925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.721925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.862892 (E_RNA) where: Base-Base interactions energy: -53.840 where: short stacking energy: -17.270 Base-Backbone interact. energy: -0.092 local terms energy: -40.930802 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -12.611 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: -1.604 Dist. restrs. and SS energy: 8.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -221.020396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.020396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.600526 (E_RNA) where: Base-Base interactions energy: -148.567 where: short stacking energy: -64.976 Base-Backbone interact. energy: -0.551 local terms energy: -72.482309 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -13.497 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 58 Temperature: 0.964286 Total energy: -214.715668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.715668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.999585 (E_RNA) where: Base-Base interactions energy: -138.690 where: short stacking energy: -54.896 Base-Backbone interact. energy: -0.618 local terms energy: -75.691732 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -16.191 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.028571 Total energy: -221.742042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.742042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.818634 (E_RNA) where: Base-Base interactions energy: -145.084 where: short stacking energy: -64.820 Base-Backbone interact. energy: -0.285 local terms energy: -81.770237 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.320 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.092857 Total energy: -176.692143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.692143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.865041 (E_RNA) where: Base-Base interactions energy: -114.451 where: short stacking energy: -41.228 Base-Backbone interact. energy: -0.017 local terms energy: -65.048174 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -10.518 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 58 Temperature: 1.157143 Total energy: -205.765438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.765438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.115257 (E_RNA) where: Base-Base interactions energy: -143.823 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.152 local terms energy: -62.140417 where: bonds (distance) C4'-P energy: -10.583 bonds (distance) P-C4' energy: -16.785 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -6.791 tors. eta vs tors. theta energy: -16.400 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: 3 ===================================== Write number: 58 Temperature: 1.221429 Total energy: -184.978510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.978510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.145636 (E_RNA) where: Base-Base interactions energy: -116.958 where: short stacking energy: -57.445 Base-Backbone interact. energy: -0.129 local terms energy: -72.058296 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.285714 Total energy: -117.748313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.748313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.877569 (E_RNA) where: Base-Base interactions energy: -78.817 where: short stacking energy: -42.048 Base-Backbone interact. energy: -0.420 local terms energy: -54.640174 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -9.733 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 16.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -154.091709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.091709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.863528 (E_RNA) where: Base-Base interactions energy: -102.139 where: short stacking energy: -38.072 Base-Backbone interact. energy: -0.024 local terms energy: -55.700005 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -17.039 flat angles P-C4'-P energy: -1.622 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -220.051908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.051908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.123446 (E_RNA) where: Base-Base interactions energy: -142.009 where: short stacking energy: -56.427 Base-Backbone interact. energy: -0.408 local terms energy: -77.706387 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -14.842 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: 8 ===================================== Write number: 59 Temperature: 0.964286 Total energy: -215.896840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.896840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.322936 (E_RNA) where: Base-Base interactions energy: -136.733 where: short stacking energy: -59.370 Base-Backbone interact. energy: -0.210 local terms energy: -82.940065 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 59 Temperature: 1.028571 Total energy: -211.177974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.177974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.241164 (E_RNA) where: Base-Base interactions energy: -137.534 where: short stacking energy: -57.046 Base-Backbone interact. energy: -0.330 local terms energy: -73.376882 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -12.884 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 59 Temperature: 1.092857 Total energy: -219.281891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.281891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.400989 (E_RNA) where: Base-Base interactions energy: -142.304 where: short stacking energy: -51.788 Base-Backbone interact. energy: -0.531 local terms energy: -76.565804 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -13.665 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.157143 Total energy: -167.012779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.012779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.499803 (E_RNA) where: Base-Base interactions energy: -110.139 where: short stacking energy: -38.106 Base-Backbone interact. energy: -0.250 local terms energy: -62.401082 where: bonds (distance) C4'-P energy: -11.534 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -4.842 tors. eta vs tors. theta energy: -13.492 Dist. restrs. and SS energy: 2.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.291 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.221429 Total energy: -192.363437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.363437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.819855 (E_RNA) where: Base-Base interactions energy: -121.620 where: short stacking energy: -57.226 Base-Backbone interact. energy: 0.278 local terms energy: -73.477980 where: bonds (distance) C4'-P energy: -10.467 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.285714 Total energy: -115.787823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.787823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.599973 (E_RNA) where: Base-Base interactions energy: -65.539 where: short stacking energy: -27.698 Base-Backbone interact. energy: -0.735 local terms energy: -58.326299 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -6.045 Dist. restrs. and SS energy: 8.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -148.279372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.279372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.873763 (E_RNA) where: Base-Base interactions energy: -99.724 where: short stacking energy: -43.278 Base-Backbone interact. energy: -0.069 local terms energy: -57.080423 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -9.682 Dist. restrs. and SS energy: 8.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -233.066853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.066853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.490231 (E_RNA) where: Base-Base interactions energy: -147.277 where: short stacking energy: -65.792 Base-Backbone interact. energy: 0.035 local terms energy: -86.389265 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -19.664 Dist. restrs. and SS energy: 0.423 (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: 1 ===================================== Write number: 60 Temperature: 0.964286 Total energy: -212.597574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.597574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.647386 (E_RNA) where: Base-Base interactions energy: -146.842 where: short stacking energy: -61.779 Base-Backbone interact. energy: -0.582 local terms energy: -65.223258 where: bonds (distance) C4'-P energy: -12.628 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -13.807 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.028571 Total energy: -200.450767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.530433 (E_RNA) where: Base-Base interactions energy: -134.691 where: short stacking energy: -54.070 Base-Backbone interact. energy: 0.293 local terms energy: -67.132829 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -9.524 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -10.897 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.092857 Total energy: -207.940520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.940520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.123028 (E_RNA) where: Base-Base interactions energy: -144.185 where: short stacking energy: -58.750 Base-Backbone interact. energy: -0.134 local terms energy: -63.804698 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -13.525 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -12.260 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.157143 Total energy: -188.222105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.222105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.389185 (E_RNA) where: Base-Base interactions energy: -125.369 where: short stacking energy: -55.514 Base-Backbone interact. energy: -0.059 local terms energy: -64.960571 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -8.499 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.221429 Total energy: -161.608087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.608087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.253869 (E_RNA) where: Base-Base interactions energy: -104.672 where: short stacking energy: -23.676 Base-Backbone interact. energy: -0.004 local terms energy: -61.040907 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 2.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.285714 Total energy: -141.083199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.083199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.608677 (E_RNA) where: Base-Base interactions energy: -87.610 where: short stacking energy: -37.547 Base-Backbone interact. energy: -0.776 local terms energy: -56.222850 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 3.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -88.632726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.632726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.706679 (E_RNA) where: Base-Base interactions energy: -48.959 where: short stacking energy: -18.819 Base-Backbone interact. energy: -0.111 local terms energy: -49.636503 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: 0.589 Dist. restrs. and SS energy: 10.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -241.611222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.611222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.835154 (E_RNA) where: Base-Base interactions energy: -158.994 where: short stacking energy: -68.406 Base-Backbone interact. energy: 0.661 local terms energy: -84.442060 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.964286 Total energy: -213.742964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.742964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.799181 (E_RNA) where: Base-Base interactions energy: -143.076 where: short stacking energy: -57.164 Base-Backbone interact. energy: -0.685 local terms energy: -70.038038 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -19.238 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -11.613 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: 1 ===================================== Write number: 61 Temperature: 1.028571 Total energy: -218.813353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.813353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.651840 (E_RNA) where: Base-Base interactions energy: -141.869 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.633 local terms energy: -77.150641 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -17.591 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 61 Temperature: 1.092857 Total energy: -197.130403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.130403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.974900 (E_RNA) where: Base-Base interactions energy: -128.659 where: short stacking energy: -51.227 Base-Backbone interact. energy: 1.498 local terms energy: -72.813860 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -17.027 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -13.473 Dist. restrs. and SS energy: 2.844 (S_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: 61 Temperature: 1.157143 Total energy: -213.432385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.432385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.679744 (E_RNA) where: Base-Base interactions energy: -140.613 where: short stacking energy: -53.962 Base-Backbone interact. energy: -0.391 local terms energy: -73.961695 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -17.763 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 61 Temperature: 1.221429 Total energy: -160.899678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.899678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.716997 (E_RNA) where: Base-Base interactions energy: -102.416 where: short stacking energy: -36.350 Base-Backbone interact. energy: -0.038 local terms energy: -69.094727 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -15.663 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.831 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 61 Temperature: 1.285714 Total energy: -167.775315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.775315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.531033 (E_RNA) where: Base-Base interactions energy: -99.714 where: short stacking energy: -44.019 Base-Backbone interact. energy: 0.862 local terms energy: -72.678705 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -7.905 tors. eta vs tors. theta energy: -13.645 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -105.480939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.480939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.486128 (E_RNA) where: Base-Base interactions energy: -61.021 where: short stacking energy: -18.104 Base-Backbone interact. energy: -0.169 local terms energy: -47.296182 where: bonds (distance) C4'-P energy: -12.330 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -6.495 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -220.453971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.453971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.825619 (E_RNA) where: Base-Base interactions energy: -149.260 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.221 local terms energy: -71.345091 where: bonds (distance) C4'-P energy: -10.444 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -18.631 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -12.019 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: 8 ===================================== Write number: 62 Temperature: 0.964286 Total energy: -232.077611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.077611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.505459 (E_RNA) where: Base-Base interactions energy: -149.153 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.356 local terms energy: -83.720597 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.028571 Total energy: -220.021818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.021818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131846 (E_RNA) where: Base-Base interactions energy: -145.995 where: short stacking energy: -61.130 Base-Backbone interact. energy: -0.521 local terms energy: -73.616104 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -15.433 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 62 Temperature: 1.092857 Total energy: -178.087495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.087495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.715901 (E_RNA) where: Base-Base interactions energy: -124.485 where: short stacking energy: -48.967 Base-Backbone interact. energy: -0.052 local terms energy: -56.178281 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -10.370 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.157143 Total energy: -172.432968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.432968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.986010 (E_RNA) where: Base-Base interactions energy: -117.429 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.142 local terms energy: -60.935670 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -15.428 flat angles C4'-P-C4' energy: -8.518 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -14.217 Dist. restrs. and SS energy: 4.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.221429 Total energy: -199.944824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.944824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.078398 (E_RNA) where: Base-Base interactions energy: -131.089 where: short stacking energy: -52.144 Base-Backbone interact. energy: -0.215 local terms energy: -69.216302 where: bonds (distance) C4'-P energy: -8.622 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 62 Temperature: 1.285714 Total energy: -161.037003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.037003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.905694 (E_RNA) where: Base-Base interactions energy: -113.796 where: short stacking energy: -43.058 Base-Backbone interact. energy: -0.460 local terms energy: -53.649552 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -10.338 flat angles C4'-P-C4' energy: -9.055 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -13.959 Dist. restrs. and SS energy: 6.869 (S_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: -67.132635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.132635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.307805 (E_RNA) where: Base-Base interactions energy: -31.955 where: short stacking energy: -17.005 Base-Backbone interact. energy: -0.343 local terms energy: -44.010511 where: bonds (distance) C4'-P energy: -12.251 bonds (distance) P-C4' energy: -19.972 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: 5.796 Dist. restrs. and SS energy: 9.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -225.722066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.722066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.846050 (E_RNA) where: Base-Base interactions energy: -148.977 where: short stacking energy: -62.027 Base-Backbone interact. energy: -0.926 local terms energy: -75.942858 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -12.928 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.964286 Total energy: -222.241213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.241213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.560227 (E_RNA) where: Base-Base interactions energy: -141.326 where: short stacking energy: -59.060 Base-Backbone interact. energy: -0.305 local terms energy: -82.830760 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -19.967 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 63 Temperature: 1.028571 Total energy: -226.377595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.377595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.622504 (E_RNA) where: Base-Base interactions energy: -153.172 where: short stacking energy: -62.796 Base-Backbone interact. energy: -0.553 local terms energy: -72.897422 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.092857 Total energy: -166.454907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.454907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.803563 (E_RNA) where: Base-Base interactions energy: -116.314 where: short stacking energy: -39.539 Base-Backbone interact. energy: -0.178 local terms energy: -57.310730 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -5.153 Dist. restrs. and SS energy: 7.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.157143 Total energy: -166.722123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.722123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.873912 (E_RNA) where: Base-Base interactions energy: -114.691 where: short stacking energy: -47.283 Base-Backbone interact. energy: 0.034 local terms energy: -57.217154 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -2.279 tors. eta vs tors. theta energy: -11.645 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.221429 Total energy: -195.439816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.439816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.246559 (E_RNA) where: Base-Base interactions energy: -129.986 where: short stacking energy: -51.458 Base-Backbone interact. energy: -0.207 local terms energy: -66.123107 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -14.340 Dist. restrs. and SS energy: 0.807 (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: 2 ===================================== Write number: 63 Temperature: 1.285714 Total energy: -163.715322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.715322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.407099 (E_RNA) where: Base-Base interactions energy: -105.428 where: short stacking energy: -35.087 Base-Backbone interact. energy: -0.549 local terms energy: -61.430577 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 3.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -63.057790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -63.057790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.451398 (E_RNA) where: Base-Base interactions energy: -40.557 where: short stacking energy: -15.325 Base-Backbone interact. energy: 0.173 local terms energy: -37.068014 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -7.425 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: 5.717 Dist. restrs. and SS energy: 14.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -233.272634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.272634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.355172 (E_RNA) where: Base-Base interactions energy: -152.021 where: short stacking energy: -63.095 Base-Backbone interact. energy: -0.608 local terms energy: -80.726452 where: bonds (distance) C4'-P energy: -17.778 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -15.770 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -13.762 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: 64 Temperature: 0.964286 Total energy: -220.610257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.610257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.710049 (E_RNA) where: Base-Base interactions energy: -143.672 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.389 local terms energy: -76.649095 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 64 Temperature: 1.028571 Total energy: -206.691994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.691994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.391461 (E_RNA) where: Base-Base interactions energy: -138.120 where: short stacking energy: -50.507 Base-Backbone interact. energy: -0.850 local terms energy: -68.421223 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: -13.665 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: 4 ===================================== Write number: 64 Temperature: 1.092857 Total energy: -180.034027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.034027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.325514 (E_RNA) where: Base-Base interactions energy: -120.797 where: short stacking energy: -39.497 Base-Backbone interact. energy: -0.105 local terms energy: -63.423746 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.946 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -9.558 Dist. restrs. and SS energy: 4.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.157143 Total energy: -183.457913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.457913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.610575 (E_RNA) where: Base-Base interactions energy: -126.080 where: short stacking energy: -44.852 Base-Backbone interact. energy: -0.100 local terms energy: -58.612988 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.221429 Total energy: -149.324780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.324780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.373811 (E_RNA) where: Base-Base interactions energy: -114.915 where: short stacking energy: -36.467 Base-Backbone interact. energy: 0.961 local terms energy: -37.420160 where: bonds (distance) C4'-P energy: -10.739 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -10.637 flat angles P-C4'-P energy: -5.286 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.285714 Total energy: -147.080846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.080846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.571062 (E_RNA) where: Base-Base interactions energy: -102.061 where: short stacking energy: -40.664 Base-Backbone interact. energy: 0.511 local terms energy: -51.137339 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -3.915 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -9.259 Dist. restrs. and SS energy: 4.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -73.426530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.426530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.673116 (E_RNA) where: Base-Base interactions energy: -33.997 where: short stacking energy: -9.308 Base-Backbone interact. energy: 0.384 local terms energy: -49.059153 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -9.405 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 9.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -227.003012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.003012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.154824 (E_RNA) where: Base-Base interactions energy: -145.152 where: short stacking energy: -56.015 Base-Backbone interact. energy: -1.005 local terms energy: -80.998203 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -13.034 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 65 Temperature: 0.964286 Total energy: -222.291324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.291324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.775332 (E_RNA) where: Base-Base interactions energy: -145.009 where: short stacking energy: -56.700 Base-Backbone interact. energy: -0.411 local terms energy: -77.355636 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.028571 Total energy: -228.836532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.836532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.017223 (E_RNA) where: Base-Base interactions energy: -147.927 where: short stacking energy: -62.268 Base-Backbone interact. energy: -0.514 local terms energy: -82.083178 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -14.078 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 65 Temperature: 1.092857 Total energy: -188.193935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.193935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643590 (E_RNA) where: Base-Base interactions energy: -124.489 where: short stacking energy: -55.471 Base-Backbone interact. energy: 0.311 local terms energy: -67.465947 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -11.811 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.157143 Total energy: -187.049381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.049381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.220358 (E_RNA) where: Base-Base interactions energy: -127.310 where: short stacking energy: -49.433 Base-Backbone interact. energy: -0.012 local terms energy: -64.105036 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -14.232 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.207 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.221429 Total energy: -141.907490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.907490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.354807 (E_RNA) where: Base-Base interactions energy: -92.753 where: short stacking energy: -36.227 Base-Backbone interact. energy: 0.036 local terms energy: -51.637086 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -12.600 flat angles P-C4'-P energy: -6.953 tors. eta vs tors. theta energy: -7.066 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.285714 Total energy: -178.935712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.935712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.387080 (E_RNA) where: Base-Base interactions energy: -113.081 where: short stacking energy: -40.078 Base-Backbone interact. energy: -0.280 local terms energy: -68.026206 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -12.505 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -11.905 Dist. restrs. and SS energy: 2.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -83.616096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.616096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.695376 (E_RNA) where: Base-Base interactions energy: -38.203 where: short stacking energy: -11.638 Base-Backbone interact. energy: -0.548 local terms energy: -53.944440 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -6.575 tors. eta vs tors. theta energy: 1.513 Dist. restrs. and SS energy: 9.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -221.791194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.791194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.261692 (E_RNA) where: Base-Base interactions energy: -144.161 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.188 local terms energy: -77.912366 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -16.867 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.964286 Total energy: -226.836334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.836334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.908906 (E_RNA) where: Base-Base interactions energy: -147.263 where: short stacking energy: -65.987 Base-Backbone interact. energy: -1.320 local terms energy: -78.402621 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -15.201 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.028571 Total energy: -228.568829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.568829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.091518 (E_RNA) where: Base-Base interactions energy: -148.787 where: short stacking energy: -65.713 Base-Backbone interact. energy: -0.377 local terms energy: -79.928242 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -8.335 tors. eta vs tors. theta energy: -18.047 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: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.092857 Total energy: -183.044744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.044744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.372932 (E_RNA) where: Base-Base interactions energy: -122.241 where: short stacking energy: -48.348 Base-Backbone interact. energy: -0.096 local terms energy: -65.222544 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -10.592 Dist. restrs. and SS energy: 4.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.157143 Total energy: -200.067811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.067811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.133207 (E_RNA) where: Base-Base interactions energy: -139.041 where: short stacking energy: -46.737 Base-Backbone interact. energy: -0.326 local terms energy: -60.766727 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -18.063 flat angles C4'-P-C4' energy: -10.459 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -12.484 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.221429 Total energy: -161.665146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.665146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.964032 (E_RNA) where: Base-Base interactions energy: -114.272 where: short stacking energy: -44.524 Base-Backbone interact. energy: -0.086 local terms energy: -49.606887 where: bonds (distance) C4'-P energy: -9.633 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -9.380 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -6.627 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.285714 Total energy: -163.641423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.641423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.272963 (E_RNA) where: Base-Base interactions energy: -108.748 where: short stacking energy: -38.422 Base-Backbone interact. energy: 0.269 local terms energy: -58.437820 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -9.820 flat angles P-C4'-P energy: -8.757 tors. eta vs tors. theta energy: -9.524 Dist. restrs. and SS energy: 2.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -76.896065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.896065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.403245 (E_RNA) where: Base-Base interactions energy: -36.903 where: short stacking energy: -10.458 Base-Backbone interact. energy: -0.241 local terms energy: -49.259333 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -11.609 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: 0.613 Dist. restrs. and SS energy: 9.507 (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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -234.708393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.708393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.743158 (E_RNA) where: Base-Base interactions energy: -149.175 where: short stacking energy: -64.695 Base-Backbone interact. energy: -0.542 local terms energy: -85.027137 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -17.458 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.964286 Total energy: -228.519886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.519886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.296398 (E_RNA) where: Base-Base interactions energy: -157.156 where: short stacking energy: -70.041 Base-Backbone interact. energy: -0.666 local terms energy: -72.385957 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -12.131 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -18.536 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.028571 Total energy: -217.284286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.284286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.221231 (E_RNA) where: Base-Base interactions energy: -148.827 where: short stacking energy: -65.199 Base-Backbone interact. energy: -0.739 local terms energy: -68.654988 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -13.837 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.092857 Total energy: -196.937200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.937200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.083682 (E_RNA) where: Base-Base interactions energy: -127.152 where: short stacking energy: -51.163 Base-Backbone interact. energy: -0.146 local terms energy: -69.785138 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -11.202 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.157143 Total energy: -171.476572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.476572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.814946 (E_RNA) where: Base-Base interactions energy: -116.601 where: short stacking energy: -44.625 Base-Backbone interact. energy: 4.898 local terms energy: -64.394533 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -6.409 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -10.974 Dist. restrs. and SS energy: 4.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.221429 Total energy: -177.030781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.030781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.610886 (E_RNA) where: Base-Base interactions energy: -120.141 where: short stacking energy: -44.115 Base-Backbone interact. energy: -0.124 local terms energy: -59.807882 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -13.636 flat angles P-C4'-P energy: 0.811 tors. eta vs tors. theta energy: -14.881 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.285714 Total energy: -153.524746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.524746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.838432 (E_RNA) where: Base-Base interactions energy: -100.322 where: short stacking energy: -35.258 Base-Backbone interact. energy: -0.169 local terms energy: -55.347229 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -11.044 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -2.841 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -87.389163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.389163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.663801 (E_RNA) where: Base-Base interactions energy: -56.215 where: short stacking energy: -23.572 Base-Backbone interact. energy: -0.106 local terms energy: -40.342286 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -6.793 flat angles P-C4'-P energy: -5.373 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 9.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -234.606719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.606719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.701915 (E_RNA) where: Base-Base interactions energy: -152.706 where: short stacking energy: -61.209 Base-Backbone interact. energy: -0.470 local terms energy: -81.525576 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.964286 Total energy: -233.660227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.660227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.371230 (E_RNA) where: Base-Base interactions energy: -153.344 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.706 local terms energy: -80.320794 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.028571 Total energy: -199.584945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.584945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.337092 (E_RNA) where: Base-Base interactions energy: -126.819 where: short stacking energy: -49.092 Base-Backbone interact. energy: -0.276 local terms energy: -73.373503 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -14.969 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 68 Temperature: 1.092857 Total energy: -212.458807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.458807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.100913 (E_RNA) where: Base-Base interactions energy: -148.399 where: short stacking energy: -65.147 Base-Backbone interact. energy: -1.164 local terms energy: -63.538054 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -12.885 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -11.315 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.157143 Total energy: -160.872604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.872604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.647206 (E_RNA) where: Base-Base interactions energy: -109.620 where: short stacking energy: -31.027 Base-Backbone interact. energy: -0.252 local terms energy: -52.853793 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -10.650 flat angles P-C4'-P energy: -1.356 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.221429 Total energy: -167.613358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.613358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.573166 (E_RNA) where: Base-Base interactions energy: -109.603 where: short stacking energy: -41.144 Base-Backbone interact. energy: -0.049 local terms energy: -64.700670 where: bonds (distance) C4'-P energy: -13.318 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -12.153 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.285714 Total energy: -144.570126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.570126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.346661 (E_RNA) where: Base-Base interactions energy: -95.314 where: short stacking energy: -29.679 Base-Backbone interact. energy: 0.884 local terms energy: -56.916575 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -12.135 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: -10.610 Dist. restrs. and SS energy: 6.777 (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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -91.752572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.752572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.690544 (E_RNA) where: Base-Base interactions energy: -48.719 where: short stacking energy: -35.804 Base-Backbone interact. energy: -0.679 local terms energy: -58.532700 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 15.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -233.587131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.587131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.693924 (E_RNA) where: Base-Base interactions energy: -148.161 where: short stacking energy: -65.104 Base-Backbone interact. energy: -0.812 local terms energy: -84.721177 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -19.154 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: 69 Temperature: 0.964286 Total energy: -230.513138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.513138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.911149 (E_RNA) where: Base-Base interactions energy: -152.352 where: short stacking energy: -65.144 Base-Backbone interact. energy: -0.448 local terms energy: -78.111564 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -9.866 tors. eta vs tors. theta energy: -15.949 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.028571 Total energy: -217.763791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.763791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.241931 (E_RNA) where: Base-Base interactions energy: -141.295 where: short stacking energy: -60.064 Base-Backbone interact. energy: -0.362 local terms energy: -76.585323 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -14.963 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: 4, replica: 7 ===================================== Write number: 69 Temperature: 1.092857 Total energy: -211.498722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.352275 (E_RNA) where: Base-Base interactions energy: -137.145 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.650 local terms energy: -74.862185 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.157143 Total energy: -168.456733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.456733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.698511 (E_RNA) where: Base-Base interactions energy: -115.808 where: short stacking energy: -54.189 Base-Backbone interact. energy: -0.281 local terms energy: -55.609379 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -8.931 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.221429 Total energy: -136.066293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.066293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.973425 (E_RNA) where: Base-Base interactions energy: -86.874 where: short stacking energy: -25.888 Base-Backbone interact. energy: 0.450 local terms energy: -52.549377 where: bonds (distance) C4'-P energy: -10.454 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 69 Temperature: 1.285714 Total energy: -134.531435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.531435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.395052 (E_RNA) where: Base-Base interactions energy: -81.881 where: short stacking energy: -29.253 Base-Backbone interact. energy: -0.675 local terms energy: -54.839117 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -14.220 flat angles P-C4'-P energy: -2.657 tors. eta vs tors. theta energy: -4.450 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -95.856258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.856258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.165819 (E_RNA) where: Base-Base interactions energy: -69.491 where: short stacking energy: -17.933 Base-Backbone interact. energy: -0.314 local terms energy: -38.669048 where: bonds (distance) C4'-P energy: -10.279 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -7.714 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: 2.072 Dist. restrs. and SS energy: 12.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -238.603912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.603912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.700389 (E_RNA) where: Base-Base interactions energy: -156.145 where: short stacking energy: -67.251 Base-Backbone interact. energy: -0.347 local terms energy: -82.208158 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.964286 Total energy: -216.994018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.994018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.202039 (E_RNA) where: Base-Base interactions energy: -142.133 where: short stacking energy: -55.689 Base-Backbone interact. energy: -0.784 local terms energy: -74.406960 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.208 (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: 7 ===================================== Write number: 70 Temperature: 1.028571 Total energy: -221.534791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.534791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.897625 (E_RNA) where: Base-Base interactions energy: -145.707 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.669 local terms energy: -75.522213 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -16.485 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.092857 Total energy: -210.367415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.367415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.932533 (E_RNA) where: Base-Base interactions energy: -133.074 where: short stacking energy: -47.605 Base-Backbone interact. energy: -0.605 local terms energy: -77.253921 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -11.400 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: 5, replica: 3 ===================================== Write number: 70 Temperature: 1.157143 Total energy: -164.901813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.901813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.633748 (E_RNA) where: Base-Base interactions energy: -114.209 where: short stacking energy: -48.777 Base-Backbone interact. energy: -0.098 local terms energy: -55.326734 where: bonds (distance) C4'-P energy: -7.663 bonds (distance) P-C4' energy: -12.716 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -14.025 Dist. restrs. and SS energy: 4.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.221429 Total energy: -151.739917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.739917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.809100 (E_RNA) where: Base-Base interactions energy: -95.314 where: short stacking energy: -32.103 Base-Backbone interact. energy: 2.397 local terms energy: -61.059049 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.285714 Total energy: -93.119463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.119463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.134505 (E_RNA) where: Base-Base interactions energy: -59.212 where: short stacking energy: -13.804 Base-Backbone interact. energy: -0.329 local terms energy: -39.593648 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -3.856 flat angles P-C4'-P energy: -2.972 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 6.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -123.831943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.831943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.972134 (E_RNA) where: Base-Base interactions energy: -76.421 where: short stacking energy: -31.816 Base-Backbone interact. energy: -0.477 local terms energy: -55.074421 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 8.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -236.831708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.831708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.999179 (E_RNA) where: Base-Base interactions energy: -149.666 where: short stacking energy: -61.062 Base-Backbone interact. energy: -0.398 local terms energy: -86.934252 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.964286 Total energy: -222.163935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.163935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.606864 (E_RNA) where: Base-Base interactions energy: -143.573 where: short stacking energy: -61.771 Base-Backbone interact. energy: -0.723 local terms energy: -78.310700 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -15.760 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: 71 Temperature: 1.028571 Total energy: -215.045051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.045051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.099516 (E_RNA) where: Base-Base interactions energy: -142.950 where: short stacking energy: -58.425 Base-Backbone interact. energy: -0.114 local terms energy: -72.034906 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -17.076 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.092857 Total energy: -207.716494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.716494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.589298 (E_RNA) where: Base-Base interactions energy: -128.040 where: short stacking energy: -49.228 Base-Backbone interact. energy: -0.528 local terms energy: -80.021380 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.873 (S_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: 71 Temperature: 1.157143 Total energy: -142.605795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.605795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.534604 (E_RNA) where: Base-Base interactions energy: -96.235 where: short stacking energy: -30.390 Base-Backbone interact. energy: 0.293 local terms energy: -52.592147 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -13.232 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 5.929 (S_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: 71 Temperature: 1.221429 Total energy: -148.361826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.361826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.257484 (E_RNA) where: Base-Base interactions energy: -96.617 where: short stacking energy: -40.350 Base-Backbone interact. energy: -0.328 local terms energy: -54.312659 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -9.800 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -1.872 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 2.896 (S_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: 71 Temperature: 1.285714 Total energy: -85.192137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.192137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.938561 (E_RNA) where: Base-Base interactions energy: -42.615 where: short stacking energy: -14.505 Base-Backbone interact. energy: -0.217 local terms energy: -58.106414 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 15.746 (S_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: 71 Temperature: 1.350000 Total energy: -126.366011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.366011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.153157 (E_RNA) where: Base-Base interactions energy: -82.434 where: short stacking energy: -29.631 Base-Backbone interact. energy: -0.494 local terms energy: -56.224536 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 12.787 (S_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: 72 Temperature: 0.900000 Total energy: -224.246788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.246788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.173359 (E_RNA) where: Base-Base interactions energy: -147.181 where: short stacking energy: -66.079 Base-Backbone interact. energy: 0.615 local terms energy: -78.607324 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -16.864 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -13.499 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.964286 Total energy: -214.291512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.291512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.344396 (E_RNA) where: Base-Base interactions energy: -144.838 where: short stacking energy: -57.706 Base-Backbone interact. energy: -1.037 local terms energy: -68.469204 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -15.965 flat angles C4'-P-C4' energy: -12.080 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -14.492 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: 5 ===================================== Write number: 72 Temperature: 1.028571 Total energy: -216.988969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.988969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.208554 (E_RNA) where: Base-Base interactions energy: -133.385 where: short stacking energy: -49.254 Base-Backbone interact. energy: -0.235 local terms energy: -83.588403 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 72 Temperature: 1.092857 Total energy: -202.864502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.864502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.664703 (E_RNA) where: Base-Base interactions energy: -133.656 where: short stacking energy: -51.874 Base-Backbone interact. energy: -0.206 local terms energy: -70.282950 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -13.266 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -13.980 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.157143 Total energy: -170.078535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.078535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.730170 (E_RNA) where: Base-Base interactions energy: -113.873 where: short stacking energy: -38.508 Base-Backbone interact. energy: -0.128 local terms energy: -60.728968 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 4.652 (S_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: -137.871823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.807922 (E_RNA) where: Base-Base interactions energy: -92.444 where: short stacking energy: -29.140 Base-Backbone interact. energy: 0.122 local terms energy: -49.485476 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -8.881 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -7.610 Dist. restrs. and SS energy: 3.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.285714 Total energy: -123.015956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.015956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.689516 (E_RNA) where: Base-Base interactions energy: -91.257 where: short stacking energy: -30.057 Base-Backbone interact. energy: 0.510 local terms energy: -38.196571 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -6.119 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -3.369 tors. eta vs tors. theta energy: -2.239 Dist. restrs. and SS energy: 4.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -95.516859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.516859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.813921 (E_RNA) where: Base-Base interactions energy: -58.661 where: short stacking energy: -22.344 Base-Backbone interact. energy: -0.223 local terms energy: -41.930084 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -3.780 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 5.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -228.875068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.875068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.948880 (E_RNA) where: Base-Base interactions energy: -146.683 where: short stacking energy: -58.927 Base-Backbone interact. energy: -0.606 local terms energy: -81.659412 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -15.927 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.964286 Total energy: -208.663305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.663305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.079600 (E_RNA) where: Base-Base interactions energy: -139.076 where: short stacking energy: -56.037 Base-Backbone interact. energy: -0.582 local terms energy: -70.102013 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -5.741 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.028571 Total energy: -215.303607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.303607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.732031 (E_RNA) where: Base-Base interactions energy: -136.062 where: short stacking energy: -58.319 Base-Backbone interact. energy: -0.155 local terms energy: -79.515481 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -16.118 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.092857 Total energy: -207.532930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.532930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.892199 (E_RNA) where: Base-Base interactions energy: -134.296 where: short stacking energy: -51.827 Base-Backbone interact. energy: -0.261 local terms energy: -73.335349 where: bonds (distance) C4'-P energy: -9.635 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.157143 Total energy: -157.234227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.234227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.119792 (E_RNA) where: Base-Base interactions energy: -106.066 where: short stacking energy: -45.850 Base-Backbone interact. energy: 0.078 local terms energy: -54.131728 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -7.717 Dist. restrs. and SS energy: 2.886 (S_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: 73 Temperature: 1.221429 Total energy: -133.084776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.084776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.192000 (E_RNA) where: Base-Base interactions energy: -85.517 where: short stacking energy: -28.369 Base-Backbone interact. energy: -0.280 local terms energy: -55.099416 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -10.316 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -3.095 Dist. restrs. and SS energy: 7.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 73 Temperature: 1.285714 Total energy: -147.283574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.283574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.105358 (E_RNA) where: Base-Base interactions energy: -91.569 where: short stacking energy: -28.959 Base-Backbone interact. energy: -0.529 local terms energy: -61.007812 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -7.811 Dist. restrs. and SS energy: 5.822 (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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -104.168687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.168687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.618171 (E_RNA) where: Base-Base interactions energy: -64.021 where: short stacking energy: -22.213 Base-Backbone interact. energy: -0.387 local terms energy: -44.210696 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -11.284 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: 1.476 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -221.256582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.256582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.768335 (E_RNA) where: Base-Base interactions energy: -149.528 where: short stacking energy: -62.386 Base-Backbone interact. energy: 1.585 local terms energy: -75.825282 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -14.061 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.964286 Total energy: -226.769667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.769667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.780837 (E_RNA) where: Base-Base interactions energy: -152.835 where: short stacking energy: -63.257 Base-Backbone interact. energy: -0.358 local terms energy: -73.882268 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -17.936 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.028571 Total energy: -206.193406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.193406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.559501 (E_RNA) where: Base-Base interactions energy: -136.278 where: short stacking energy: -56.799 Base-Backbone interact. energy: -0.338 local terms energy: -69.943047 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -14.552 flat angles C4'-P-C4' energy: -12.836 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -17.550 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: 1 ===================================== Write number: 74 Temperature: 1.092857 Total energy: -188.111292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.111292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.069103 (E_RNA) where: Base-Base interactions energy: -127.888 where: short stacking energy: -47.843 Base-Backbone interact. energy: -0.336 local terms energy: -62.845982 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -12.449 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.157143 Total energy: -149.182144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.182144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.692923 (E_RNA) where: Base-Base interactions energy: -97.489 where: short stacking energy: -24.185 Base-Backbone interact. energy: 0.347 local terms energy: -55.700691 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 3.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.221429 Total energy: -167.224342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.224342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.850768 (E_RNA) where: Base-Base interactions energy: -112.617 where: short stacking energy: -33.925 Base-Backbone interact. energy: -0.401 local terms energy: -57.833199 where: bonds (distance) C4'-P energy: -14.128 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -2.077 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 3.626 (S_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: 74 Temperature: 1.285714 Total energy: -153.573320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.573320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.274840 (E_RNA) where: Base-Base interactions energy: -103.638 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.268 local terms energy: -56.369257 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -14.155 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -4.095 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 6.702 (S_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: 74 Temperature: 1.350000 Total energy: -68.635336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.635336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.282808 (E_RNA) where: Base-Base interactions energy: -31.286 where: short stacking energy: -16.205 Base-Backbone interact. energy: 0.844 local terms energy: -51.840625 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: 0.205 Dist. restrs. and SS energy: 13.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -214.039267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.039267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.725360 (E_RNA) where: Base-Base interactions energy: -138.049 where: short stacking energy: -56.866 Base-Backbone interact. energy: -0.693 local terms energy: -76.002107 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.686 (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: 5 ===================================== Write number: 75 Temperature: 0.964286 Total energy: -215.576494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.576494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.025806 (E_RNA) where: Base-Base interactions energy: -140.672 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.248 local terms energy: -75.410900 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.028571 Total energy: -213.112950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.112950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.002942 (E_RNA) where: Base-Base interactions energy: -139.261 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.343 local terms energy: -74.399063 where: bonds (distance) C4'-P energy: -14.446 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -14.611 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: 1 ===================================== Write number: 75 Temperature: 1.092857 Total energy: -189.844992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.844992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.458825 (E_RNA) where: Base-Base interactions energy: -118.133 where: short stacking energy: -42.873 Base-Backbone interact. energy: -0.280 local terms energy: -72.845621 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.157143 Total energy: -158.351930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.351930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.996828 (E_RNA) where: Base-Base interactions energy: -108.418 where: short stacking energy: -35.517 Base-Backbone interact. energy: -0.326 local terms energy: -52.252706 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: 2.043 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.221429 Total energy: -170.254467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.254467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.893872 (E_RNA) where: Base-Base interactions energy: -120.330 where: short stacking energy: -39.986 Base-Backbone interact. energy: 1.515 local terms energy: -54.078647 where: bonds (distance) C4'-P energy: -7.728 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -9.522 Dist. restrs. and SS energy: 2.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.285714 Total energy: -116.232657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.232657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.818675 (E_RNA) where: Base-Base interactions energy: -68.900 where: short stacking energy: -27.905 Base-Backbone interact. energy: -0.596 local terms energy: -55.322681 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -7.018 flat angles P-C4'-P energy: -6.692 tors. eta vs tors. theta energy: -9.345 Dist. restrs. and SS energy: 8.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -74.652451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.652451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.388531 (E_RNA) where: Base-Base interactions energy: -27.365 where: short stacking energy: -16.557 Base-Backbone interact. energy: -0.242 local terms energy: -61.378086 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: 0.387 Dist. restrs. and SS energy: 13.736 (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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -218.187188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.187188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.227600 (E_RNA) where: Base-Base interactions energy: -145.975 where: short stacking energy: -56.780 Base-Backbone interact. energy: -0.565 local terms energy: -72.955436 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.964286 Total energy: -219.988058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.988058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.827575 (E_RNA) where: Base-Base interactions energy: -149.493 where: short stacking energy: -60.539 Base-Backbone interact. energy: -0.520 local terms energy: -70.814974 where: bonds (distance) C4'-P energy: -16.934 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -11.211 Dist. restrs. and SS energy: 0.840 (S_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: 76 Temperature: 1.028571 Total energy: -212.480702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.480702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.580309 (E_RNA) where: Base-Base interactions energy: -135.756 where: short stacking energy: -49.691 Base-Backbone interact. energy: -0.480 local terms energy: -76.946723 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.092857 Total energy: -205.109610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.109610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.520275 (E_RNA) where: Base-Base interactions energy: -135.830 where: short stacking energy: -58.347 Base-Backbone interact. energy: -0.332 local terms energy: -69.358393 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.048 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -11.232 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: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.157143 Total energy: -178.402196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.402196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.604513 (E_RNA) where: Base-Base interactions energy: -114.703 where: short stacking energy: -45.077 Base-Backbone interact. energy: -0.328 local terms energy: -67.572915 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -7.042 tors. eta vs tors. theta energy: -5.299 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.221429 Total energy: -133.640183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.640183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.335012 (E_RNA) where: Base-Base interactions energy: -103.694 where: short stacking energy: -35.700 Base-Backbone interact. energy: -0.531 local terms energy: -33.110223 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -3.203 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: 1.271 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.285714 Total energy: -119.416829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.416829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.972278 (E_RNA) where: Base-Base interactions energy: -66.747 where: short stacking energy: -16.953 Base-Backbone interact. energy: -0.580 local terms energy: -59.645262 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -10.093 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 7.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -91.154482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.154482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.916155 (E_RNA) where: Base-Base interactions energy: -66.191 where: short stacking energy: -29.214 Base-Backbone interact. energy: -0.454 local terms energy: -41.026778 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -2.809 Dist. restrs. and SS energy: 15.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -222.870649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.870649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.634387 (E_RNA) where: Base-Base interactions energy: -142.053 where: short stacking energy: -61.986 Base-Backbone interact. energy: -0.044 local terms energy: -81.537037 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 77 Temperature: 0.964286 Total energy: -209.781214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.781214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.806042 (E_RNA) where: Base-Base interactions energy: -136.764 where: short stacking energy: -55.959 Base-Backbone interact. energy: -0.239 local terms energy: -74.622888 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -12.174 Dist. restrs. and SS energy: 1.025 (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: 7 ===================================== Write number: 77 Temperature: 1.028571 Total energy: -201.886905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.886905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.029714 (E_RNA) where: Base-Base interactions energy: -135.972 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.278 local terms energy: -65.780069 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.092857 Total energy: -170.944690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.720968 (E_RNA) where: Base-Base interactions energy: -109.228 where: short stacking energy: -39.059 Base-Backbone interact. energy: -0.541 local terms energy: -66.952216 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -9.402 tors. eta vs tors. theta energy: -9.787 Dist. restrs. and SS energy: 5.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.157143 Total energy: -195.147119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.147119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.576806 (E_RNA) where: Base-Base interactions energy: -129.180 where: short stacking energy: -51.076 Base-Backbone interact. energy: -0.258 local terms energy: -67.138705 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -7.919 tors. eta vs tors. theta energy: -12.048 Dist. restrs. and SS energy: 1.430 (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: 2 ===================================== Write number: 77 Temperature: 1.221429 Total energy: -127.745884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.745884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.465393 (E_RNA) where: Base-Base interactions energy: -81.799 where: short stacking energy: -21.529 Base-Backbone interact. energy: -0.744 local terms energy: -51.921649 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -5.739 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.285714 Total energy: -140.663670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.663670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.219254 (E_RNA) where: Base-Base interactions energy: -90.977 where: short stacking energy: -38.298 Base-Backbone interact. energy: 2.970 local terms energy: -57.437669 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -9.664 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -6.555 Dist. restrs. and SS energy: 4.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -95.490496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.490496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.976067 (E_RNA) where: Base-Base interactions energy: -55.942 where: short stacking energy: -23.938 Base-Backbone interact. energy: 0.134 local terms energy: -51.528678 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: 0.534 Dist. restrs. and SS energy: 11.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -233.370450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.370450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.566270 (E_RNA) where: Base-Base interactions energy: -149.338 where: short stacking energy: -60.496 Base-Backbone interact. energy: -0.217 local terms energy: -84.011191 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.964286 Total energy: -204.824844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.824844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.988278 (E_RNA) where: Base-Base interactions energy: -134.256 where: short stacking energy: -51.525 Base-Backbone interact. energy: -0.292 local terms energy: -70.440401 where: bonds (distance) C4'-P energy: -13.932 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -14.133 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.028571 Total energy: -211.827741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.827741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.972882 (E_RNA) where: Base-Base interactions energy: -138.920 where: short stacking energy: -53.543 Base-Backbone interact. energy: -0.556 local terms energy: -72.497015 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -16.012 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: 3 ===================================== Write number: 78 Temperature: 1.092857 Total energy: -183.983718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.983718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.919877 (E_RNA) where: Base-Base interactions energy: -121.342 where: short stacking energy: -46.180 Base-Backbone interact. energy: 2.307 local terms energy: -69.884884 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -11.724 Dist. restrs. and SS energy: 4.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.157143 Total energy: -194.263288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.263288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.020955 (E_RNA) where: Base-Base interactions energy: -128.461 where: short stacking energy: -44.095 Base-Backbone interact. energy: -0.569 local terms energy: -65.990619 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -8.507 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -15.370 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: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.221429 Total energy: -134.738000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.738000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.067172 (E_RNA) where: Base-Base interactions energy: -83.683 where: short stacking energy: -31.665 Base-Backbone interact. energy: 1.774 local terms energy: -58.157298 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -16.977 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -5.496 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.285714 Total energy: -121.920006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.920006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.276732 (E_RNA) where: Base-Base interactions energy: -80.748 where: short stacking energy: -27.263 Base-Backbone interact. energy: -1.420 local terms energy: -45.391893 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 4.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -83.325339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.325339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.898520 (E_RNA) where: Base-Base interactions energy: -54.670 where: short stacking energy: -20.881 Base-Backbone interact. energy: -0.273 local terms energy: -43.955440 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -7.301 flat angles P-C4'-P energy: -5.162 tors. eta vs tors. theta energy: -1.767 Dist. restrs. and SS energy: 15.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -224.427112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.427112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.644424 (E_RNA) where: Base-Base interactions energy: -142.563 where: short stacking energy: -60.603 Base-Backbone interact. energy: -0.195 local terms energy: -81.886129 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -15.524 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.964286 Total energy: -218.112384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.112384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.483950 (E_RNA) where: Base-Base interactions energy: -143.053 where: short stacking energy: -56.715 Base-Backbone interact. energy: -0.689 local terms energy: -75.742071 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 79 Temperature: 1.028571 Total energy: -207.423736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.172699 (E_RNA) where: Base-Base interactions energy: -139.891 where: short stacking energy: -63.481 Base-Backbone interact. energy: -0.259 local terms energy: -68.023085 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -11.868 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.092857 Total energy: -199.781311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.781311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.804971 (E_RNA) where: Base-Base interactions energy: -131.788 where: short stacking energy: -50.115 Base-Backbone interact. energy: -0.193 local terms energy: -67.890509 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -16.709 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -9.505 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.157143 Total energy: -170.363740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.363740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.904100 (E_RNA) where: Base-Base interactions energy: -109.077 where: short stacking energy: -34.713 Base-Backbone interact. energy: -0.217 local terms energy: -65.609993 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -17.712 flat angles C4'-P-C4' energy: -9.333 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -8.380 Dist. restrs. and SS energy: 4.540 (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: 2 ===================================== Write number: 79 Temperature: 1.221429 Total energy: -148.164621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.164621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.672325 (E_RNA) where: Base-Base interactions energy: -104.035 where: short stacking energy: -37.782 Base-Backbone interact. energy: 1.228 local terms energy: -49.617533 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -12.547 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 3.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.285714 Total energy: -115.020702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.020702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.251544 (E_RNA) where: Base-Base interactions energy: -75.559 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.738 local terms energy: -47.954480 where: bonds (distance) C4'-P energy: -4.081 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 9.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -86.924609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.924609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.233688 (E_RNA) where: Base-Base interactions energy: -53.446 where: short stacking energy: -23.413 Base-Backbone interact. energy: -1.233 local terms energy: -47.920189 where: bonds (distance) C4'-P energy: -10.754 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -1.453 Dist. restrs. and SS energy: 15.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -226.611376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.611376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.038368 (E_RNA) where: Base-Base interactions energy: -147.214 where: short stacking energy: -63.917 Base-Backbone interact. energy: -0.645 local terms energy: -79.179425 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -18.275 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 80 Temperature: 0.964286 Total energy: -233.175893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.175893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.229375 (E_RNA) where: Base-Base interactions energy: -156.561 where: short stacking energy: -67.562 Base-Backbone interact. energy: -0.294 local terms energy: -76.374127 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -14.123 flat angles C4'-P-C4' energy: -18.627 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -15.303 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: 8 ===================================== Write number: 80 Temperature: 1.028571 Total energy: -210.150701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.150701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.369906 (E_RNA) where: Base-Base interactions energy: -140.817 where: short stacking energy: -55.078 Base-Backbone interact. energy: -0.506 local terms energy: -69.047020 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -13.110 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 80 Temperature: 1.092857 Total energy: -186.349142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.349142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.592296 (E_RNA) where: Base-Base interactions energy: -120.326 where: short stacking energy: -52.291 Base-Backbone interact. energy: 0.320 local terms energy: -69.453974 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -11.946 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.868 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.157143 Total energy: -164.788912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.788912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.267316 (E_RNA) where: Base-Base interactions energy: -105.097 where: short stacking energy: -48.962 Base-Backbone interact. energy: -0.192 local terms energy: -64.978931 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 5.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.221429 Total energy: -152.753301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.753301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.348190 (E_RNA) where: Base-Base interactions energy: -90.416 where: short stacking energy: -34.543 Base-Backbone interact. energy: -0.501 local terms energy: -65.012358 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -8.837 Dist. restrs. and SS energy: 2.595 (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: 4 ===================================== Write number: 80 Temperature: 1.285714 Total energy: -114.165439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.165439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.456196 (E_RNA) where: Base-Base interactions energy: -71.104 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.163 local terms energy: -52.189480 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.741 flat angles C4'-P-C4' energy: -11.067 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -0.661 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -76.094426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.094426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.298369 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -19.706 Base-Backbone interact. energy: 0.047 local terms energy: -47.473077 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -10.407 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -0.362 Dist. restrs. and SS energy: 16.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -222.454766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.454766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.476372 (E_RNA) where: Base-Base interactions energy: -142.511 where: short stacking energy: -62.072 Base-Backbone interact. energy: -0.393 local terms energy: -79.572306 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -14.351 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.964286 Total energy: -205.917974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.917974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.863727 (E_RNA) where: Base-Base interactions energy: -130.952 where: short stacking energy: -50.633 Base-Backbone interact. energy: -0.112 local terms energy: -76.800381 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 1.946 (S_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: 81 Temperature: 1.028571 Total energy: -223.327053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.327053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.469920 (E_RNA) where: Base-Base interactions energy: -147.078 where: short stacking energy: -61.064 Base-Backbone interact. energy: -0.364 local terms energy: -76.725119 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.143 (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: 3 ===================================== Write number: 81 Temperature: 1.092857 Total energy: -184.385961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.385961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.463646 (E_RNA) where: Base-Base interactions energy: -124.846 where: short stacking energy: -48.177 Base-Backbone interact. energy: -0.106 local terms energy: -61.511732 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -12.399 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -8.389 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.157143 Total energy: -158.305884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.305884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.673671 (E_RNA) where: Base-Base interactions energy: -114.820 where: short stacking energy: -39.633 Base-Backbone interact. energy: -0.260 local terms energy: -45.232281 where: bonds (distance) C4'-P energy: -10.402 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -11.761 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.221429 Total energy: -157.176016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.176016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.576671 (E_RNA) where: Base-Base interactions energy: -116.422 where: short stacking energy: -29.987 Base-Backbone interact. energy: -0.745 local terms energy: -45.409919 where: bonds (distance) C4'-P energy: -4.332 bonds (distance) P-C4' energy: -12.603 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.135 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 5.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.285714 Total energy: -138.047547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.047547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.545645 (E_RNA) where: Base-Base interactions energy: -78.289 where: short stacking energy: -33.385 Base-Backbone interact. energy: 0.679 local terms energy: -67.934804 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -7.719 Dist. restrs. and SS energy: 7.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -88.621101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.621101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.637154 (E_RNA) where: Base-Base interactions energy: -44.927 where: short stacking energy: -20.283 Base-Backbone interact. energy: -0.697 local terms energy: -52.142911 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -9.276 flat angles P-C4'-P energy: -7.333 tors. eta vs tors. theta energy: -0.250 Dist. restrs. and SS energy: 9.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -210.087001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.087001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.629807 (E_RNA) where: Base-Base interactions energy: -136.917 where: short stacking energy: -55.831 Base-Backbone interact. energy: -0.374 local terms energy: -74.192581 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -8.848 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.543 (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: 7 ===================================== Write number: 82 Temperature: 0.964286 Total energy: -226.983860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.983860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.196286 (E_RNA) where: Base-Base interactions energy: -154.250 where: short stacking energy: -68.985 Base-Backbone interact. energy: 0.824 local terms energy: -73.770457 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.028571 Total energy: -228.807297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.807297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.328342 (E_RNA) where: Base-Base interactions energy: -146.641 where: short stacking energy: -58.119 Base-Backbone interact. energy: 2.251 local terms energy: -84.938624 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -11.780 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 82 Temperature: 1.092857 Total energy: -172.606949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.606949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.628566 (E_RNA) where: Base-Base interactions energy: -113.034 where: short stacking energy: -50.917 Base-Backbone interact. energy: -0.067 local terms energy: -62.527617 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -13.428 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -13.602 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: 5, replica: 2 ===================================== Write number: 82 Temperature: 1.157143 Total energy: -154.940406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.940406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.255839 (E_RNA) where: Base-Base interactions energy: -106.761 where: short stacking energy: -35.355 Base-Backbone interact. energy: -0.377 local terms energy: -52.118144 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 4.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.221429 Total energy: -180.080553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.080553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.163101 (E_RNA) where: Base-Base interactions energy: -113.334 where: short stacking energy: -52.139 Base-Backbone interact. energy: 0.788 local terms energy: -70.621787 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -11.874 Dist. restrs. and SS energy: 3.083 (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: 4 ===================================== Write number: 82 Temperature: 1.285714 Total energy: -127.006159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.006159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.466399 (E_RNA) where: Base-Base interactions energy: -88.750 where: short stacking energy: -31.792 Base-Backbone interact. energy: 0.608 local terms energy: -45.324390 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -11.316 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -4.009 tors. eta vs tors. theta energy: -3.003 Dist. restrs. and SS energy: 6.460 (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: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -117.285120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.285120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.317059 (E_RNA) where: Base-Base interactions energy: -76.347 where: short stacking energy: -32.759 Base-Backbone interact. energy: -0.556 local terms energy: -47.413695 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -5.626 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -2.984 Dist. restrs. and SS energy: 7.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -217.705535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.705535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.734781 (E_RNA) where: Base-Base interactions energy: -138.409 where: short stacking energy: -49.506 Base-Backbone interact. energy: -0.484 local terms energy: -78.841608 where: bonds (distance) C4'-P energy: -18.587 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -13.030 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.964286 Total energy: -244.785572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.785572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.886889 (E_RNA) where: Base-Base interactions energy: -164.794 where: short stacking energy: -72.597 Base-Backbone interact. energy: -0.616 local terms energy: -79.476918 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.958 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -21.426 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: 7 ===================================== Write number: 83 Temperature: 1.028571 Total energy: -222.281870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.281870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.726836 (E_RNA) where: Base-Base interactions energy: -144.424 where: short stacking energy: -58.470 Base-Backbone interact. energy: -0.403 local terms energy: -77.942925 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -18.245 flat angles C4'-P-C4' energy: -15.399 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.092857 Total energy: -172.166625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.166625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.214522 (E_RNA) where: Base-Base interactions energy: -109.898 where: short stacking energy: -39.146 Base-Backbone interact. energy: -0.430 local terms energy: -62.885885 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 83 Temperature: 1.157143 Total energy: -174.774118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.774118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.578284 (E_RNA) where: Base-Base interactions energy: -123.619 where: short stacking energy: -45.212 Base-Backbone interact. energy: 1.658 local terms energy: -56.616772 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -13.638 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -7.675 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: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.221429 Total energy: -188.743100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.743100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.980282 (E_RNA) where: Base-Base interactions energy: -130.954 where: short stacking energy: -48.461 Base-Backbone interact. energy: -0.609 local terms energy: -58.641209 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -15.369 flat angles C4'-P-C4' energy: -6.304 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.224 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 83 Temperature: 1.285714 Total energy: -102.143438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.143438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.795608 (E_RNA) where: Base-Base interactions energy: -65.367 where: short stacking energy: -19.217 Base-Backbone interact. energy: -0.343 local terms energy: -49.085389 where: bonds (distance) C4'-P energy: -9.330 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -13.113 flat angles P-C4'-P energy: -6.656 tors. eta vs tors. theta energy: -0.877 Dist. restrs. and SS energy: 12.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -105.444900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.444900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.749193 (E_RNA) where: Base-Base interactions energy: -56.326 where: short stacking energy: -18.843 Base-Backbone interact. energy: -0.469 local terms energy: -55.954297 where: bonds (distance) C4'-P energy: -12.515 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -10.595 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 7.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -233.293685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.293685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.593805 (E_RNA) where: Base-Base interactions energy: -153.749 where: short stacking energy: -66.197 Base-Backbone interact. energy: -0.437 local terms energy: -79.407272 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -18.372 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 84 Temperature: 0.964286 Total energy: -202.412604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.412604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.696570 (E_RNA) where: Base-Base interactions energy: -141.670 where: short stacking energy: -49.976 Base-Backbone interact. energy: 1.986 local terms energy: -63.012996 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -11.001 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 84 Temperature: 1.028571 Total energy: -173.780514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.780514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.843705 (E_RNA) where: Base-Base interactions energy: -115.148 where: short stacking energy: -36.134 Base-Backbone interact. energy: -0.534 local terms energy: -61.812694 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 3.063 (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: 84 Temperature: 1.092857 Total energy: -187.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.441406 (E_RNA) where: Base-Base interactions energy: -128.890 where: short stacking energy: -55.360 Base-Backbone interact. energy: -0.008 local terms energy: -59.641986 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -12.528 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.099 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.157143 Total energy: -172.844383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.844383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.687506 (E_RNA) where: Base-Base interactions energy: -114.286 where: short stacking energy: -44.019 Base-Backbone interact. energy: -0.040 local terms energy: -59.361333 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -8.687 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -10.839 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.221429 Total energy: -167.143917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.143917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.794264 (E_RNA) where: Base-Base interactions energy: -109.356 where: short stacking energy: -39.779 Base-Backbone interact. energy: -0.226 local terms energy: -63.211586 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 5.650 (S_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: -96.835208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.835208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.070674 (E_RNA) where: Base-Base interactions energy: -55.837 where: short stacking energy: -24.573 Base-Backbone interact. energy: -0.470 local terms energy: -51.763423 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -9.540 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 11.235 (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: 84 Temperature: 1.350000 Total energy: -93.219875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.219875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.528454 (E_RNA) where: Base-Base interactions energy: -51.953 where: short stacking energy: -20.969 Base-Backbone interact. energy: -0.468 local terms energy: -46.107255 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -9.602 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: 4.444 Dist. restrs. and SS energy: 5.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -235.236009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.236009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.503201 (E_RNA) where: Base-Base interactions energy: -156.642 where: short stacking energy: -65.571 Base-Backbone interact. energy: -0.411 local terms energy: -78.450352 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -19.535 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.964286 Total energy: -206.108596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.108596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.357444 (E_RNA) where: Base-Base interactions energy: -134.608 where: short stacking energy: -47.849 Base-Backbone interact. energy: -0.706 local terms energy: -71.081040 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -10.206 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 85 Temperature: 1.028571 Total energy: -166.916850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.916850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.769059 (E_RNA) where: Base-Base interactions energy: -114.915 where: short stacking energy: -35.945 Base-Backbone interact. energy: -0.548 local terms energy: -55.199810 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 85 Temperature: 1.092857 Total energy: -209.624905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.624905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.040860 (E_RNA) where: Base-Base interactions energy: -136.781 where: short stacking energy: -55.241 Base-Backbone interact. energy: -0.547 local terms energy: -72.730799 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -17.811 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -13.680 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.157143 Total energy: -191.542640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.542640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.478373 (E_RNA) where: Base-Base interactions energy: -123.679 where: short stacking energy: -58.252 Base-Backbone interact. energy: -0.310 local terms energy: -69.489860 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -15.891 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 85 Temperature: 1.221429 Total energy: -136.110532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.110532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.869054 (E_RNA) where: Base-Base interactions energy: -80.758 where: short stacking energy: -15.515 Base-Backbone interact. energy: -0.556 local terms energy: -61.694607 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 6.759 (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: 3 ===================================== Write number: 85 Temperature: 1.285714 Total energy: -162.611118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.611118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.183690 (E_RNA) where: Base-Base interactions energy: -115.260 where: short stacking energy: -51.835 Base-Backbone interact. energy: -0.199 local terms energy: -55.724806 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -4.619 tors. eta vs tors. theta energy: -9.792 Dist. restrs. and SS energy: 8.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -109.738470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.738470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.054503 (E_RNA) where: Base-Base interactions energy: -67.724 where: short stacking energy: -20.577 Base-Backbone interact. energy: 0.020 local terms energy: -51.350035 where: bonds (distance) C4'-P energy: -7.518 bonds (distance) P-C4' energy: -11.772 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 9.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -244.432203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.432203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.651743 (E_RNA) where: Base-Base interactions energy: -160.485 where: short stacking energy: -68.041 Base-Backbone interact. energy: -0.490 local terms energy: -83.676031 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -18.639 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -18.264 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: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.964286 Total energy: -200.876306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.876306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.008836 (E_RNA) where: Base-Base interactions energy: -126.711 where: short stacking energy: -43.347 Base-Backbone interact. energy: -0.150 local terms energy: -74.147637 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -18.975 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -9.215 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.028571 Total energy: -214.541368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.541368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.938404 (E_RNA) where: Base-Base interactions energy: -140.455 where: short stacking energy: -60.747 Base-Backbone interact. energy: 0.037 local terms energy: -74.519911 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 86 Temperature: 1.092857 Total energy: -165.281315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.281315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.159111 (E_RNA) where: Base-Base interactions energy: -109.869 where: short stacking energy: -38.996 Base-Backbone interact. energy: -0.385 local terms energy: -63.622373 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -6.615 Dist. restrs. and SS energy: 5.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.157143 Total energy: -188.078996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.078996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.672028 (E_RNA) where: Base-Base interactions energy: -121.732 where: short stacking energy: -45.255 Base-Backbone interact. energy: -0.408 local terms energy: -66.531701 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -10.059 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: 6 ===================================== Write number: 86 Temperature: 1.221429 Total energy: -129.580898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.580898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.785766 (E_RNA) where: Base-Base interactions energy: -89.566 where: short stacking energy: -28.837 Base-Backbone interact. energy: 0.027 local terms energy: -49.246477 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -13.069 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 9.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 86 Temperature: 1.285714 Total energy: -110.677622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.677622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.007990 (E_RNA) where: Base-Base interactions energy: -61.786 where: short stacking energy: -20.954 Base-Backbone interact. energy: -0.220 local terms energy: -54.001509 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -9.445 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -1.193 Dist. restrs. and SS energy: 5.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -118.618730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.618730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.829708 (E_RNA) where: Base-Base interactions energy: -81.324 where: short stacking energy: -28.463 Base-Backbone interact. energy: 4.081 local terms energy: -49.429967 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -6.606 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 7.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -226.558124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.558124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.700329 (E_RNA) where: Base-Base interactions energy: -151.850 where: short stacking energy: -65.643 Base-Backbone interact. energy: -0.650 local terms energy: -74.199962 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -12.108 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -18.897 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 87 Temperature: 0.964286 Total energy: -212.697397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.697397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.013890 (E_RNA) where: Base-Base interactions energy: -141.228 where: short stacking energy: -57.850 Base-Backbone interact. energy: -0.324 local terms energy: -71.461586 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -13.276 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -13.465 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.028571 Total energy: -196.408919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.408919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.624569 (E_RNA) where: Base-Base interactions energy: -124.796 where: short stacking energy: -44.993 Base-Backbone interact. energy: -0.102 local terms energy: -71.726688 where: bonds (distance) C4'-P energy: -16.112 bonds (distance) P-C4' energy: -17.514 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -8.955 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: 1 ===================================== Write number: 87 Temperature: 1.092857 Total energy: -215.497740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.497740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.905882 (E_RNA) where: Base-Base interactions energy: -141.018 where: short stacking energy: -60.539 Base-Backbone interact. energy: -0.597 local terms energy: -75.290753 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 87 Temperature: 1.157143 Total energy: -156.721289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.721289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.946887 (E_RNA) where: Base-Base interactions energy: -110.044 where: short stacking energy: -30.833 Base-Backbone interact. energy: -0.473 local terms energy: -50.430535 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -10.580 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.221429 Total energy: -127.022068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.022068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.730251 (E_RNA) where: Base-Base interactions energy: -87.794 where: short stacking energy: -26.028 Base-Backbone interact. energy: -0.327 local terms energy: -44.609324 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -13.403 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: 2.691 Dist. restrs. and SS energy: 5.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.285714 Total energy: -89.971258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.971258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.506203 (E_RNA) where: Base-Base interactions energy: -52.048 where: short stacking energy: -20.854 Base-Backbone interact. energy: -0.424 local terms energy: -44.515286 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -10.340 flat angles P-C4'-P energy: -1.136 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -122.969686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.969686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.684502 (E_RNA) where: Base-Base interactions energy: -78.557 where: short stacking energy: -35.642 Base-Backbone interact. energy: 0.271 local terms energy: -49.398534 where: bonds (distance) C4'-P energy: -6.760 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -3.020 Dist. restrs. and SS energy: 4.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -216.763963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.763963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.838032 (E_RNA) where: Base-Base interactions energy: -142.560 where: short stacking energy: -56.900 Base-Backbone interact. energy: -0.487 local terms energy: -74.423242 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.964286 Total energy: -213.772740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.772740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.446012 (E_RNA) where: Base-Base interactions energy: -138.005 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.670 local terms energy: -75.770673 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 88 Temperature: 1.028571 Total energy: -206.077597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.077597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.201875 (E_RNA) where: Base-Base interactions energy: -143.612 where: short stacking energy: -56.710 Base-Backbone interact. energy: -0.680 local terms energy: -61.909259 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -9.238 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -14.859 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.092857 Total energy: -206.407629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.468804 (E_RNA) where: Base-Base interactions energy: -138.711 where: short stacking energy: -48.815 Base-Backbone interact. energy: 0.583 local terms energy: -68.340903 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -9.427 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.157143 Total energy: -151.613433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.613433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.323085 (E_RNA) where: Base-Base interactions energy: -101.656 where: short stacking energy: -37.144 Base-Backbone interact. energy: 4.773 local terms energy: -57.955064 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.221429 Total energy: -118.832662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.832662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.288586 (E_RNA) where: Base-Base interactions energy: -82.166 where: short stacking energy: -32.977 Base-Backbone interact. energy: -0.013 local terms energy: -47.412702 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -2.522 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -5.821 Dist. restrs. and SS energy: 10.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.285714 Total energy: -142.527754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.527754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.459616 (E_RNA) where: Base-Base interactions energy: -84.607 where: short stacking energy: -36.872 Base-Backbone interact. energy: 1.053 local terms energy: -66.110978 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 4.932 (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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -76.746362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.746362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.678431 (E_RNA) where: Base-Base interactions energy: -40.969 where: short stacking energy: -15.062 Base-Backbone interact. energy: 0.623 local terms energy: -44.332814 where: bonds (distance) C4'-P energy: -9.109 bonds (distance) P-C4' energy: -14.636 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -213.259725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.259725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331649 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -55.474 Base-Backbone interact. energy: -0.844 local terms energy: -72.258244 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -11.080 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: 1 ===================================== Write number: 89 Temperature: 0.964286 Total energy: -213.428083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.428083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.640302 (E_RNA) where: Base-Base interactions energy: -134.813 where: short stacking energy: -53.551 Base-Backbone interact. energy: -0.493 local terms energy: -79.418760 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -18.378 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.028571 Total energy: -207.953483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.953483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.108538 (E_RNA) where: Base-Base interactions energy: -132.378 where: short stacking energy: -48.957 Base-Backbone interact. energy: -0.490 local terms energy: -75.240614 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -11.728 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: 89 Temperature: 1.092857 Total energy: -187.014713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.014713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.096865 (E_RNA) where: Base-Base interactions energy: -123.389 where: short stacking energy: -43.671 Base-Backbone interact. energy: 1.900 local terms energy: -66.608163 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -8.866 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -10.292 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.157143 Total energy: -176.136553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.136553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.851266 (E_RNA) where: Base-Base interactions energy: -111.178 where: short stacking energy: -38.618 Base-Backbone interact. energy: -0.600 local terms energy: -71.073037 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 6.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.221429 Total energy: -144.053902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.053902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.958291 (E_RNA) where: Base-Base interactions energy: -85.815 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.387 local terms energy: -61.756212 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -15.616 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -5.227 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 89 Temperature: 1.285714 Total energy: -119.384777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.384777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.189223 (E_RNA) where: Base-Base interactions energy: -68.423 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.674 local terms energy: -57.091813 where: bonds (distance) C4'-P energy: -11.888 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -4.834 Dist. restrs. and SS energy: 6.804 (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: 89 Temperature: 1.350000 Total energy: -103.224214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.224214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.091676 (E_RNA) where: Base-Base interactions energy: -59.687 where: short stacking energy: -25.211 Base-Backbone interact. energy: -1.370 local terms energy: -52.035047 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -8.351 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -7.190 Dist. restrs. and SS energy: 9.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -219.690867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.690867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.439841 (E_RNA) where: Base-Base interactions energy: -143.373 where: short stacking energy: -56.563 Base-Backbone interact. energy: -0.685 local terms energy: -77.707477 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -17.863 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.964286 Total energy: -224.059431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.059431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.122969 (E_RNA) where: Base-Base interactions energy: -150.051 where: short stacking energy: -52.653 Base-Backbone interact. energy: 0.980 local terms energy: -75.052276 where: bonds (distance) C4'-P energy: -16.962 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -12.158 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 90 Temperature: 1.028571 Total energy: -221.887883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.887883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.928373 (E_RNA) where: Base-Base interactions energy: -139.549 where: short stacking energy: -58.006 Base-Backbone interact. energy: -0.498 local terms energy: -81.881420 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.092857 Total energy: -197.375776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.375776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.426647 (E_RNA) where: Base-Base interactions energy: -126.416 where: short stacking energy: -46.760 Base-Backbone interact. energy: -0.484 local terms energy: -70.527253 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -12.339 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.157143 Total energy: -159.069267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.069267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.873511 (E_RNA) where: Base-Base interactions energy: -104.638 where: short stacking energy: -31.205 Base-Backbone interact. energy: -0.797 local terms energy: -59.438563 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -13.632 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 5.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.221429 Total energy: -149.138095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.138095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.969529 (E_RNA) where: Base-Base interactions energy: -102.705 where: short stacking energy: -40.484 Base-Backbone interact. energy: -0.117 local terms energy: -50.369045 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -3.534 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -9.322 Dist. restrs. and SS energy: 3.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.285714 Total energy: -98.616771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.616771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.829461 (E_RNA) where: Base-Base interactions energy: -60.639 where: short stacking energy: -18.486 Base-Backbone interact. energy: -0.849 local terms energy: -47.888511 where: bonds (distance) C4'-P energy: -13.285 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -11.936 flat angles P-C4'-P energy: -3.510 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 8.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -105.272942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.272942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.389860 (E_RNA) where: Base-Base interactions energy: -74.142 where: short stacking energy: -27.111 Base-Backbone interact. energy: -0.330 local terms energy: -43.917294 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -14.577 flat angles C4'-P-C4' energy: -15.559 flat angles P-C4'-P energy: 0.837 tors. eta vs tors. theta energy: -4.431 Dist. restrs. and SS energy: 13.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -217.876294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.876294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.076163 (E_RNA) where: Base-Base interactions energy: -143.354 where: short stacking energy: -58.207 Base-Backbone interact. energy: -0.587 local terms energy: -75.146387 where: bonds (distance) C4'-P energy: -13.772 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 91 Temperature: 0.964286 Total energy: -220.935469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.935469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.685834 (E_RNA) where: Base-Base interactions energy: -135.982 where: short stacking energy: -57.019 Base-Backbone interact. energy: -0.715 local terms energy: -84.988718 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -13.092 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.028571 Total energy: -214.628617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.628617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.763177 (E_RNA) where: Base-Base interactions energy: -139.142 where: short stacking energy: -53.225 Base-Backbone interact. energy: 1.909 local terms energy: -77.529807 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -14.189 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.092857 Total energy: -159.120698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.120698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.738767 (E_RNA) where: Base-Base interactions energy: -102.316 where: short stacking energy: -39.673 Base-Backbone interact. energy: 0.729 local terms energy: -61.152207 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -11.623 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.157143 Total energy: -192.590139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.590139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.643969 (E_RNA) where: Base-Base interactions energy: -127.810 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.205 local terms energy: -64.628872 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -10.588 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: 6, replica: 3 ===================================== Write number: 91 Temperature: 1.221429 Total energy: -158.336441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.336441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.757977 (E_RNA) where: Base-Base interactions energy: -95.908 where: short stacking energy: -28.746 Base-Backbone interact. energy: -0.003 local terms energy: -65.014698 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 2.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.285714 Total energy: -98.093873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.093873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.468621 (E_RNA) where: Base-Base interactions energy: -55.045 where: short stacking energy: -23.784 Base-Backbone interact. energy: -0.509 local terms energy: -53.768607 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 9.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -122.390184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.390184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.449773 (E_RNA) where: Base-Base interactions energy: -84.629 where: short stacking energy: -29.675 Base-Backbone interact. energy: -0.301 local terms energy: -49.520612 where: bonds (distance) C4'-P energy: -13.024 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 12.060 (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: 92 Temperature: 0.900000 Total energy: -226.432645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.432645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.529724 (E_RNA) where: Base-Base interactions energy: -141.199 where: short stacking energy: -62.976 Base-Backbone interact. energy: -0.463 local terms energy: -86.132929 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -16.407 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.964286 Total energy: -222.045359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.045359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.446439 (E_RNA) where: Base-Base interactions energy: -146.390 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.712 local terms energy: -75.344466 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -15.682 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.028571 Total energy: -170.540743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.540743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.229572 (E_RNA) where: Base-Base interactions energy: -104.499 where: short stacking energy: -46.489 Base-Backbone interact. energy: -0.585 local terms energy: -70.145710 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.092857 Total energy: -208.206668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.206668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.052662 (E_RNA) where: Base-Base interactions energy: -143.264 where: short stacking energy: -61.703 Base-Backbone interact. energy: 1.467 local terms energy: -67.255017 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -9.531 flat angles P-C4'-P energy: -10.085 tors. eta vs tors. theta energy: -17.377 Dist. restrs. and SS energy: 0.846 (S_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: 92 Temperature: 1.157143 Total energy: -192.778122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.778122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.134902 (E_RNA) where: Base-Base interactions energy: -131.744 where: short stacking energy: -48.003 Base-Backbone interact. energy: -0.783 local terms energy: -60.607673 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -9.207 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.221429 Total energy: -178.132490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.132490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.495088 (E_RNA) where: Base-Base interactions energy: -125.867 where: short stacking energy: -58.055 Base-Backbone interact. energy: -0.096 local terms energy: -54.438808 where: bonds (distance) C4'-P energy: -3.393 bonds (distance) P-C4' energy: -10.094 flat angles C4'-P-C4' energy: -12.511 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -16.809 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 92 Temperature: 1.285714 Total energy: -153.346089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.346089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.402516 (E_RNA) where: Base-Base interactions energy: -103.329 where: short stacking energy: -41.379 Base-Backbone interact. energy: 0.435 local terms energy: -56.508892 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.753 flat angles C4'-P-C4' energy: -7.306 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 6.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -105.472706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.472706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.697554 (E_RNA) where: Base-Base interactions energy: -65.881 where: short stacking energy: -18.277 Base-Backbone interact. energy: 0.189 local terms energy: -47.047583 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -10.938 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -2.251 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -220.839463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.839463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.879260 (E_RNA) where: Base-Base interactions energy: -147.358 where: short stacking energy: -59.606 Base-Backbone interact. energy: -0.445 local terms energy: -73.075784 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -15.066 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -16.437 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.964286 Total energy: -225.591816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.591816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.837553 (E_RNA) where: Base-Base interactions energy: -142.023 where: short stacking energy: -57.948 Base-Backbone interact. energy: -0.098 local terms energy: -83.716401 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -17.098 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: 2 ===================================== Write number: 93 Temperature: 1.028571 Total energy: -167.723547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.723547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.465073 (E_RNA) where: Base-Base interactions energy: -104.058 where: short stacking energy: -34.965 Base-Backbone interact. energy: -0.621 local terms energy: -67.786345 where: bonds (distance) C4'-P energy: -10.291 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -12.581 Dist. restrs. and SS energy: 4.742 (S_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: 93 Temperature: 1.092857 Total energy: -206.171262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.171262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.788293 (E_RNA) where: Base-Base interactions energy: -137.592 where: short stacking energy: -62.872 Base-Backbone interact. energy: -0.279 local terms energy: -72.917221 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 4.617 (S_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: 93 Temperature: 1.157143 Total energy: -199.614883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.614883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.992668 (E_RNA) where: Base-Base interactions energy: -133.828 where: short stacking energy: -53.274 Base-Backbone interact. energy: -0.875 local terms energy: -66.289490 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -13.938 flat angles P-C4'-P energy: -7.452 tors. eta vs tors. theta energy: -14.830 Dist. restrs. and SS energy: 1.378 (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: 3 ===================================== Write number: 93 Temperature: 1.221429 Total energy: -199.240278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.240278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.714687 (E_RNA) where: Base-Base interactions energy: -130.919 where: short stacking energy: -61.577 Base-Backbone interact. energy: -0.118 local terms energy: -70.949376 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -13.401 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -16.633 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.285714 Total energy: -139.538387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.538387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.689473 (E_RNA) where: Base-Base interactions energy: -90.216 where: short stacking energy: -41.126 Base-Backbone interact. energy: -0.131 local terms energy: -57.342331 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -9.773 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -12.772 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -127.518292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.518292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.541707 (E_RNA) where: Base-Base interactions energy: -87.709 where: short stacking energy: -33.405 Base-Backbone interact. energy: -0.510 local terms energy: -44.850570 where: bonds (distance) C4'-P energy: -9.254 bonds (distance) P-C4' energy: -9.043 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -2.367 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -229.025836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.025836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.408327 (E_RNA) where: Base-Base interactions energy: -151.630 where: short stacking energy: -64.101 Base-Backbone interact. energy: -0.640 local terms energy: -77.138187 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 94 Temperature: 0.964286 Total energy: -218.023446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.023446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.245803 (E_RNA) where: Base-Base interactions energy: -145.302 where: short stacking energy: -57.843 Base-Backbone interact. energy: -0.719 local terms energy: -72.224897 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -9.934 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.028571 Total energy: -201.941384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.941384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.151965 (E_RNA) where: Base-Base interactions energy: -133.729 where: short stacking energy: -65.963 Base-Backbone interact. energy: -0.491 local terms energy: -69.932551 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -15.760 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -16.640 Dist. restrs. and SS energy: 2.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.092857 Total energy: -173.246590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.246590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.546912 (E_RNA) where: Base-Base interactions energy: -104.613 where: short stacking energy: -40.488 Base-Backbone interact. energy: 0.250 local terms energy: -73.183642 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -12.688 Dist. restrs. and SS energy: 4.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 94 Temperature: 1.157143 Total energy: -186.215832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.215832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.506647 (E_RNA) where: Base-Base interactions energy: -117.556 where: short stacking energy: -43.349 Base-Backbone interact. energy: -0.107 local terms energy: -71.172324 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -14.103 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.221429 Total energy: -187.349962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.349962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.029695 (E_RNA) where: Base-Base interactions energy: -115.146 where: short stacking energy: -45.289 Base-Backbone interact. energy: -0.637 local terms energy: -72.246936 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -9.273 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: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.285714 Total energy: -137.082331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.082331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.245011 (E_RNA) where: Base-Base interactions energy: -80.876 where: short stacking energy: -21.446 Base-Backbone interact. energy: -0.470 local terms energy: -60.899013 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -9.513 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: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -120.839207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.839207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.566061 (E_RNA) where: Base-Base interactions energy: -78.668 where: short stacking energy: -38.588 Base-Backbone interact. energy: -0.078 local terms energy: -53.819965 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -11.393 flat angles C4'-P-C4' energy: -8.054 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 11.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -229.286662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.286662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.510256 (E_RNA) where: Base-Base interactions energy: -154.956 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.049 local terms energy: -74.504665 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -8.255 tors. eta vs tors. theta energy: -17.431 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: 7 ===================================== Write number: 95 Temperature: 0.964286 Total energy: -215.683263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.683263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.478439 (E_RNA) where: Base-Base interactions energy: -139.578 where: short stacking energy: -69.022 Base-Backbone interact. energy: 0.304 local terms energy: -81.265278 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -12.303 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 95 Temperature: 1.028571 Total energy: -219.751477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.751477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.210481 (E_RNA) where: Base-Base interactions energy: -145.805 where: short stacking energy: -63.013 Base-Backbone interact. energy: -0.791 local terms energy: -73.614121 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -16.858 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: 3 ===================================== Write number: 95 Temperature: 1.092857 Total energy: -188.347586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.347586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.027081 (E_RNA) where: Base-Base interactions energy: -123.823 where: short stacking energy: -51.146 Base-Backbone interact. energy: -0.046 local terms energy: -69.434965 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -12.868 Dist. restrs. and SS energy: 2.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 95 Temperature: 1.157143 Total energy: -167.514685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.514685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.453317 (E_RNA) where: Base-Base interactions energy: -114.147 where: short stacking energy: -44.143 Base-Backbone interact. energy: 0.213 local terms energy: -57.519387 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -7.802 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -8.806 Dist. restrs. and SS energy: 3.939 (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: 8 ===================================== Write number: 95 Temperature: 1.221429 Total energy: -162.936103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.936103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.593325 (E_RNA) where: Base-Base interactions energy: -101.185 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.298 local terms energy: -64.110428 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -14.008 flat angles P-C4'-P energy: -8.036 tors. eta vs tors. theta energy: -8.512 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.285714 Total energy: -149.289587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.289587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.369591 (E_RNA) where: Base-Base interactions energy: -96.657 where: short stacking energy: -31.286 Base-Backbone interact. energy: -0.343 local terms energy: -55.459217 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -6.167 tors. eta vs tors. theta energy: -7.944 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -152.403755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.403755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.831039 (E_RNA) where: Base-Base interactions energy: -95.964 where: short stacking energy: -40.694 Base-Backbone interact. energy: -0.066 local terms energy: -60.801765 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -7.578 flat angles P-C4'-P energy: -10.634 tors. eta vs tors. theta energy: -14.222 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: 7 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -212.653599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.653599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.336273 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -54.746 Base-Backbone interact. energy: 0.286 local terms energy: -76.316529 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -17.988 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 96 Temperature: 0.964286 Total energy: -234.919938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.919938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.030752 (E_RNA) where: Base-Base interactions energy: -149.625 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.437 local terms energy: -85.033452 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -17.516 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.028571 Total energy: -212.136109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.136109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.730091 (E_RNA) where: Base-Base interactions energy: -133.248 where: short stacking energy: -58.089 Base-Backbone interact. energy: -0.128 local terms energy: -82.816090 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.462 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.092857 Total energy: -218.333610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.333610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.377118 (E_RNA) where: Base-Base interactions energy: -141.860 where: short stacking energy: -57.265 Base-Backbone interact. energy: -0.870 local terms energy: -75.646716 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -18.192 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.157143 Total energy: -161.943730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.943730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.806297 (E_RNA) where: Base-Base interactions energy: -107.217 where: short stacking energy: -43.904 Base-Backbone interact. energy: -1.730 local terms energy: -58.860049 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -4.727 Dist. restrs. and SS energy: 5.863 (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: 8 ===================================== Write number: 96 Temperature: 1.221429 Total energy: -172.042451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.042451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.930031 (E_RNA) where: Base-Base interactions energy: -115.063 where: short stacking energy: -41.629 Base-Backbone interact. energy: 1.759 local terms energy: -59.625911 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -7.135 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: 7, replica: 6 ===================================== Write number: 96 Temperature: 1.285714 Total energy: -143.851162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.851162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.411180 (E_RNA) where: Base-Base interactions energy: -97.473 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.273 local terms energy: -50.664870 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -10.713 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -5.526 tors. eta vs tors. theta energy: -9.062 Dist. restrs. and SS energy: 4.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -175.152411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.152411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.908654 (E_RNA) where: Base-Base interactions energy: -114.472 where: short stacking energy: -35.629 Base-Backbone interact. energy: -0.297 local terms energy: -61.139022 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -218.153697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.153697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.772754 (E_RNA) where: Base-Base interactions energy: -143.405 where: short stacking energy: -62.177 Base-Backbone interact. energy: 1.182 local terms energy: -76.660051 where: bonds (distance) C4'-P energy: -15.172 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.964286 Total energy: -220.684272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.684272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.984086 (E_RNA) where: Base-Base interactions energy: -146.289 where: short stacking energy: -63.717 Base-Backbone interact. energy: -0.066 local terms energy: -75.138714 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.565 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 97 Temperature: 1.028571 Total energy: -217.279249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.279249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.651204 (E_RNA) where: Base-Base interactions energy: -143.485 where: short stacking energy: -59.609 Base-Backbone interact. energy: -0.789 local terms energy: -73.376476 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -14.313 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.092857 Total energy: -219.434237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.434237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.583233 (E_RNA) where: Base-Base interactions energy: -143.887 where: short stacking energy: -54.447 Base-Backbone interact. energy: -0.863 local terms energy: -74.833934 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -17.623 flat angles C4'-P-C4' energy: -14.721 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -17.664 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: 97 Temperature: 1.157143 Total energy: -168.268919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.268919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.218579 (E_RNA) where: Base-Base interactions energy: -106.247 where: short stacking energy: -30.335 Base-Backbone interact. energy: -0.335 local terms energy: -66.636477 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -6.097 Dist. restrs. and SS energy: 4.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.221429 Total energy: -172.023493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.023493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.919601 (E_RNA) where: Base-Base interactions energy: -115.137 where: short stacking energy: -37.972 Base-Backbone interact. energy: -0.904 local terms energy: -56.878065 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -10.462 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -6.859 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: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.285714 Total energy: -130.430010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.430010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.130847 (E_RNA) where: Base-Base interactions energy: -79.264 where: short stacking energy: -25.729 Base-Backbone interact. energy: -0.374 local terms energy: -58.003745 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -11.978 flat angles P-C4'-P energy: -7.328 tors. eta vs tors. theta energy: -8.147 Dist. restrs. and SS energy: 6.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -185.293683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.293683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.948895 (E_RNA) where: Base-Base interactions energy: -115.658 where: short stacking energy: -45.185 Base-Backbone interact. energy: -0.141 local terms energy: -70.150266 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -11.026 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -13.948 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -231.650246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.650246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.813711 (E_RNA) where: Base-Base interactions energy: -148.863 where: short stacking energy: -59.512 Base-Backbone interact. energy: -0.042 local terms energy: -83.221740 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -20.334 Dist. restrs. and SS energy: 0.163 (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: 7 ===================================== Write number: 98 Temperature: 0.964286 Total energy: -216.435074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.435074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.930276 (E_RNA) where: Base-Base interactions energy: -141.850 where: short stacking energy: -56.617 Base-Backbone interact. energy: -0.622 local terms energy: -74.458626 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -11.899 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: 3, replica: 1 ===================================== Write number: 98 Temperature: 1.028571 Total energy: -216.605252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.605252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.158612 (E_RNA) where: Base-Base interactions energy: -151.415 where: short stacking energy: -65.957 Base-Backbone interact. energy: -0.914 local terms energy: -64.948074 where: bonds (distance) C4'-P energy: -16.172 bonds (distance) P-C4' energy: -8.918 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -15.526 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.092857 Total energy: -202.491090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.491090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.717142 (E_RNA) where: Base-Base interactions energy: -139.942 where: short stacking energy: -50.072 Base-Backbone interact. energy: -0.407 local terms energy: -63.566466 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -9.655 flat angles C4'-P-C4' energy: -9.588 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -15.412 Dist. restrs. and SS energy: 1.226 (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: 8 ===================================== Write number: 98 Temperature: 1.157143 Total energy: -193.854891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.854891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.053651 (E_RNA) where: Base-Base interactions energy: -125.873 where: short stacking energy: -45.096 Base-Backbone interact. energy: -0.525 local terms energy: -67.655540 where: bonds (distance) C4'-P energy: -9.699 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -12.079 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.221429 Total energy: -164.399432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.399432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.498398 (E_RNA) where: Base-Base interactions energy: -110.000 where: short stacking energy: -52.737 Base-Backbone interact. energy: 0.020 local terms energy: -59.518011 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -10.871 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 5.099 (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: 4 ===================================== Write number: 98 Temperature: 1.285714 Total energy: -173.654965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.654965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.071739 (E_RNA) where: Base-Base interactions energy: -101.640 where: short stacking energy: -38.490 Base-Backbone interact. energy: -0.191 local terms energy: -74.240595 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -12.023 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -129.944524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.944524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.900055 (E_RNA) where: Base-Base interactions energy: -90.701 where: short stacking energy: -38.859 Base-Backbone interact. energy: 0.868 local terms energy: -49.545030 where: bonds (distance) C4'-P energy: -6.374 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -8.252 Dist. restrs. and SS energy: 8.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -231.515003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.515003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.563112 (E_RNA) where: Base-Base interactions energy: -149.382 where: short stacking energy: -62.264 Base-Backbone interact. energy: -0.083 local terms energy: -82.824142 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -13.612 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.048 (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: 7 ===================================== Write number: 99 Temperature: 0.964286 Total energy: -223.202384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.202384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.356538 (E_RNA) where: Base-Base interactions energy: -145.312 where: short stacking energy: -62.343 Base-Backbone interact. energy: -0.332 local terms energy: -77.712038 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 99 Temperature: 1.028571 Total energy: -208.472000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.472000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.646023 (E_RNA) where: Base-Base interactions energy: -142.093 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.490 local terms energy: -66.062876 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -13.845 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 99 Temperature: 1.092857 Total energy: -213.186504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.186504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.225675 (E_RNA) where: Base-Base interactions energy: -144.840 where: short stacking energy: -58.415 Base-Backbone interact. energy: 0.387 local terms energy: -68.772618 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -11.573 tors. eta vs tors. theta energy: -14.254 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.157143 Total energy: -201.445117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.445117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.849877 (E_RNA) where: Base-Base interactions energy: -130.777 where: short stacking energy: -51.422 Base-Backbone interact. energy: -0.002 local terms energy: -71.070558 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -10.628 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.221429 Total energy: -192.148508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.148508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.712438 (E_RNA) where: Base-Base interactions energy: -127.556 where: short stacking energy: -46.997 Base-Backbone interact. energy: 0.357 local terms energy: -65.513533 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -14.129 flat angles C4'-P-C4' energy: -12.627 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 99 Temperature: 1.285714 Total energy: -141.886717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.886717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.911801 (E_RNA) where: Base-Base interactions energy: -98.736 where: short stacking energy: -31.470 Base-Backbone interact. energy: 0.545 local terms energy: -52.881936 where: bonds (distance) C4'-P energy: -5.537 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -2.426 Dist. restrs. and SS energy: 7.025 (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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -130.902316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.902316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.825348 (E_RNA) where: Base-Base interactions energy: -96.670 where: short stacking energy: -33.218 Base-Backbone interact. energy: -0.710 local terms energy: -40.362816 where: bonds (distance) C4'-P energy: -11.943 bonds (distance) P-C4' energy: -10.307 flat angles C4'-P-C4' energy: -6.230 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 5.923 (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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -223.154518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.154518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.815110 (E_RNA) where: Base-Base interactions energy: -141.901 where: short stacking energy: -59.899 Base-Backbone interact. energy: 0.390 local terms energy: -82.680434 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.964286 Total energy: -217.071366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.071366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.156950 (E_RNA) where: Base-Base interactions energy: -138.299 where: short stacking energy: -61.628 Base-Backbone interact. energy: -0.454 local terms energy: -78.893787 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -18.765 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 100 Temperature: 1.028571 Total energy: -218.834054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.834054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.114873 (E_RNA) where: Base-Base interactions energy: -145.862 where: short stacking energy: -59.165 Base-Backbone interact. energy: -0.589 local terms energy: -72.663366 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -10.910 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.092857 Total energy: -218.558714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.558714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.558714 (E_RNA) where: Base-Base interactions energy: -145.339 where: short stacking energy: -54.022 Base-Backbone interact. energy: -0.765 local terms energy: -72.487544 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -13.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.157143 Total energy: -188.538697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.538697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.028515 (E_RNA) where: Base-Base interactions energy: -126.289 where: short stacking energy: -49.302 Base-Backbone interact. energy: -0.595 local terms energy: -62.144656 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -5.745 tors. eta vs tors. theta energy: -9.885 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: 4 ===================================== Write number: 100 Temperature: 1.221429 Total energy: -192.709588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.709588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.734719 (E_RNA) where: Base-Base interactions energy: -139.708 where: short stacking energy: -58.986 Base-Backbone interact. energy: 0.117 local terms energy: -54.144094 where: bonds (distance) C4'-P energy: -11.782 bonds (distance) P-C4' energy: -11.354 flat angles C4'-P-C4' energy: -12.669 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -14.287 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: 7, replica: 2 ===================================== Write number: 100 Temperature: 1.285714 Total energy: -147.390333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.390333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.262203 (E_RNA) where: Base-Base interactions energy: -95.184 where: short stacking energy: -21.730 Base-Backbone interact. energy: -0.767 local terms energy: -53.311392 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: -4.650 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -118.704953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.704953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.586106 (E_RNA) where: Base-Base interactions energy: -86.898 where: short stacking energy: -25.987 Base-Backbone interact. energy: -0.288 local terms energy: -35.198535 where: bonds (distance) C4'-P energy: -7.348 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -8.989 flat angles P-C4'-P energy: 0.459 tors. eta vs tors. theta energy: -4.969 Dist. restrs. and SS energy: 2.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -224.876172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.876172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.735438 (E_RNA) where: Base-Base interactions energy: -152.073 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.088 local terms energy: -76.060100 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 101 Temperature: 0.964286 Total energy: -213.236387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.236387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.385135 (E_RNA) where: Base-Base interactions energy: -138.554 where: short stacking energy: -56.191 Base-Backbone interact. energy: -0.606 local terms energy: -74.357454 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -11.470 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 101 Temperature: 1.028571 Total energy: -201.585031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.585031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.077608 (E_RNA) where: Base-Base interactions energy: -133.866 where: short stacking energy: -53.667 Base-Backbone interact. energy: -0.387 local terms energy: -71.454634 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 101 Temperature: 1.092857 Total energy: -205.753618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.753618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.356085 (E_RNA) where: Base-Base interactions energy: -134.040 where: short stacking energy: -60.308 Base-Backbone interact. energy: -0.372 local terms energy: -72.100989 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -16.334 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 101 Temperature: 1.157143 Total energy: -196.640142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.640142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.891955 (E_RNA) where: Base-Base interactions energy: -129.108 where: short stacking energy: -47.451 Base-Backbone interact. energy: -0.493 local terms energy: -67.290408 where: bonds (distance) C4'-P energy: -10.540 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -14.482 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -12.359 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: 101 Temperature: 1.221429 Total energy: -202.211835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.211835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.394411 (E_RNA) where: Base-Base interactions energy: -143.172 where: short stacking energy: -53.385 Base-Backbone interact. energy: -0.070 local terms energy: -59.152560 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.285714 Total energy: -135.346256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.346256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.478882 (E_RNA) where: Base-Base interactions energy: -91.497 where: short stacking energy: -28.600 Base-Backbone interact. energy: -0.131 local terms energy: -48.008994 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -10.592 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -115.668612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.668612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.090015 (E_RNA) where: Base-Base interactions energy: -79.377 where: short stacking energy: -25.392 Base-Backbone interact. energy: -0.934 local terms energy: -45.255405 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -13.389 flat angles C4'-P-C4' energy: -12.052 flat angles P-C4'-P energy: -1.488 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 9.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -217.906424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.906424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.749706 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -58.380 Base-Backbone interact. energy: -0.073 local terms energy: -79.256023 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 102 Temperature: 0.964286 Total energy: -214.152028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.152028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.181649 (E_RNA) where: Base-Base interactions energy: -140.130 where: short stacking energy: -57.203 Base-Backbone interact. energy: -0.714 local terms energy: -73.338341 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -10.925 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 102 Temperature: 1.028571 Total energy: -210.467595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.467595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.449640 (E_RNA) where: Base-Base interactions energy: -138.040 where: short stacking energy: -63.445 Base-Backbone interact. energy: -0.387 local terms energy: -74.022645 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -7.288 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 1.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.092857 Total energy: -212.727954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.727954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.888082 (E_RNA) where: Base-Base interactions energy: -142.170 where: short stacking energy: -58.456 Base-Backbone interact. energy: 0.115 local terms energy: -71.833627 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -15.870 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.157143 Total energy: -199.313973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.313973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.331331 (E_RNA) where: Base-Base interactions energy: -130.865 where: short stacking energy: -49.068 Base-Backbone interact. energy: -0.422 local terms energy: -70.044656 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -10.833 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: 8 ===================================== Write number: 102 Temperature: 1.221429 Total energy: -184.884445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.884445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.810464 (E_RNA) where: Base-Base interactions energy: -126.514 where: short stacking energy: -53.680 Base-Backbone interact. energy: 0.340 local terms energy: -59.636383 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -18.959 flat angles P-C4'-P energy: -8.749 tors. eta vs tors. theta energy: -9.551 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.285714 Total energy: -153.008664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.008664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.995893 (E_RNA) where: Base-Base interactions energy: -102.245 where: short stacking energy: -37.598 Base-Backbone interact. energy: -0.314 local terms energy: -53.798104 where: bonds (distance) C4'-P energy: -11.912 bonds (distance) P-C4' energy: -15.489 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -2.256 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -83.914171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.914171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.923329 (E_RNA) where: Base-Base interactions energy: -56.529 where: short stacking energy: -14.482 Base-Backbone interact. energy: 0.922 local terms energy: -40.316752 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -14.360 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -4.346 tors. eta vs tors. theta energy: 1.031 Dist. restrs. and SS energy: 12.009 (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: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -223.738622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.738622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.251112 (E_RNA) where: Base-Base interactions energy: -152.693 where: short stacking energy: -68.751 Base-Backbone interact. energy: -0.186 local terms energy: -72.658376 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -15.074 Dist. restrs. and SS energy: 1.512 (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: 103 Temperature: 0.964286 Total energy: -217.293509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.293509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.759523 (E_RNA) where: Base-Base interactions energy: -148.968 where: short stacking energy: -61.448 Base-Backbone interact. energy: -0.255 local terms energy: -68.536582 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -9.305 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -13.900 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: 5 ===================================== Write number: 103 Temperature: 1.028571 Total energy: -215.989745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.989745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.574718 (E_RNA) where: Base-Base interactions energy: -141.862 where: short stacking energy: -53.515 Base-Backbone interact. energy: -0.503 local terms energy: -74.209521 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -18.787 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -10.432 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.092857 Total energy: -205.346653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.346653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.754217 (E_RNA) where: Base-Base interactions energy: -133.995 where: short stacking energy: -51.272 Base-Backbone interact. energy: -0.019 local terms energy: -71.740641 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -11.520 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -14.435 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.157143 Total energy: -219.174882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.174882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.813735 (E_RNA) where: Base-Base interactions energy: -145.857 where: short stacking energy: -62.427 Base-Backbone interact. energy: -0.610 local terms energy: -73.346861 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -16.799 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.221429 Total energy: -173.052184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.052184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.965273 (E_RNA) where: Base-Base interactions energy: -116.753 where: short stacking energy: -42.652 Base-Backbone interact. energy: -0.199 local terms energy: -57.013649 where: bonds (distance) C4'-P energy: -9.366 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -9.672 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -13.425 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.285714 Total energy: -125.087481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.087481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.821038 (E_RNA) where: Base-Base interactions energy: -81.638 where: short stacking energy: -37.771 Base-Backbone interact. energy: -0.242 local terms energy: -48.940203 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 5.734 (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: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -88.726196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.726196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.349248 (E_RNA) where: Base-Base interactions energy: -56.347 where: short stacking energy: -18.299 Base-Backbone interact. energy: 1.932 local terms energy: -42.109996 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -5.957 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 6.623 (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: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -215.788820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.788820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.274172 (E_RNA) where: Base-Base interactions energy: -145.417 where: short stacking energy: -63.004 Base-Backbone interact. energy: -0.082 local terms energy: -72.643151 where: bonds (distance) C4'-P energy: -13.554 bonds (distance) P-C4' energy: -11.954 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -17.451 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.867 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.964286 Total energy: -229.456430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.456430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.912478 (E_RNA) where: Base-Base interactions energy: -146.288 where: short stacking energy: -59.473 Base-Backbone interact. energy: -0.487 local terms energy: -83.137550 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -16.173 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: 3, replica: 4 ===================================== Write number: 104 Temperature: 1.028571 Total energy: -215.275183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.275183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.934995 (E_RNA) where: Base-Base interactions energy: -151.472 where: short stacking energy: -64.150 Base-Backbone interact. energy: -0.094 local terms energy: -66.368583 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -13.611 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 104 Temperature: 1.092857 Total energy: -213.756975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.756975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.815685 (E_RNA) where: Base-Base interactions energy: -145.681 where: short stacking energy: -57.915 Base-Backbone interact. energy: -0.331 local terms energy: -67.803419 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -6.267 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.157143 Total energy: -208.338695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.954767 (E_RNA) where: Base-Base interactions energy: -136.208 where: short stacking energy: -58.914 Base-Backbone interact. energy: -0.024 local terms energy: -72.722202 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -10.435 tors. eta vs tors. theta energy: -16.627 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 104 Temperature: 1.221429 Total energy: -176.159582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.159582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.221218 (E_RNA) where: Base-Base interactions energy: -111.104 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.120 local terms energy: -64.996801 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -6.761 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.285714 Total energy: -136.655099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.655099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.726361 (E_RNA) where: Base-Base interactions energy: -91.860 where: short stacking energy: -33.644 Base-Backbone interact. energy: 0.742 local terms energy: -50.790057 where: bonds (distance) C4'-P energy: -4.896 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 5.071 (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: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -94.240167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.240167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.193647 (E_RNA) where: Base-Base interactions energy: -55.241 where: short stacking energy: -19.827 Base-Backbone interact. energy: -0.097 local terms energy: -50.425566 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -8.740 flat angles P-C4'-P energy: -3.087 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 8.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.569 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -214.223319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.223319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.182257 (E_RNA) where: Base-Base interactions energy: -140.570 where: short stacking energy: -63.382 Base-Backbone interact. energy: -0.077 local terms energy: -76.999545 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -17.366 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 105 Temperature: 0.964286 Total energy: -223.182442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.182442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.303858 (E_RNA) where: Base-Base interactions energy: -146.072 where: short stacking energy: -64.212 Base-Backbone interact. energy: 0.038 local terms energy: -80.270633 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -16.863 Dist. restrs. and SS energy: 3.121 (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: 1 ===================================== Write number: 105 Temperature: 1.028571 Total energy: -228.171487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.171487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.603644 (E_RNA) where: Base-Base interactions energy: -155.050 where: short stacking energy: -66.789 Base-Backbone interact. energy: -0.487 local terms energy: -74.305659 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 1.432 (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: 5 ===================================== Write number: 105 Temperature: 1.092857 Total energy: -207.281637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.281637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.845235 (E_RNA) where: Base-Base interactions energy: -144.405 where: short stacking energy: -61.838 Base-Backbone interact. energy: -0.344 local terms energy: -63.096406 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -14.476 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.157143 Total energy: -194.488738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.488738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.208174 (E_RNA) where: Base-Base interactions energy: -135.350 where: short stacking energy: -47.085 Base-Backbone interact. energy: -0.549 local terms energy: -61.380689 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -4.326 tors. eta vs tors. theta energy: -14.229 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.072 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 105 Temperature: 1.221429 Total energy: -189.103377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.103377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.146838 (E_RNA) where: Base-Base interactions energy: -131.916 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.217 local terms energy: -57.013664 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -8.430 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.285714 Total energy: -137.151132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.151132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.237432 (E_RNA) where: Base-Base interactions energy: -96.769 where: short stacking energy: -36.987 Base-Backbone interact. energy: -0.891 local terms energy: -46.936122 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -4.670 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -5.459 Dist. restrs. and SS energy: 6.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -99.249518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.249518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.732070 (E_RNA) where: Base-Base interactions energy: -62.289 where: short stacking energy: -25.795 Base-Backbone interact. energy: -0.211 local terms energy: -42.232011 where: bonds (distance) C4'-P energy: -10.468 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: 0.594 tors. eta vs tors. theta energy: -3.798 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -231.063825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.063825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.504302 (E_RNA) where: Base-Base interactions energy: -149.931 where: short stacking energy: -65.223 Base-Backbone interact. energy: -0.012 local terms energy: -81.561217 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.964286 Total energy: -207.472289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.472289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.169641 (E_RNA) where: Base-Base interactions energy: -128.022 where: short stacking energy: -58.273 Base-Backbone interact. energy: 0.110 local terms energy: -85.900856 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -19.635 Dist. restrs. and SS energy: 3.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.028571 Total energy: -222.224226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.224226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.941201 (E_RNA) where: Base-Base interactions energy: -148.570 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.308 local terms energy: -74.062790 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -15.615 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.092857 Total energy: -190.724490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.724490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.979444 (E_RNA) where: Base-Base interactions energy: -128.356 where: short stacking energy: -45.748 Base-Backbone interact. energy: -0.235 local terms energy: -62.388972 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -7.561 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.157143 Total energy: -213.391526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.391526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.728463 (E_RNA) where: Base-Base interactions energy: -141.550 where: short stacking energy: -55.557 Base-Backbone interact. energy: -0.627 local terms energy: -72.921221 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -12.687 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -13.356 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.221429 Total energy: -195.812348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.812348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.333653 (E_RNA) where: Base-Base interactions energy: -124.661 where: short stacking energy: -47.002 Base-Backbone interact. energy: 1.812 local terms energy: -73.484930 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -10.080 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.285714 Total energy: -133.924734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.924734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.533777 (E_RNA) where: Base-Base interactions energy: -88.881 where: short stacking energy: -24.530 Base-Backbone interact. energy: 0.578 local terms energy: -50.231611 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -1.053 tors. eta vs tors. theta energy: -4.579 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -86.625512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.625512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.743652 (E_RNA) where: Base-Base interactions energy: -60.726 where: short stacking energy: -18.731 Base-Backbone interact. energy: -0.577 local terms energy: -41.440133 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -10.899 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: 0.087 Dist. restrs. and SS energy: 16.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -227.448333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.448333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.593858 (E_RNA) where: Base-Base interactions energy: -148.653 where: short stacking energy: -60.491 Base-Backbone interact. energy: -0.117 local terms energy: -78.823648 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.964286 Total energy: -216.283859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.283859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.997634 (E_RNA) where: Base-Base interactions energy: -140.899 where: short stacking energy: -64.533 Base-Backbone interact. energy: -0.141 local terms energy: -79.695213 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -5.606 tors. eta vs tors. theta energy: -20.590 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.737 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 107 Temperature: 1.028571 Total energy: -216.354382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.354382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.516510 (E_RNA) where: Base-Base interactions energy: -149.070 where: short stacking energy: -56.880 Base-Backbone interact. energy: -0.006 local terms energy: -67.828057 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -11.682 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -12.390 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.092857 Total energy: -208.732803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.732803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.946194 (E_RNA) where: Base-Base interactions energy: -136.457 where: short stacking energy: -51.510 Base-Backbone interact. energy: -0.422 local terms energy: -72.066933 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -7.429 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -17.200 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.157143 Total energy: -187.556006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.556006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.643216 (E_RNA) where: Base-Base interactions energy: -119.243 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.465 local terms energy: -68.934902 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -11.525 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -10.701 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: 8 ===================================== Write number: 107 Temperature: 1.221429 Total energy: -180.449319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.449319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.077296 (E_RNA) where: Base-Base interactions energy: -119.320 where: short stacking energy: -40.845 Base-Backbone interact. energy: -0.173 local terms energy: -61.584186 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -6.541 tors. eta vs tors. theta energy: -8.857 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.285714 Total energy: -127.270708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.270708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.703502 (E_RNA) where: Base-Base interactions energy: -73.142 where: short stacking energy: -28.798 Base-Backbone interact. energy: -0.421 local terms energy: -60.140267 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -4.744 Dist. restrs. and SS energy: 6.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -77.680681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.680681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.143817 (E_RNA) where: Base-Base interactions energy: -43.131 where: short stacking energy: -12.459 Base-Backbone interact. energy: 1.164 local terms energy: -51.052520 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: 1.342 Dist. restrs. and SS energy: 14.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -239.668433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.668433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.877693 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -60.975 Base-Backbone interact. energy: -0.032 local terms energy: -89.745478 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -18.211 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 108 Temperature: 0.964286 Total energy: -202.634734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.634734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.118157 (E_RNA) where: Base-Base interactions energy: -136.043 where: short stacking energy: -55.490 Base-Backbone interact. energy: 0.033 local terms energy: -68.656178 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.512 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -16.410 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.028571 Total energy: -218.562548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.562548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.802756 (E_RNA) where: Base-Base interactions energy: -145.416 where: short stacking energy: -60.388 Base-Backbone interact. energy: -0.527 local terms energy: -72.859777 where: bonds (distance) C4'-P energy: -9.943 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -16.709 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.092857 Total energy: -197.098893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.098893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.537363 (E_RNA) where: Base-Base interactions energy: -128.576 where: short stacking energy: -49.313 Base-Backbone interact. energy: -0.416 local terms energy: -68.545007 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -12.814 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: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.157143 Total energy: -183.650686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.650686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.052739 (E_RNA) where: Base-Base interactions energy: -112.828 where: short stacking energy: -43.418 Base-Backbone interact. energy: -0.498 local terms energy: -70.726658 where: bonds (distance) C4'-P energy: -18.586 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -6.454 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.221429 Total energy: -188.302217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.302217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.838293 (E_RNA) where: Base-Base interactions energy: -131.146 where: short stacking energy: -48.941 Base-Backbone interact. energy: -0.481 local terms energy: -57.211083 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -11.426 flat angles P-C4'-P energy: -6.416 tors. eta vs tors. theta energy: -11.203 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.285714 Total energy: -139.539226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.539226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.959484 (E_RNA) where: Base-Base interactions energy: -97.130 where: short stacking energy: -36.944 Base-Backbone interact. energy: -0.778 local terms energy: -55.051863 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -9.206 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -4.299 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -78.327292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.327292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.739501 (E_RNA) where: Base-Base interactions energy: -44.122 where: short stacking energy: -18.738 Base-Backbone interact. energy: -0.153 local terms energy: -46.465287 where: bonds (distance) C4'-P energy: -13.205 bonds (distance) P-C4' energy: -8.153 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -4.725 Dist. restrs. and SS energy: 12.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -231.314282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.314282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.427150 (E_RNA) where: Base-Base interactions energy: -151.872 where: short stacking energy: -61.026 Base-Backbone interact. energy: -0.219 local terms energy: -79.874119 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -16.404 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 109 Temperature: 0.964286 Total energy: -226.027883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.027883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.117739 (E_RNA) where: Base-Base interactions energy: -150.314 where: short stacking energy: -61.212 Base-Backbone interact. energy: -0.305 local terms energy: -75.498506 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.028571 Total energy: -205.471485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.471485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.321526 (E_RNA) where: Base-Base interactions energy: -128.552 where: short stacking energy: -50.990 Base-Backbone interact. energy: -0.034 local terms energy: -79.026561 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -14.023 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -17.427 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.092857 Total energy: -197.485809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.485809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.915059 (E_RNA) where: Base-Base interactions energy: -126.291 where: short stacking energy: -50.189 Base-Backbone interact. energy: -0.640 local terms energy: -70.984767 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.157143 Total energy: -185.506139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.506139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.434407 (E_RNA) where: Base-Base interactions energy: -129.553 where: short stacking energy: -47.485 Base-Backbone interact. energy: -0.307 local terms energy: -56.574789 where: bonds (distance) C4'-P energy: -15.996 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -8.966 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.221429 Total energy: -200.664054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.664054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.863074 (E_RNA) where: Base-Base interactions energy: -138.797 where: short stacking energy: -54.846 Base-Backbone interact. energy: -0.632 local terms energy: -61.434428 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.285714 Total energy: -146.911713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.911713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.283205 (E_RNA) where: Base-Base interactions energy: -98.114 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.590 local terms energy: -55.579182 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -11.929 flat angles P-C4'-P energy: -1.895 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 7.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -61.418239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -61.418239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.554958 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -7.326 Base-Backbone interact. energy: -1.704 local terms energy: -38.142951 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: 7.128 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 12.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -233.254406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.254406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284351 (E_RNA) where: Base-Base interactions energy: -156.211 where: short stacking energy: -65.677 Base-Backbone interact. energy: -0.067 local terms energy: -77.281980 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.964286 Total energy: -230.236861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.236861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.313916 (E_RNA) where: Base-Base interactions energy: -150.809 where: short stacking energy: -62.115 Base-Backbone interact. energy: -0.900 local terms energy: -78.604881 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -16.748 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -13.680 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: 3 ===================================== Write number: 110 Temperature: 1.028571 Total energy: -207.295385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.295385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.672277 (E_RNA) where: Base-Base interactions energy: -131.990 where: short stacking energy: -53.233 Base-Backbone interact. energy: -0.095 local terms energy: -77.965830 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -18.005 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.092857 Total energy: -195.721172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.721172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.014199 (E_RNA) where: Base-Base interactions energy: -129.619 where: short stacking energy: -46.668 Base-Backbone interact. energy: -0.485 local terms energy: -65.909751 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -9.473 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.157143 Total energy: -185.027240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.027240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.094854 (E_RNA) where: Base-Base interactions energy: -121.762 where: short stacking energy: -45.418 Base-Backbone interact. energy: -0.336 local terms energy: -64.996733 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -9.562 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.221429 Total energy: -194.231786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.231786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.170198 (E_RNA) where: Base-Base interactions energy: -124.705 where: short stacking energy: -52.318 Base-Backbone interact. energy: -1.017 local terms energy: -69.448652 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -9.846 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.285714 Total energy: -144.046942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.046942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.018651 (E_RNA) where: Base-Base interactions energy: -100.847 where: short stacking energy: -29.688 Base-Backbone interact. energy: 2.248 local terms energy: -53.419344 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -3.030 tors. eta vs tors. theta energy: -10.479 Dist. restrs. and SS energy: 7.972 (S_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: 110 Temperature: 1.350000 Total energy: -69.544458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.544458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.247594 (E_RNA) where: Base-Base interactions energy: -36.681 where: short stacking energy: -19.562 Base-Backbone interact. energy: -0.325 local terms energy: -49.242134 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -10.818 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: 3.791 Dist. restrs. and SS energy: 16.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -227.527448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.527448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.855058 (E_RNA) where: Base-Base interactions energy: -151.615 where: short stacking energy: -63.765 Base-Backbone interact. energy: -0.218 local terms energy: -77.539542 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -21.129 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.964286 Total energy: -225.033453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.033453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.253239 (E_RNA) where: Base-Base interactions energy: -156.330 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.798 local terms energy: -68.125464 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -16.988 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: 111 Temperature: 1.028571 Total energy: -227.329948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.329948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.422210 (E_RNA) where: Base-Base interactions energy: -140.638 where: short stacking energy: -59.296 Base-Backbone interact. energy: -0.375 local terms energy: -86.408484 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -15.437 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.092857 Total energy: -200.161182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.161182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.715370 (E_RNA) where: Base-Base interactions energy: -127.717 where: short stacking energy: -52.998 Base-Backbone interact. energy: 0.363 local terms energy: -74.361445 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 1.554 (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: 111 Temperature: 1.157143 Total energy: -187.314434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.314434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.650246 (E_RNA) where: Base-Base interactions energy: -126.823 where: short stacking energy: -47.534 Base-Backbone interact. energy: -0.529 local terms energy: -60.298555 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.221429 Total energy: -170.339659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.339659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.171963 (E_RNA) where: Base-Base interactions energy: -119.203 where: short stacking energy: -45.618 Base-Backbone interact. energy: -0.257 local terms energy: -57.712209 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -13.263 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 6.832 (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: 111 Temperature: 1.285714 Total energy: -188.262533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.262533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.595529 (E_RNA) where: Base-Base interactions energy: -125.136 where: short stacking energy: -47.106 Base-Backbone interact. energy: -0.574 local terms energy: -62.885062 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -73.579734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.579734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.284001 (E_RNA) where: Base-Base interactions energy: -44.271 where: short stacking energy: -16.860 Base-Backbone interact. energy: 1.563 local terms energy: -48.729131 where: bonds (distance) C4'-P energy: -10.518 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: 3.316 Dist. restrs. and SS energy: 16.704 (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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -226.850370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.850370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.564785 (E_RNA) where: Base-Base interactions energy: -151.081 where: short stacking energy: -61.093 Base-Backbone interact. energy: -0.003 local terms energy: -77.144098 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.964286 Total energy: -221.881777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.881777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.467054 (E_RNA) where: Base-Base interactions energy: -148.291 where: short stacking energy: -69.213 Base-Backbone interact. energy: 0.350 local terms energy: -75.526380 where: bonds (distance) C4'-P energy: -11.097 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.028571 Total energy: -223.266441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.266441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.558985 (E_RNA) where: Base-Base interactions energy: -144.722 where: short stacking energy: -56.960 Base-Backbone interact. energy: -0.329 local terms energy: -78.507188 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: -17.715 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.092857 Total energy: -196.724087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.724087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.185446 (E_RNA) where: Base-Base interactions energy: -121.651 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.306 local terms energy: -75.228426 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.157143 Total energy: -181.586242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.586242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.830823 (E_RNA) where: Base-Base interactions energy: -116.960 where: short stacking energy: -49.124 Base-Backbone interact. energy: -0.107 local terms energy: -69.763834 where: bonds (distance) C4'-P energy: -8.635 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -14.038 Dist. restrs. and SS energy: 5.245 (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: 8 ===================================== Write number: 112 Temperature: 1.221429 Total energy: -168.525519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.525519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.371138 (E_RNA) where: Base-Base interactions energy: -115.576 where: short stacking energy: -47.176 Base-Backbone interact. energy: -0.513 local terms energy: -53.282212 where: bonds (distance) C4'-P energy: -9.262 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -9.468 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.846 (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: 5 ===================================== Write number: 112 Temperature: 1.285714 Total energy: -182.852315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.852315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.184671 (E_RNA) where: Base-Base interactions energy: -118.604 where: short stacking energy: -45.660 Base-Backbone interact. energy: -0.689 local terms energy: -63.890817 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -6.951 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -99.864001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.864001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.887236 (E_RNA) where: Base-Base interactions energy: -58.449 where: short stacking energy: -15.047 Base-Backbone interact. energy: 1.151 local terms energy: -57.079323 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: 2.227 Dist. restrs. and SS energy: 11.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.490 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -233.059518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.059518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.148256 (E_RNA) where: Base-Base interactions energy: -152.970 where: short stacking energy: -68.472 Base-Backbone interact. energy: -0.435 local terms energy: -79.742948 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -18.042 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.964286 Total energy: -227.835417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.835417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.230344 (E_RNA) where: Base-Base interactions energy: -151.525 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.392 local terms energy: -76.629852 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.395 (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: 1 ===================================== Write number: 113 Temperature: 1.028571 Total energy: -215.098404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.098404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.843362 (E_RNA) where: Base-Base interactions energy: -136.586 where: short stacking energy: -59.088 Base-Backbone interact. energy: 0.193 local terms energy: -80.450019 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -15.486 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -18.790 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: 2 ===================================== Write number: 113 Temperature: 1.092857 Total energy: -183.018800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.018800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.762284 (E_RNA) where: Base-Base interactions energy: -123.589 where: short stacking energy: -59.955 Base-Backbone interact. energy: -0.149 local terms energy: -67.024971 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -13.477 Dist. restrs. and SS energy: 7.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.157143 Total energy: -188.435067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.435067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.840173 (E_RNA) where: Base-Base interactions energy: -125.915 where: short stacking energy: -44.938 Base-Backbone interact. energy: -0.455 local terms energy: -62.470574 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -7.842 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -12.202 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.221429 Total energy: -181.650457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.650457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.116309 (E_RNA) where: Base-Base interactions energy: -120.227 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.462 local terms energy: -62.426654 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -10.048 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -9.800 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.285714 Total energy: -160.180369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.180369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.390677 (E_RNA) where: Base-Base interactions energy: -110.381 where: short stacking energy: -39.159 Base-Backbone interact. energy: 0.893 local terms energy: -51.902817 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -14.693 flat angles C4'-P-C4' energy: -11.403 flat angles P-C4'-P energy: -3.688 tors. eta vs tors. theta energy: -7.322 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -84.998254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.998254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.802591 (E_RNA) where: Base-Base interactions energy: -62.514 where: short stacking energy: -30.786 Base-Backbone interact. energy: -0.018 local terms energy: -32.152326 where: bonds (distance) C4'-P energy: -10.512 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: 5.283 tors. eta vs tors. theta energy: 1.017 Dist. restrs. and SS energy: 8.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.882 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -247.348704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.348704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.502532 (E_RNA) where: Base-Base interactions energy: -158.197 where: short stacking energy: -71.670 Base-Backbone interact. energy: 0.802 local terms energy: -91.341721 where: bonds (distance) C4'-P energy: -16.368 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -23.961 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.235 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 114 Temperature: 0.964286 Total energy: -231.110926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.110926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.098395 (E_RNA) where: Base-Base interactions energy: -148.101 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.144 local terms energy: -83.853440 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 114 Temperature: 1.028571 Total energy: -219.941214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.941214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.997399 (E_RNA) where: Base-Base interactions energy: -141.058 where: short stacking energy: -61.441 Base-Backbone interact. energy: -0.362 local terms energy: -78.576683 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.092857 Total energy: -178.147432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.147432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.087069 (E_RNA) where: Base-Base interactions energy: -120.962 where: short stacking energy: -51.102 Base-Backbone interact. energy: -0.268 local terms energy: -60.911869 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -10.247 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -9.576 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.157143 Total energy: -185.409520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.409520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.759773 (E_RNA) where: Base-Base interactions energy: -128.462 where: short stacking energy: -48.738 Base-Backbone interact. energy: -0.529 local terms energy: -56.768286 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -2.574 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -13.264 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.221429 Total energy: -193.095958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.095958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.447961 (E_RNA) where: Base-Base interactions energy: -130.136 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.336 local terms energy: -62.976347 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.285714 Total energy: -162.119000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.119000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.546926 (E_RNA) where: Base-Base interactions energy: -114.747 where: short stacking energy: -40.167 Base-Backbone interact. energy: 1.354 local terms energy: -49.153570 where: bonds (distance) C4'-P energy: -10.914 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -6.293 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -4.946 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -87.453021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.453021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.163197 (E_RNA) where: Base-Base interactions energy: -58.511 where: short stacking energy: -25.616 Base-Backbone interact. energy: 0.234 local terms energy: -50.078588 where: bonds (distance) C4'-P energy: -11.744 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -4.315 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 14.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.192 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -250.759797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.759797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.948076 (E_RNA) where: Base-Base interactions energy: -163.637 where: short stacking energy: -73.469 Base-Backbone interact. energy: -0.812 local terms energy: -87.881036 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -22.647 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 115 Temperature: 0.964286 Total energy: -231.534082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.534082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.665643 (E_RNA) where: Base-Base interactions energy: -156.464 where: short stacking energy: -67.874 Base-Backbone interact. energy: 1.434 local terms energy: -76.635715 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.028571 Total energy: -229.166474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.166474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.373861 (E_RNA) where: Base-Base interactions energy: -158.526 where: short stacking energy: -71.495 Base-Backbone interact. energy: -0.168 local terms energy: -70.680049 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -11.074 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.092857 Total energy: -201.581320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.581320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.123265 (E_RNA) where: Base-Base interactions energy: -133.374 where: short stacking energy: -59.108 Base-Backbone interact. energy: -0.632 local terms energy: -68.297518 where: bonds (distance) C4'-P energy: -15.468 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -15.217 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 115 Temperature: 1.157143 Total energy: -181.373452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.373452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.074344 (E_RNA) where: Base-Base interactions energy: -119.244 where: short stacking energy: -42.896 Base-Backbone interact. energy: -0.277 local terms energy: -67.554062 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -12.240 Dist. restrs. and SS energy: 5.701 (S_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: 115 Temperature: 1.221429 Total energy: -170.921444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.921444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.594225 (E_RNA) where: Base-Base interactions energy: -117.161 where: short stacking energy: -38.207 Base-Backbone interact. energy: -0.728 local terms energy: -56.705260 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -5.984 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 3.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 115 Temperature: 1.285714 Total energy: -172.963315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.963315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.264955 (E_RNA) where: Base-Base interactions energy: -120.071 where: short stacking energy: -48.524 Base-Backbone interact. energy: -0.239 local terms energy: -55.139888 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -10.764 Dist. restrs. and SS energy: 2.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -86.127644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.127644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.550947 (E_RNA) where: Base-Base interactions energy: -51.386 where: short stacking energy: -31.629 Base-Backbone interact. energy: 0.254 local terms energy: -55.419008 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -6.210 Dist. restrs. and SS energy: 20.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -244.150778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.150778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.268746 (E_RNA) where: Base-Base interactions energy: -158.994 where: short stacking energy: -72.585 Base-Backbone interact. energy: 1.067 local terms energy: -86.569230 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.118 (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: 1 ===================================== Write number: 116 Temperature: 0.964286 Total energy: -226.757854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.757854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.827683 (E_RNA) where: Base-Base interactions energy: -151.613 where: short stacking energy: -62.968 Base-Backbone interact. energy: -0.706 local terms energy: -74.508595 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.028571 Total energy: -221.112013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.112013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.212277 (E_RNA) where: Base-Base interactions energy: -150.132 where: short stacking energy: -66.548 Base-Backbone interact. energy: -0.092 local terms energy: -70.988432 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -9.615 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -17.262 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 116 Temperature: 1.092857 Total energy: -197.714707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.714707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.789789 (E_RNA) where: Base-Base interactions energy: -129.120 where: short stacking energy: -47.584 Base-Backbone interact. energy: -0.310 local terms energy: -68.359714 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.157143 Total energy: -181.843652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.843652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.066296 (E_RNA) where: Base-Base interactions energy: -115.966 where: short stacking energy: -42.618 Base-Backbone interact. energy: -0.408 local terms energy: -67.013517 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.322 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 116 Temperature: 1.221429 Total energy: -158.376750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.376750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.151556 (E_RNA) where: Base-Base interactions energy: -104.089 where: short stacking energy: -31.854 Base-Backbone interact. energy: -0.074 local terms energy: -59.126850 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 4.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.285714 Total energy: -153.380653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.380653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.971120 (E_RNA) where: Base-Base interactions energy: -103.928 where: short stacking energy: -42.362 Base-Backbone interact. energy: 0.560 local terms energy: -54.602645 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 4.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -116.829680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.829680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.301766 (E_RNA) where: Base-Base interactions energy: -68.624 where: short stacking energy: -27.131 Base-Backbone interact. energy: -0.169 local terms energy: -54.509276 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -12.843 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 6.472 (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: 117 Temperature: 0.900000 Total energy: -252.618743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.618743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.753099 (E_RNA) where: Base-Base interactions energy: -166.164 where: short stacking energy: -76.433 Base-Backbone interact. energy: -0.154 local terms energy: -88.375836 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.964286 Total energy: -231.001932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.001932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.561060 (E_RNA) where: Base-Base interactions energy: -148.741 where: short stacking energy: -68.935 Base-Backbone interact. energy: 1.347 local terms energy: -84.167637 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -20.107 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: 3, replica: 1 ===================================== Write number: 117 Temperature: 1.028571 Total energy: -211.275162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.275162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.434277 (E_RNA) where: Base-Base interactions energy: -145.696 where: short stacking energy: -58.686 Base-Backbone interact. energy: -0.206 local terms energy: -65.532193 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -12.615 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.092857 Total energy: -190.668995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.668995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.795602 (E_RNA) where: Base-Base interactions energy: -127.707 where: short stacking energy: -51.706 Base-Backbone interact. energy: -0.653 local terms energy: -64.678361 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -12.033 flat angles C4'-P-C4' energy: -13.133 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 117 Temperature: 1.157143 Total energy: -196.744150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.744150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.058318 (E_RNA) where: Base-Base interactions energy: -139.117 where: short stacking energy: -56.335 Base-Backbone interact. energy: -0.680 local terms energy: -57.261255 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -9.221 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -13.954 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 117 Temperature: 1.221429 Total energy: -184.477536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.477536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.654752 (E_RNA) where: Base-Base interactions energy: -121.258 where: short stacking energy: -46.679 Base-Backbone interact. energy: -0.263 local terms energy: -66.132867 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -13.130 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -7.938 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.285714 Total energy: -151.267941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.267941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.650784 (E_RNA) where: Base-Base interactions energy: -101.716 where: short stacking energy: -47.366 Base-Backbone interact. energy: 2.475 local terms energy: -58.409993 where: bonds (distance) C4'-P energy: -13.151 bonds (distance) P-C4' energy: -13.671 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -6.141 tors. eta vs tors. theta energy: -12.306 Dist. restrs. and SS energy: 6.383 (S_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: 117 Temperature: 1.350000 Total energy: -129.386041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.386041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.108392 (E_RNA) where: Base-Base interactions energy: -84.144 where: short stacking energy: -41.713 Base-Backbone interact. energy: -0.173 local terms energy: -51.791159 where: bonds (distance) C4'-P energy: -7.056 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -4.873 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 6.722 (S_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: 118 Temperature: 0.900000 Total energy: -247.283418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.283418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.509654 (E_RNA) where: Base-Base interactions energy: -159.101 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.461 local terms energy: -89.718298 where: bonds (distance) C4'-P energy: -15.881 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 118 Temperature: 0.964286 Total energy: -234.942699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.942699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.256114 (E_RNA) where: Base-Base interactions energy: -156.977 where: short stacking energy: -72.614 Base-Backbone interact. energy: -0.050 local terms energy: -78.229512 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.028571 Total energy: -227.740615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.740615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.004235 (E_RNA) where: Base-Base interactions energy: -152.680 where: short stacking energy: -65.316 Base-Backbone interact. energy: -0.591 local terms energy: -75.733295 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -15.624 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -16.726 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: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.092857 Total energy: -200.177350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.177350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.403292 (E_RNA) where: Base-Base interactions energy: -125.966 where: short stacking energy: -45.495 Base-Backbone interact. energy: -0.564 local terms energy: -76.375955 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.157143 Total energy: -179.055943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.055943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.357531 (E_RNA) where: Base-Base interactions energy: -114.253 where: short stacking energy: -34.176 Base-Backbone interact. energy: -0.695 local terms energy: -68.408834 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -12.244 Dist. restrs. and SS energy: 4.302 (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: 8 ===================================== Write number: 118 Temperature: 1.221429 Total energy: -189.071743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.071743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.666176 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -46.163 Base-Backbone interact. energy: -0.710 local terms energy: -65.051272 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -12.388 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 118 Temperature: 1.285714 Total energy: -124.855746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.855746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.055746 (E_RNA) where: Base-Base interactions energy: -79.742 where: short stacking energy: -25.618 Base-Backbone interact. energy: 0.049 local terms energy: -54.027720 where: bonds (distance) C4'-P energy: -9.917 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -8.452 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 8.200 (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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -152.521847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.521847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.129685 (E_RNA) where: Base-Base interactions energy: -93.460 where: short stacking energy: -35.693 Base-Backbone interact. energy: -0.167 local terms energy: -62.501769 where: bonds (distance) C4'-P energy: -13.255 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -10.961 Dist. restrs. and SS energy: 3.608 (S_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: 119 Temperature: 0.900000 Total energy: -232.122118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.122118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348308 (E_RNA) where: Base-Base interactions energy: -155.084 where: short stacking energy: -66.138 Base-Backbone interact. energy: -0.390 local terms energy: -77.943985 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.964286 Total energy: -211.260150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.260150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.288760 (E_RNA) where: Base-Base interactions energy: -142.287 where: short stacking energy: -59.796 Base-Backbone interact. energy: 1.513 local terms energy: -70.515371 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -12.719 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -14.776 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: 4 ===================================== Write number: 119 Temperature: 1.028571 Total energy: -232.999404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.999404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.088832 (E_RNA) where: Base-Base interactions energy: -160.609 where: short stacking energy: -68.656 Base-Backbone interact. energy: -0.056 local terms energy: -72.423568 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -10.589 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -20.182 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: 7 ===================================== Write number: 119 Temperature: 1.092857 Total energy: -174.647125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.647125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.574935 (E_RNA) where: Base-Base interactions energy: -111.812 where: short stacking energy: -41.096 Base-Backbone interact. energy: -0.742 local terms energy: -64.021122 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -11.238 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.157143 Total energy: -187.384302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.384302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.413492 (E_RNA) where: Base-Base interactions energy: -122.873 where: short stacking energy: -39.287 Base-Backbone interact. energy: -1.241 local terms energy: -64.131149 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -9.108 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 119 Temperature: 1.221429 Total energy: -183.118538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.118538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.967803 (E_RNA) where: Base-Base interactions energy: -127.763 where: short stacking energy: -45.651 Base-Backbone interact. energy: 0.004 local terms energy: -56.208318 where: bonds (distance) C4'-P energy: -10.883 bonds (distance) P-C4' energy: -12.860 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -9.752 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 119 Temperature: 1.285714 Total energy: -106.187931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.187931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.714940 (E_RNA) where: Base-Base interactions energy: -72.615 where: short stacking energy: -30.021 Base-Backbone interact. energy: -0.807 local terms energy: -41.616375 where: bonds (distance) C4'-P energy: -8.923 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -8.790 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -1.148 Dist. restrs. and SS energy: 8.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -141.606985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.606985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.832140 (E_RNA) where: Base-Base interactions energy: -82.425 where: short stacking energy: -30.624 Base-Backbone interact. energy: -0.365 local terms energy: -65.042574 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -10.121 Dist. restrs. and SS energy: 6.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -246.942641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.942641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.014603 (E_RNA) where: Base-Base interactions energy: -162.110 where: short stacking energy: -68.995 Base-Backbone interact. energy: -0.409 local terms energy: -85.286431 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -22.357 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.964286 Total energy: -220.366179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.366179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.519378 (E_RNA) where: Base-Base interactions energy: -145.126 where: short stacking energy: -54.990 Base-Backbone interact. energy: -0.879 local terms energy: -74.514861 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -12.288 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.028571 Total energy: -233.548571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.548571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.578320 (E_RNA) where: Base-Base interactions energy: -152.712 where: short stacking energy: -69.994 Base-Backbone interact. energy: -0.097 local terms energy: -80.978474 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -17.312 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.092857 Total energy: -192.406914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.406914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.258332 (E_RNA) where: Base-Base interactions energy: -119.782 where: short stacking energy: -43.084 Base-Backbone interact. energy: -0.671 local terms energy: -73.805576 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 1.851 (S_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: 120 Temperature: 1.157143 Total energy: -178.175714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.175714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.850559 (E_RNA) where: Base-Base interactions energy: -122.734 where: short stacking energy: -38.015 Base-Backbone interact. energy: 1.542 local terms energy: -58.658896 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -10.396 flat angles P-C4'-P energy: -5.777 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.221429 Total energy: -177.664155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.664155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.846047 (E_RNA) where: Base-Base interactions energy: -117.556 where: short stacking energy: -37.063 Base-Backbone interact. energy: -0.290 local terms energy: -60.000321 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -8.322 tors. eta vs tors. theta energy: -8.676 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 120 Temperature: 1.285714 Total energy: -130.860263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.860263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.227584 (E_RNA) where: Base-Base interactions energy: -79.808 where: short stacking energy: -30.758 Base-Backbone interact. energy: -0.515 local terms energy: -55.904523 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -12.578 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 5.367 (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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -106.737588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.737588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.356728 (E_RNA) where: Base-Base interactions energy: -67.839 where: short stacking energy: -27.870 Base-Backbone interact. energy: -0.841 local terms energy: -47.676754 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -10.968 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -10.402 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 9.619 (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: 121 Temperature: 0.900000 Total energy: -247.056993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.056993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.101396 (E_RNA) where: Base-Base interactions energy: -162.112 where: short stacking energy: -76.657 Base-Backbone interact. energy: -0.426 local terms energy: -84.591469 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -12.929 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -23.600 Dist. restrs. and SS energy: 0.044 (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: 4 ===================================== Write number: 121 Temperature: 0.964286 Total energy: -238.164206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.164206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.258262 (E_RNA) where: Base-Base interactions energy: -152.450 where: short stacking energy: -62.109 Base-Backbone interact. energy: -0.081 local terms energy: -85.727489 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -18.075 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 121 Temperature: 1.028571 Total energy: -210.241238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.241238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.362735 (E_RNA) where: Base-Base interactions energy: -136.092 where: short stacking energy: -50.956 Base-Backbone interact. energy: -0.356 local terms energy: -73.914776 where: bonds (distance) C4'-P energy: -15.323 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.092857 Total energy: -184.233087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.233087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.848415 (E_RNA) where: Base-Base interactions energy: -125.540 where: short stacking energy: -48.333 Base-Backbone interact. energy: -0.577 local terms energy: -63.227233 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -13.117 flat angles C4'-P-C4' energy: -10.284 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -10.942 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.157143 Total energy: -192.118857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.118857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.684755 (E_RNA) where: Base-Base interactions energy: -132.396 where: short stacking energy: -47.594 Base-Backbone interact. energy: 1.216 local terms energy: -61.585189 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -16.935 flat angles C4'-P-C4' energy: -10.869 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.221429 Total energy: -181.592465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.592465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.832123 (E_RNA) where: Base-Base interactions energy: -118.496 where: short stacking energy: -46.084 Base-Backbone interact. energy: -0.635 local terms energy: -62.701777 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -11.379 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 121 Temperature: 1.285714 Total energy: -126.262408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.262408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.295917 (E_RNA) where: Base-Base interactions energy: -77.858 where: short stacking energy: -22.834 Base-Backbone interact. energy: -0.367 local terms energy: -55.071302 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -15.425 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 7.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -132.622446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.622446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.272868 (E_RNA) where: Base-Base interactions energy: -81.918 where: short stacking energy: -25.720 Base-Backbone interact. energy: 2.386 local terms energy: -57.753731 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -5.317 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -226.987482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.987482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.007561 (E_RNA) where: Base-Base interactions energy: -157.062 where: short stacking energy: -65.724 Base-Backbone interact. energy: -0.083 local terms energy: -70.111583 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -12.831 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -17.413 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.964286 Total energy: -237.224230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.224230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.250341 (E_RNA) where: Base-Base interactions energy: -154.300 where: short stacking energy: -68.773 Base-Backbone interact. energy: -0.282 local terms energy: -82.820680 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -21.231 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.028571 Total energy: -217.089183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.089183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.734191 (E_RNA) where: Base-Base interactions energy: -147.338 where: short stacking energy: -60.640 Base-Backbone interact. energy: -0.345 local terms energy: -70.050995 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -17.572 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.092857 Total energy: -193.490427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.490427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.696919 (E_RNA) where: Base-Base interactions energy: -125.714 where: short stacking energy: -48.767 Base-Backbone interact. energy: 0.143 local terms energy: -69.125711 where: bonds (distance) C4'-P energy: -11.461 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -6.898 tors. eta vs tors. theta energy: -16.891 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: 5, replica: 5 ===================================== Write number: 122 Temperature: 1.157143 Total energy: -204.957859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.957859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.364852 (E_RNA) where: Base-Base interactions energy: -131.874 where: short stacking energy: -49.961 Base-Backbone interact. energy: -0.631 local terms energy: -72.859447 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -14.975 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.221429 Total energy: -181.863578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.863578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.393305 (E_RNA) where: Base-Base interactions energy: -121.808 where: short stacking energy: -40.632 Base-Backbone interact. energy: -0.490 local terms energy: -60.095777 where: bonds (distance) C4'-P energy: -14.622 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -8.372 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 122 Temperature: 1.285714 Total energy: -110.558404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.558404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.986001 (E_RNA) where: Base-Base interactions energy: -57.081 where: short stacking energy: -26.150 Base-Backbone interact. energy: 0.086 local terms energy: -58.990754 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -7.166 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -5.985 Dist. restrs. and SS energy: 5.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -132.582421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.582421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.034177 (E_RNA) where: Base-Base interactions energy: -97.591 where: short stacking energy: -35.768 Base-Backbone interact. energy: -0.513 local terms energy: -40.930496 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -8.256 flat angles C4'-P-C4' energy: -6.615 flat angles P-C4'-P energy: -7.400 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 6.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -245.266979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.266979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.664954 (E_RNA) where: Base-Base interactions energy: -163.434 where: short stacking energy: -69.945 Base-Backbone interact. energy: -0.071 local terms energy: -82.372329 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -19.565 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.964286 Total energy: -219.665482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.665482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.182942 (E_RNA) where: Base-Base interactions energy: -144.575 where: short stacking energy: -60.048 Base-Backbone interact. energy: -0.519 local terms energy: -75.088605 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.028571 Total energy: -215.529612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.529612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.994145 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -59.764 Base-Backbone interact. energy: -0.412 local terms energy: -71.834599 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 123 Temperature: 1.092857 Total energy: -208.653398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.653398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.854519 (E_RNA) where: Base-Base interactions energy: -138.501 where: short stacking energy: -55.946 Base-Backbone interact. energy: -0.624 local terms energy: -69.729906 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -11.322 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.157143 Total energy: -186.252609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.252609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.638816 (E_RNA) where: Base-Base interactions energy: -120.440 where: short stacking energy: -47.709 Base-Backbone interact. energy: -0.365 local terms energy: -66.833250 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -11.412 tors. eta vs tors. theta energy: -10.384 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: 8 ===================================== Write number: 123 Temperature: 1.221429 Total energy: -184.293605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.293605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.070524 (E_RNA) where: Base-Base interactions energy: -122.868 where: short stacking energy: -36.787 Base-Backbone interact. energy: -0.316 local terms energy: -61.886128 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -6.556 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.285714 Total energy: -96.100870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.100870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.495215 (E_RNA) where: Base-Base interactions energy: -59.902 where: short stacking energy: -20.093 Base-Backbone interact. energy: -0.355 local terms energy: -47.237982 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -5.168 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 11.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -131.265063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.265063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.378291 (E_RNA) where: Base-Base interactions energy: -82.403 where: short stacking energy: -29.264 Base-Backbone interact. energy: -0.208 local terms energy: -55.766558 where: bonds (distance) C4'-P energy: -10.112 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.058 tors. eta vs tors. theta energy: -5.549 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: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -238.638439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.638439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.652527 (E_RNA) where: Base-Base interactions energy: -161.365 where: short stacking energy: -68.172 Base-Backbone interact. energy: -0.105 local terms energy: -77.353372 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 124 Temperature: 0.964286 Total energy: -218.968947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.968947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.352683 (E_RNA) where: Base-Base interactions energy: -141.124 where: short stacking energy: -55.034 Base-Backbone interact. energy: -0.615 local terms energy: -77.613145 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -19.053 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -17.688 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: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.028571 Total energy: -231.013747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.013747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.577723 (E_RNA) where: Base-Base interactions energy: -145.192 where: short stacking energy: -68.460 Base-Backbone interact. energy: -0.271 local terms energy: -86.115405 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -17.410 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -19.577 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 124 Temperature: 1.092857 Total energy: -198.849924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.849924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.297345 (E_RNA) where: Base-Base interactions energy: -130.127 where: short stacking energy: -48.769 Base-Backbone interact. energy: -0.524 local terms energy: -68.646993 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -10.135 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: 8 ===================================== Write number: 124 Temperature: 1.157143 Total energy: -186.894789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.894789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.505468 (E_RNA) where: Base-Base interactions energy: -116.404 where: short stacking energy: -44.989 Base-Backbone interact. energy: -0.901 local terms energy: -71.200653 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -10.823 Dist. restrs. and SS energy: 1.611 (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: 7 ===================================== Write number: 124 Temperature: 1.221429 Total energy: -179.198284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.198284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.091618 (E_RNA) where: Base-Base interactions energy: -118.429 where: short stacking energy: -44.117 Base-Backbone interact. energy: 3.817 local terms energy: -65.574369 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -9.289 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.285714 Total energy: -138.394856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.394856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.537847 (E_RNA) where: Base-Base interactions energy: -97.363 where: short stacking energy: -34.688 Base-Backbone interact. energy: -0.046 local terms energy: -47.128385 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 6.143 (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: 124 Temperature: 1.350000 Total energy: -119.123438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.123438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.257555 (E_RNA) where: Base-Base interactions energy: -76.609 where: short stacking energy: -20.477 Base-Backbone interact. energy: 1.644 local terms energy: -52.565797 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 5.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.273 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -239.787399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.787399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.912950 (E_RNA) where: Base-Base interactions energy: -156.067 where: short stacking energy: -68.764 Base-Backbone interact. energy: -0.184 local terms energy: -84.165831 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.964286 Total energy: -219.404242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.404242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.956887 (E_RNA) where: Base-Base interactions energy: -142.682 where: short stacking energy: -61.451 Base-Backbone interact. energy: -0.691 local terms energy: -77.583778 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -11.608 tors. eta vs tors. theta energy: -15.280 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.028571 Total energy: -225.245526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.245526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.291320 (E_RNA) where: Base-Base interactions energy: -148.455 where: short stacking energy: -66.396 Base-Backbone interact. energy: -0.304 local terms energy: -76.719753 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -18.364 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.092857 Total energy: -190.219794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.219794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.284884 (E_RNA) where: Base-Base interactions energy: -128.975 where: short stacking energy: -46.490 Base-Backbone interact. energy: -0.654 local terms energy: -60.656210 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -11.043 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 125 Temperature: 1.157143 Total energy: -185.811161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.811161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.266754 (E_RNA) where: Base-Base interactions energy: -123.608 where: short stacking energy: -47.804 Base-Backbone interact. energy: -0.310 local terms energy: -62.348976 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -5.499 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: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.221429 Total energy: -160.267976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.267976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.246406 (E_RNA) where: Base-Base interactions energy: -107.656 where: short stacking energy: -40.373 Base-Backbone interact. energy: 0.925 local terms energy: -60.515625 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -8.551 Dist. restrs. and SS energy: 6.978 (S_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: 125 Temperature: 1.285714 Total energy: -127.812611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.812611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.805551 (E_RNA) where: Base-Base interactions energy: -76.178 where: short stacking energy: -33.094 Base-Backbone interact. energy: -0.374 local terms energy: -57.253237 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -78.441651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.441651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.210287 (E_RNA) where: Base-Base interactions energy: -40.431 where: short stacking energy: -15.085 Base-Backbone interact. energy: -0.734 local terms energy: -47.115640 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -2.246 tors. eta vs tors. theta energy: 2.079 Dist. restrs. and SS energy: 9.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -221.216140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.216140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.956555 (E_RNA) where: Base-Base interactions energy: -148.588 where: short stacking energy: -62.844 Base-Backbone interact. energy: -0.487 local terms energy: -73.201636 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -16.354 Dist. restrs. and SS energy: 0.740 (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: 4 ===================================== Write number: 126 Temperature: 0.964286 Total energy: -232.353969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.353969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.973624 (E_RNA) where: Base-Base interactions energy: -156.989 where: short stacking energy: -69.072 Base-Backbone interact. energy: -0.051 local terms energy: -77.015809 where: bonds (distance) C4'-P energy: -8.969 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -19.853 Dist. restrs. and SS energy: 0.620 (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: 3 ===================================== Write number: 126 Temperature: 1.028571 Total energy: -219.162121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.162121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.387096 (E_RNA) where: Base-Base interactions energy: -149.218 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.192 local terms energy: -70.366459 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.092857 Total energy: -202.757610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.757610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.897874 (E_RNA) where: Base-Base interactions energy: -133.506 where: short stacking energy: -50.863 Base-Backbone interact. energy: -0.204 local terms energy: -69.188634 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -19.050 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -13.366 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 126 Temperature: 1.157143 Total energy: -178.038453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.038453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.285098 (E_RNA) where: Base-Base interactions energy: -123.357 where: short stacking energy: -44.463 Base-Backbone interact. energy: -0.493 local terms energy: -54.435214 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -8.165 flat angles C4'-P-C4' energy: -9.485 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -11.802 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: 126 Temperature: 1.221429 Total energy: -170.262662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.262662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.710515 (E_RNA) where: Base-Base interactions energy: -112.318 where: short stacking energy: -39.577 Base-Backbone interact. energy: -0.187 local terms energy: -59.205817 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -4.680 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -9.409 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.285714 Total energy: -111.288824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.288824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.863168 (E_RNA) where: Base-Base interactions energy: -68.943 where: short stacking energy: -25.053 Base-Backbone interact. energy: -0.789 local terms energy: -48.502647 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: 1.632 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 5.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -97.938004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.938004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.239242 (E_RNA) where: Base-Base interactions energy: -59.125 where: short stacking energy: -16.903 Base-Backbone interact. energy: 0.271 local terms energy: -46.696039 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -8.409 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 7.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -215.516877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.516877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.594794 (E_RNA) where: Base-Base interactions energy: -141.877 where: short stacking energy: -52.513 Base-Backbone interact. energy: -0.449 local terms energy: -74.899574 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.964286 Total energy: -235.681450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.681450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.636592 (E_RNA) where: Base-Base interactions energy: -154.002 where: short stacking energy: -68.499 Base-Backbone interact. energy: -0.084 local terms energy: -82.550025 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -21.430 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: 3, replica: 3 ===================================== Write number: 127 Temperature: 1.028571 Total energy: -226.807285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.807285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.143221 (E_RNA) where: Base-Base interactions energy: -150.736 where: short stacking energy: -62.658 Base-Backbone interact. energy: 0.124 local terms energy: -77.652429 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -18.370 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 127 Temperature: 1.092857 Total energy: -200.607777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.607777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.820638 (E_RNA) where: Base-Base interactions energy: -136.373 where: short stacking energy: -51.334 Base-Backbone interact. energy: -0.337 local terms energy: -64.111331 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -7.547 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 127 Temperature: 1.157143 Total energy: -166.516961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.516961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.125449 (E_RNA) where: Base-Base interactions energy: -109.724 where: short stacking energy: -40.538 Base-Backbone interact. energy: -0.666 local terms energy: -60.735722 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -8.770 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 127 Temperature: 1.221429 Total energy: -138.419350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.419350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.376421 (E_RNA) where: Base-Base interactions energy: -90.494 where: short stacking energy: -41.616 Base-Backbone interact. energy: -1.059 local terms energy: -53.969331 where: bonds (distance) C4'-P energy: -9.796 bonds (distance) P-C4' energy: -10.547 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -5.599 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 127 Temperature: 1.285714 Total energy: -165.716247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.716247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.844501 (E_RNA) where: Base-Base interactions energy: -105.342 where: short stacking energy: -41.446 Base-Backbone interact. energy: -0.164 local terms energy: -63.256379 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -100.394863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.394863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.017857 (E_RNA) where: Base-Base interactions energy: -70.397 where: short stacking energy: -25.801 Base-Backbone interact. energy: -0.734 local terms energy: -44.887257 where: bonds (distance) C4'-P energy: -8.069 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -1.940 Dist. restrs. and SS energy: 15.623 (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: 4 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -247.720437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.720437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.961265 (E_RNA) where: Base-Base interactions energy: -161.870 where: short stacking energy: -72.938 Base-Backbone interact. energy: -0.035 local terms energy: -86.521861 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.964286 Total energy: -213.170619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.170619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.430390 (E_RNA) where: Base-Base interactions energy: -135.722 where: short stacking energy: -51.144 Base-Backbone interact. energy: -0.538 local terms energy: -79.393090 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -10.962 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 128 Temperature: 1.028571 Total energy: -207.785594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.785594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.076766 (E_RNA) where: Base-Base interactions energy: -137.170 where: short stacking energy: -57.857 Base-Backbone interact. energy: -0.280 local terms energy: -70.626287 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -13.393 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -14.621 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 128 Temperature: 1.092857 Total energy: -220.201416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.201416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008292 (E_RNA) where: Base-Base interactions energy: -139.984 where: short stacking energy: -56.489 Base-Backbone interact. energy: -0.615 local terms energy: -80.408759 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -21.492 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 128 Temperature: 1.157143 Total energy: -161.566555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.566555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.568769 (E_RNA) where: Base-Base interactions energy: -96.405 where: short stacking energy: -41.863 Base-Backbone interact. energy: -0.595 local terms energy: -70.088009 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.221429 Total energy: -184.993479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.993479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.529697 (E_RNA) where: Base-Base interactions energy: -121.886 where: short stacking energy: -43.791 Base-Backbone interact. energy: -0.668 local terms energy: -62.975454 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -9.694 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.285714 Total energy: -142.223620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.223620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.923814 (E_RNA) where: Base-Base interactions energy: -83.848 where: short stacking energy: -28.595 Base-Backbone interact. energy: -0.123 local terms energy: -62.953343 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -6.699 Dist. restrs. and SS energy: 4.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -123.229495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.229495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.146721 (E_RNA) where: Base-Base interactions energy: -86.534 where: short stacking energy: -30.713 Base-Backbone interact. energy: 0.976 local terms energy: -44.588336 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -13.059 flat angles C4'-P-C4' energy: -5.485 flat angles P-C4'-P energy: -8.676 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 6.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -235.062560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.062560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.299846 (E_RNA) where: Base-Base interactions energy: -156.570 where: short stacking energy: -70.256 Base-Backbone interact. energy: 2.046 local terms energy: -82.108285 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -18.049 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.964286 Total energy: -214.732929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.732929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.025660 (E_RNA) where: Base-Base interactions energy: -144.220 where: short stacking energy: -65.816 Base-Backbone interact. energy: -0.215 local terms energy: -70.590761 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -13.885 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.028571 Total energy: -209.878696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.878696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.354889 (E_RNA) where: Base-Base interactions energy: -140.368 where: short stacking energy: -61.588 Base-Backbone interact. energy: -0.359 local terms energy: -71.227301 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -14.910 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 129 Temperature: 1.092857 Total energy: -217.408678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.408678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.408678 (E_RNA) where: Base-Base interactions energy: -151.515 where: short stacking energy: -62.564 Base-Backbone interact. energy: -0.333 local terms energy: -65.567888 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (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: 6 ===================================== Write number: 129 Temperature: 1.157143 Total energy: -168.412957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.412957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.285625 (E_RNA) where: Base-Base interactions energy: -106.822 where: short stacking energy: -47.114 Base-Backbone interact. energy: -0.665 local terms energy: -64.839465 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -13.050 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.221429 Total energy: -197.460131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.460131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.106037 (E_RNA) where: Base-Base interactions energy: -128.859 where: short stacking energy: -51.200 Base-Backbone interact. energy: -0.057 local terms energy: -69.190203 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -9.580 tors. eta vs tors. theta energy: -12.961 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.285714 Total energy: -167.300634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.300634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.419309 (E_RNA) where: Base-Base interactions energy: -106.666 where: short stacking energy: -34.784 Base-Backbone interact. energy: 0.311 local terms energy: -67.063952 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 6.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -126.456501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.456501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.873376 (E_RNA) where: Base-Base interactions energy: -78.145 where: short stacking energy: -32.360 Base-Backbone interact. energy: 0.579 local terms energy: -52.419649 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -8.773 flat angles P-C4'-P energy: -7.772 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -239.299555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.299555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.841543 (E_RNA) where: Base-Base interactions energy: -154.901 where: short stacking energy: -73.585 Base-Backbone interact. energy: -0.035 local terms energy: -84.905938 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -18.744 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -18.682 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: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.964286 Total energy: -216.870877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.870877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.184457 (E_RNA) where: Base-Base interactions energy: -147.054 where: short stacking energy: -63.625 Base-Backbone interact. energy: -0.317 local terms energy: -69.813115 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 130 Temperature: 1.028571 Total energy: -219.176925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.176925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.029769 (E_RNA) where: Base-Base interactions energy: -148.806 where: short stacking energy: -66.259 Base-Backbone interact. energy: 1.528 local terms energy: -72.750779 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -10.670 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -18.093 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 130 Temperature: 1.092857 Total energy: -199.077185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.077185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.522192 (E_RNA) where: Base-Base interactions energy: -133.329 where: short stacking energy: -49.169 Base-Backbone interact. energy: -0.609 local terms energy: -66.892046 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -7.834 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -13.113 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.157143 Total energy: -184.856959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.856959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.266044 (E_RNA) where: Base-Base interactions energy: -121.805 where: short stacking energy: -56.185 Base-Backbone interact. energy: 1.268 local terms energy: -69.035266 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -16.167 Dist. restrs. and SS energy: 2.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 130 Temperature: 1.221429 Total energy: -173.832706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.832706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.608645 (E_RNA) where: Base-Base interactions energy: -104.996 where: short stacking energy: -29.241 Base-Backbone interact. energy: -0.778 local terms energy: -68.835248 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -7.858 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: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.285714 Total energy: -165.715668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.715668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.589624 (E_RNA) where: Base-Base interactions energy: -103.151 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.101 local terms energy: -65.337680 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -12.909 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -10.723 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: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -108.975233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.975233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.956366 (E_RNA) where: Base-Base interactions energy: -73.945 where: short stacking energy: -25.567 Base-Backbone interact. energy: 0.024 local terms energy: -47.035203 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -10.601 flat angles C4'-P-C4' energy: -12.812 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: 0.927 Dist. restrs. and SS energy: 11.981 (S_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: 131 Temperature: 0.900000 Total energy: -246.247017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.247017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.411852 (E_RNA) where: Base-Base interactions energy: -164.468 where: short stacking energy: -75.163 Base-Backbone interact. energy: -0.013 local terms energy: -81.946337 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -17.926 Dist. restrs. and SS energy: 0.165 (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: 3 ===================================== Write number: 131 Temperature: 0.964286 Total energy: -237.430191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.430191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.602953 (E_RNA) where: Base-Base interactions energy: -156.092 where: short stacking energy: -66.157 Base-Backbone interact. energy: -0.288 local terms energy: -81.222878 where: bonds (distance) C4'-P energy: -13.106 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -20.283 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.028571 Total energy: -193.884345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.884345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.243292 (E_RNA) where: Base-Base interactions energy: -124.651 where: short stacking energy: -39.225 Base-Backbone interact. energy: -0.304 local terms energy: -69.872566 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -12.457 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.092857 Total energy: -174.161908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.161908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.605890 (E_RNA) where: Base-Base interactions energy: -123.796 where: short stacking energy: -48.971 Base-Backbone interact. energy: -0.444 local terms energy: -54.802931 where: bonds (distance) C4'-P energy: -10.688 bonds (distance) P-C4' energy: -9.766 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -12.181 Dist. restrs. and SS energy: 2.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.157143 Total energy: -189.677488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.677488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.981088 (E_RNA) where: Base-Base interactions energy: -137.170 where: short stacking energy: -49.972 Base-Backbone interact. energy: -0.476 local terms energy: -53.335428 where: bonds (distance) C4'-P energy: -9.960 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -1.224 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 131 Temperature: 1.221429 Total energy: -170.510709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.510709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.188395 (E_RNA) where: Base-Base interactions energy: -112.604 where: short stacking energy: -43.612 Base-Backbone interact. energy: -0.122 local terms energy: -60.462959 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -16.358 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 131 Temperature: 1.285714 Total energy: -181.649562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.649562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.371784 (E_RNA) where: Base-Base interactions energy: -118.252 where: short stacking energy: -38.346 Base-Backbone interact. energy: -0.548 local terms energy: -63.572111 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -13.751 flat angles C4'-P-C4' energy: -16.303 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -125.019180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.019180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.749203 (E_RNA) where: Base-Base interactions energy: -76.101 where: short stacking energy: -28.206 Base-Backbone interact. energy: 0.041 local terms energy: -53.873279 where: bonds (distance) C4'-P energy: -14.884 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -10.772 flat angles P-C4'-P energy: -5.426 tors. eta vs tors. theta energy: -3.802 Dist. restrs. and SS energy: 3.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -244.386020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.386020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.528214 (E_RNA) where: Base-Base interactions energy: -168.100 where: short stacking energy: -74.293 Base-Backbone interact. energy: -0.016 local terms energy: -76.412232 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -9.581 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.964286 Total energy: -225.863993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.863993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.156841 (E_RNA) where: Base-Base interactions energy: -142.066 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.285 local terms energy: -83.805508 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -17.371 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.028571 Total energy: -181.647522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.647522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.681814 (E_RNA) where: Base-Base interactions energy: -113.791 where: short stacking energy: -41.597 Base-Backbone interact. energy: -0.479 local terms energy: -71.104724 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -12.594 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 132 Temperature: 1.092857 Total energy: -202.713073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.713073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.185622 (E_RNA) where: Base-Base interactions energy: -133.632 where: short stacking energy: -52.747 Base-Backbone interact. energy: -0.496 local terms energy: -69.057895 where: bonds (distance) C4'-P energy: -7.922 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -11.733 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 132 Temperature: 1.157143 Total energy: -196.517984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.517984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.951527 (E_RNA) where: Base-Base interactions energy: -131.194 where: short stacking energy: -51.424 Base-Backbone interact. energy: -0.482 local terms energy: -65.774008 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 132 Temperature: 1.221429 Total energy: -171.662076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.662076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.590067 (E_RNA) where: Base-Base interactions energy: -113.721 where: short stacking energy: -41.221 Base-Backbone interact. energy: 0.189 local terms energy: -63.057636 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -7.442 Dist. restrs. and SS energy: 4.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 132 Temperature: 1.285714 Total energy: -182.024823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.024823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.121000 (E_RNA) where: Base-Base interactions energy: -124.648 where: short stacking energy: -49.821 Base-Backbone interact. energy: -0.457 local terms energy: -57.015943 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -7.368 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -8.902 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -134.888401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.888401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.318410 (E_RNA) where: Base-Base interactions energy: -88.759 where: short stacking energy: -27.976 Base-Backbone interact. energy: 1.055 local terms energy: -51.204032 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -235.322682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.322682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.383237 (E_RNA) where: Base-Base interactions energy: -152.655 where: short stacking energy: -68.016 Base-Backbone interact. energy: -0.084 local terms energy: -82.645056 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -17.815 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: 3 ===================================== Write number: 133 Temperature: 0.964286 Total energy: -236.258190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.258190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.922140 (E_RNA) where: Base-Base interactions energy: -155.862 where: short stacking energy: -67.217 Base-Backbone interact. energy: -0.311 local terms energy: -80.749775 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -19.978 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: 3, replica: 6 ===================================== Write number: 133 Temperature: 1.028571 Total energy: -182.561129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.561129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.959866 (E_RNA) where: Base-Base interactions energy: -105.591 where: short stacking energy: -40.054 Base-Backbone interact. energy: -0.278 local terms energy: -80.430545 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -14.836 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 133 Temperature: 1.092857 Total energy: -183.978922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.978922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.158725 (E_RNA) where: Base-Base interactions energy: -130.423 where: short stacking energy: -46.256 Base-Backbone interact. energy: 3.053 local terms energy: -56.788088 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -12.134 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -2.556 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.157143 Total energy: -192.637265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.637265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.236442 (E_RNA) where: Base-Base interactions energy: -122.945 where: short stacking energy: -48.729 Base-Backbone interact. energy: -0.346 local terms energy: -69.945104 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -13.029 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: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.221429 Total energy: -171.091810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.091810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.766334 (E_RNA) where: Base-Base interactions energy: -121.486 where: short stacking energy: -41.957 Base-Backbone interact. energy: 0.193 local terms energy: -54.473735 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -9.732 flat angles P-C4'-P energy: -9.009 tors. eta vs tors. theta energy: -6.946 Dist. restrs. and SS energy: 4.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 133 Temperature: 1.285714 Total energy: -174.499714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.499714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.091574 (E_RNA) where: Base-Base interactions energy: -115.542 where: short stacking energy: -46.682 Base-Backbone interact. energy: -0.374 local terms energy: -60.175343 where: bonds (distance) C4'-P energy: -8.195 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -7.587 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -122.216521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.216521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.905680 (E_RNA) where: Base-Base interactions energy: -76.355 where: short stacking energy: -24.462 Base-Backbone interact. energy: -0.095 local terms energy: -50.455627 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -11.677 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -1.938 Dist. restrs. and SS energy: 4.689 (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: 134 Temperature: 0.900000 Total energy: -239.095718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.095718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.410508 (E_RNA) where: Base-Base interactions energy: -161.144 where: short stacking energy: -74.584 Base-Backbone interact. energy: -0.454 local terms energy: -77.812106 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -17.632 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: 4 ===================================== Write number: 134 Temperature: 0.964286 Total energy: -234.407161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.407161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.549546 (E_RNA) where: Base-Base interactions energy: -159.080 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.001 local terms energy: -77.747928 where: bonds (distance) C4'-P energy: -11.298 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.028571 Total energy: -208.632618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.632618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.878843 (E_RNA) where: Base-Base interactions energy: -140.397 where: short stacking energy: -52.636 Base-Backbone interact. energy: -0.788 local terms energy: -67.694566 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -1.849 tors. eta vs tors. theta energy: -15.372 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.092857 Total energy: -176.456411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.456411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.966145 (E_RNA) where: Base-Base interactions energy: -109.869 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.607 local terms energy: -70.644867 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.157143 Total energy: -191.024556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.024556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.040616 (E_RNA) where: Base-Base interactions energy: -128.890 where: short stacking energy: -46.445 Base-Backbone interact. energy: -0.481 local terms energy: -61.670401 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -8.313 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.221429 Total energy: -162.982426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.982426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.077828 (E_RNA) where: Base-Base interactions energy: -111.031 where: short stacking energy: -45.581 Base-Backbone interact. energy: -0.171 local terms energy: -56.875689 where: bonds (distance) C4'-P energy: -8.538 bonds (distance) P-C4' energy: -8.090 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -5.955 tors. eta vs tors. theta energy: -15.848 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.285714 Total energy: -200.691644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.691644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.156033 (E_RNA) where: Base-Base interactions energy: -133.823 where: short stacking energy: -59.304 Base-Backbone interact. energy: -0.686 local terms energy: -66.647709 where: bonds (distance) C4'-P energy: -9.583 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -13.332 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -110.345983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.345983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.755732 (E_RNA) where: Base-Base interactions energy: -69.573 where: short stacking energy: -20.314 Base-Backbone interact. energy: -0.586 local terms energy: -47.826528 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -6.796 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 7.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -228.401655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.401655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.451554 (E_RNA) where: Base-Base interactions energy: -148.774 where: short stacking energy: -60.599 Base-Backbone interact. energy: -0.423 local terms energy: -79.254844 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -16.698 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.964286 Total energy: -212.226869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.226869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.489572 (E_RNA) where: Base-Base interactions energy: -132.258 where: short stacking energy: -54.450 Base-Backbone interact. energy: -0.761 local terms energy: -79.470559 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -8.285 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.028571 Total energy: -230.862917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.862917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.106113 (E_RNA) where: Base-Base interactions energy: -144.886 where: short stacking energy: -62.096 Base-Backbone interact. energy: -0.000 local terms energy: -86.239912 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.243 (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: 5 ===================================== Write number: 135 Temperature: 1.092857 Total energy: -200.446478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.446478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.969652 (E_RNA) where: Base-Base interactions energy: -128.295 where: short stacking energy: -47.460 Base-Backbone interact. energy: -0.376 local terms energy: -72.298927 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -13.584 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: 5, replica: 6 ===================================== Write number: 135 Temperature: 1.157143 Total energy: -177.935218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.935218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.684689 (E_RNA) where: Base-Base interactions energy: -113.434 where: short stacking energy: -41.323 Base-Backbone interact. energy: -0.141 local terms energy: -65.150293 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -10.528 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -10.525 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 135 Temperature: 1.221429 Total energy: -190.383756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.383756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.813764 (E_RNA) where: Base-Base interactions energy: -122.374 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.918 local terms energy: -67.521872 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: -14.176 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.285714 Total energy: -163.621422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.621422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.193980 (E_RNA) where: Base-Base interactions energy: -101.490 where: short stacking energy: -44.161 Base-Backbone interact. energy: -0.045 local terms energy: -63.659660 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -4.294 tors. eta vs tors. theta energy: -14.195 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -118.477254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.477254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.891362 (E_RNA) where: Base-Base interactions energy: -82.400 where: short stacking energy: -29.725 Base-Backbone interact. energy: -0.144 local terms energy: -41.346957 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -11.963 flat angles C4'-P-C4' energy: -7.780 flat angles P-C4'-P energy: -3.233 tors. eta vs tors. theta energy: -5.605 Dist. restrs. and SS energy: 5.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -220.941904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.941904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.513643 (E_RNA) where: Base-Base interactions energy: -138.654 where: short stacking energy: -57.194 Base-Backbone interact. energy: -0.947 local terms energy: -81.912263 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -18.721 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.964286 Total energy: -227.316824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.316824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.428946 (E_RNA) where: Base-Base interactions energy: -150.050 where: short stacking energy: -65.598 Base-Backbone interact. energy: -0.385 local terms energy: -76.993332 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -16.602 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.028571 Total energy: -228.897561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.897561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.052770 (E_RNA) where: Base-Base interactions energy: -157.742 where: short stacking energy: -69.027 Base-Backbone interact. energy: -0.024 local terms energy: -71.286942 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -10.356 tors. eta vs tors. theta energy: -21.072 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: 5 ===================================== Write number: 136 Temperature: 1.092857 Total energy: -196.148736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.148736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.388160 (E_RNA) where: Base-Base interactions energy: -132.359 where: short stacking energy: -47.531 Base-Backbone interact. energy: -0.640 local terms energy: -63.388869 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.157143 Total energy: -175.311772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.311772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.911471 (E_RNA) where: Base-Base interactions energy: -112.631 where: short stacking energy: -38.593 Base-Backbone interact. energy: 0.541 local terms energy: -65.821605 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 2.600 (S_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: 136 Temperature: 1.221429 Total energy: -165.859906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.859906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.115163 (E_RNA) where: Base-Base interactions energy: -112.246 where: short stacking energy: -39.361 Base-Backbone interact. energy: 0.531 local terms energy: -58.400196 where: bonds (distance) C4'-P energy: -11.655 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 136 Temperature: 1.285714 Total energy: -166.974466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.974466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.532138 (E_RNA) where: Base-Base interactions energy: -111.160 where: short stacking energy: -45.474 Base-Backbone interact. energy: -0.104 local terms energy: -58.267996 where: bonds (distance) C4'-P energy: -11.664 bonds (distance) P-C4' energy: -13.601 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -10.506 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -123.802112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.802112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.929262 (E_RNA) where: Base-Base interactions energy: -71.862 where: short stacking energy: -35.122 Base-Backbone interact. energy: -0.489 local terms energy: -61.578334 where: bonds (distance) C4'-P energy: -12.534 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -8.349 Dist. restrs. and SS energy: 10.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -223.064841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.064841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.234064 (E_RNA) where: Base-Base interactions energy: -142.862 where: short stacking energy: -57.977 Base-Backbone interact. energy: -0.216 local terms energy: -80.155895 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.964286 Total energy: -219.449428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.449428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.945470 (E_RNA) where: Base-Base interactions energy: -151.129 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.268 local terms energy: -70.074857 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -8.272 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.028571 Total energy: -225.762955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.762955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.436759 (E_RNA) where: Base-Base interactions energy: -150.076 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.086 local terms energy: -76.776376 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -12.915 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -23.271 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.092857 Total energy: -203.875585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.875585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.053589 (E_RNA) where: Base-Base interactions energy: -130.024 where: short stacking energy: -50.125 Base-Backbone interact. energy: -0.497 local terms energy: -73.532461 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.157143 Total energy: -160.696615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.696615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.939825 (E_RNA) where: Base-Base interactions energy: -96.765 where: short stacking energy: -39.986 Base-Backbone interact. energy: -0.674 local terms energy: -72.500243 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -9.725 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: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.221429 Total energy: -178.710513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.710513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.078428 (E_RNA) where: Base-Base interactions energy: -113.781 where: short stacking energy: -46.079 Base-Backbone interact. energy: -0.667 local terms energy: -66.631096 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -9.370 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 137 Temperature: 1.285714 Total energy: -175.564461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.564461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.797473 (E_RNA) where: Base-Base interactions energy: -124.150 where: short stacking energy: -48.700 Base-Backbone interact. energy: 1.010 local terms energy: -55.878056 where: bonds (distance) C4'-P energy: -8.966 bonds (distance) P-C4' energy: -8.543 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -109.608509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.608509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.430053 (E_RNA) where: Base-Base interactions energy: -67.442 where: short stacking energy: -41.753 Base-Backbone interact. energy: 1.178 local terms energy: -58.867101 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -14.440 flat angles C4'-P-C4' energy: -11.928 flat angles P-C4'-P energy: -4.331 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -224.019152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.019152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.366395 (E_RNA) where: Base-Base interactions energy: -151.234 where: short stacking energy: -69.206 Base-Backbone interact. energy: 0.472 local terms energy: -73.802299 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -16.616 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.964286 Total energy: -214.517272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.517272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.999461 (E_RNA) where: Base-Base interactions energy: -135.390 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.922 local terms energy: -78.687193 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -15.155 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: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.028571 Total energy: -235.655302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.655302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.684871 (E_RNA) where: Base-Base interactions energy: -159.559 where: short stacking energy: -69.608 Base-Backbone interact. energy: -0.083 local terms energy: -76.409062 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -12.320 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -19.007 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.092857 Total energy: -201.215339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.215339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.508121 (E_RNA) where: Base-Base interactions energy: -135.228 where: short stacking energy: -50.188 Base-Backbone interact. energy: -0.858 local terms energy: -65.422081 where: bonds (distance) C4'-P energy: -15.433 bonds (distance) P-C4' energy: -14.616 flat angles C4'-P-C4' energy: -9.985 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 138 Temperature: 1.157143 Total energy: -199.990593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.990593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.444447 (E_RNA) where: Base-Base interactions energy: -134.787 where: short stacking energy: -54.218 Base-Backbone interact. energy: -0.208 local terms energy: -65.449447 where: bonds (distance) C4'-P energy: -7.377 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -16.598 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: 6 ===================================== Write number: 138 Temperature: 1.221429 Total energy: -163.932820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.932820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.754405 (E_RNA) where: Base-Base interactions energy: -114.060 where: short stacking energy: -46.853 Base-Backbone interact. energy: -0.905 local terms energy: -56.789542 where: bonds (distance) C4'-P energy: -10.655 bonds (distance) P-C4' energy: -11.030 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 7.822 (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: 2 ===================================== Write number: 138 Temperature: 1.285714 Total energy: -175.634169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.634169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.482481 (E_RNA) where: Base-Base interactions energy: -114.618 where: short stacking energy: -47.603 Base-Backbone interact. energy: -0.041 local terms energy: -65.429962 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -13.989 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -112.225593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.225593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.575170 (E_RNA) where: Base-Base interactions energy: -74.923 where: short stacking energy: -28.895 Base-Backbone interact. energy: -1.546 local terms energy: -45.105982 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -8.765 flat angles P-C4'-P energy: -3.279 tors. eta vs tors. theta energy: -3.583 Dist. restrs. and SS energy: 9.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -229.515359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.515359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.041377 (E_RNA) where: Base-Base interactions energy: -154.609 where: short stacking energy: -72.135 Base-Backbone interact. energy: -0.144 local terms energy: -75.289877 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -11.941 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.964286 Total energy: -232.865413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.865413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.722375 (E_RNA) where: Base-Base interactions energy: -149.474 where: short stacking energy: -71.353 Base-Backbone interact. energy: -0.032 local terms energy: -85.080203 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.028571 Total energy: -205.210046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.210046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.660681 (E_RNA) where: Base-Base interactions energy: -128.619 where: short stacking energy: -49.521 Base-Backbone interact. energy: -1.114 local terms energy: -75.926835 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -10.118 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.092857 Total energy: -186.988404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.988404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.536024 (E_RNA) where: Base-Base interactions energy: -125.670 where: short stacking energy: -52.681 Base-Backbone interact. energy: -0.308 local terms energy: -62.557575 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -16.149 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 1.548 (S_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: 139 Temperature: 1.157143 Total energy: -198.783921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.783921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.238498 (E_RNA) where: Base-Base interactions energy: -128.042 where: short stacking energy: -45.889 Base-Backbone interact. energy: -1.014 local terms energy: -70.182914 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -9.991 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: 6, replica: 2 ===================================== Write number: 139 Temperature: 1.221429 Total energy: -208.436386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.436386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.864047 (E_RNA) where: Base-Base interactions energy: -136.412 where: short stacking energy: -51.982 Base-Backbone interact. energy: -0.008 local terms energy: -75.444305 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 3.428 (S_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: 139 Temperature: 1.285714 Total energy: -119.670799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.670799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.656025 (E_RNA) where: Base-Base interactions energy: -76.249 where: short stacking energy: -32.224 Base-Backbone interact. energy: 0.080 local terms energy: -59.683779 where: bonds (distance) C4'-P energy: -9.919 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -8.322 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.197 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -122.341009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.341009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.278592 (E_RNA) where: Base-Base interactions energy: -83.265 where: short stacking energy: -28.072 Base-Backbone interact. energy: -0.991 local terms energy: -42.846922 where: bonds (distance) C4'-P energy: -6.491 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -6.394 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -1.277 Dist. restrs. and SS energy: 3.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -236.877325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.877325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.899382 (E_RNA) where: Base-Base interactions energy: -157.688 where: short stacking energy: -70.655 Base-Backbone interact. energy: -0.016 local terms energy: -81.081265 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.885 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.964286 Total energy: -231.791070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.791070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.413490 (E_RNA) where: Base-Base interactions energy: -154.552 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.257 local terms energy: -77.604382 where: bonds (distance) C4'-P energy: -14.188 bonds (distance) P-C4' energy: -14.024 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.028571 Total energy: -192.852211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.852211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.333635 (E_RNA) where: Base-Base interactions energy: -120.824 where: short stacking energy: -46.122 Base-Backbone interact. energy: 0.112 local terms energy: -72.621453 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -8.090 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.092857 Total energy: -189.608673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.608673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.723053 (E_RNA) where: Base-Base interactions energy: -131.940 where: short stacking energy: -49.551 Base-Backbone interact. energy: -1.475 local terms energy: -56.308095 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -7.987 flat angles P-C4'-P energy: -6.375 tors. eta vs tors. theta energy: -12.996 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.157143 Total energy: -197.201526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.201526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314227 (E_RNA) where: Base-Base interactions energy: -133.182 where: short stacking energy: -50.065 Base-Backbone interact. energy: -0.464 local terms energy: -63.668654 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 140 Temperature: 1.221429 Total energy: -179.335074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.335074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.301552 (E_RNA) where: Base-Base interactions energy: -113.610 where: short stacking energy: -45.656 Base-Backbone interact. energy: -0.003 local terms energy: -71.688424 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.285714 Total energy: -139.535273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.535273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.746192 (E_RNA) where: Base-Base interactions energy: -91.603 where: short stacking energy: -32.013 Base-Backbone interact. energy: -0.264 local terms energy: -53.198685 where: bonds (distance) C4'-P energy: -6.889 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -4.815 tors. eta vs tors. theta energy: -9.446 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -111.284519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.284519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.836719 (E_RNA) where: Base-Base interactions energy: -75.425 where: short stacking energy: -29.087 Base-Backbone interact. energy: -0.761 local terms energy: -44.430095 where: bonds (distance) C4'-P energy: -6.195 bonds (distance) P-C4' energy: -11.159 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 8.552 (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: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -235.063231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.063231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139564 (E_RNA) where: Base-Base interactions energy: -158.193 where: short stacking energy: -72.892 Base-Backbone interact. energy: -0.032 local terms energy: -77.891623 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -19.207 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.964286 Total energy: -223.205390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.205390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.600331 (E_RNA) where: Base-Base interactions energy: -146.892 where: short stacking energy: -62.819 Base-Backbone interact. energy: -0.024 local terms energy: -76.857388 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.395 (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: 141 Temperature: 1.028571 Total energy: -192.552920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.552920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.879912 (E_RNA) where: Base-Base interactions energy: -130.266 where: short stacking energy: -52.306 Base-Backbone interact. energy: -0.200 local terms energy: -62.414662 where: bonds (distance) C4'-P energy: -12.577 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -11.783 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -15.788 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.092857 Total energy: -213.024411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.024411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.237059 (E_RNA) where: Base-Base interactions energy: -143.479 where: short stacking energy: -53.841 Base-Backbone interact. energy: 1.569 local terms energy: -71.326865 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -11.389 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 141 Temperature: 1.157143 Total energy: -193.723759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.723759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.077003 (E_RNA) where: Base-Base interactions energy: -136.211 where: short stacking energy: -48.746 Base-Backbone interact. energy: -1.520 local terms energy: -56.346166 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -8.580 flat angles P-C4'-P energy: -6.629 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.221429 Total energy: -160.434025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.434025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.245537 (E_RNA) where: Base-Base interactions energy: -104.631 where: short stacking energy: -34.810 Base-Backbone interact. energy: -0.287 local terms energy: -58.427978 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -8.318 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 141 Temperature: 1.285714 Total energy: -157.744397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.744397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.500503 (E_RNA) where: Base-Base interactions energy: -100.414 where: short stacking energy: -39.494 Base-Backbone interact. energy: 1.956 local terms energy: -62.042748 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -7.759 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -120.070587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.070587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.762851 (E_RNA) where: Base-Base interactions energy: -75.955 where: short stacking energy: -27.470 Base-Backbone interact. energy: -0.948 local terms energy: -52.634870 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -8.512 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -0.434 Dist. restrs. and SS energy: 8.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -238.430938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.430938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.611894 (E_RNA) where: Base-Base interactions energy: -157.924 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.038 local terms energy: -81.399053 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -19.849 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.964286 Total energy: -203.324539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.324539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.470059 (E_RNA) where: Base-Base interactions energy: -125.920 where: short stacking energy: -48.379 Base-Backbone interact. energy: -0.254 local terms energy: -78.798159 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -12.395 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.028571 Total energy: -205.889478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.889478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.174315 (E_RNA) where: Base-Base interactions energy: -130.794 where: short stacking energy: -53.067 Base-Backbone interact. energy: -0.767 local terms energy: -74.613270 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -10.099 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: 8 ===================================== Write number: 142 Temperature: 1.092857 Total energy: -195.034164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.034164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.320903 (E_RNA) where: Base-Base interactions energy: -127.641 where: short stacking energy: -48.489 Base-Backbone interact. energy: -0.073 local terms energy: -68.502062 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.895 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.157143 Total energy: -194.749217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.749217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.718137 (E_RNA) where: Base-Base interactions energy: -124.354 where: short stacking energy: -46.974 Base-Backbone interact. energy: -0.888 local terms energy: -70.476204 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -14.119 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.221429 Total energy: -142.404121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.404121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.129097 (E_RNA) where: Base-Base interactions energy: -91.401 where: short stacking energy: -28.146 Base-Backbone interact. energy: 0.037 local terms energy: -53.765483 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -6.726 tors. eta vs tors. theta energy: -0.859 Dist. restrs. and SS energy: 2.725 (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: 2 ===================================== Write number: 142 Temperature: 1.285714 Total energy: -157.223958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.223958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.588209 (E_RNA) where: Base-Base interactions energy: -97.680 where: short stacking energy: -35.105 Base-Backbone interact. energy: -0.038 local terms energy: -69.154585 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 9.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -101.322584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.322584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.608748 (E_RNA) where: Base-Base interactions energy: -66.645 where: short stacking energy: -26.981 Base-Backbone interact. energy: 2.459 local terms energy: -51.140241 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -1.159 Dist. restrs. and SS energy: 12.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -238.406071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.406071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.538571 (E_RNA) where: Base-Base interactions energy: -156.137 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.022 local terms energy: -85.131697 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -23.239 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 143 Temperature: 0.964286 Total energy: -216.959991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.959991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.191224 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -55.245 Base-Backbone interact. energy: -0.216 local terms energy: -77.888534 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.028571 Total energy: -207.280488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.280488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.331059 (E_RNA) where: Base-Base interactions energy: -142.001 where: short stacking energy: -54.329 Base-Backbone interact. energy: -0.622 local terms energy: -64.708301 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -9.593 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.092857 Total energy: -202.935846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.935846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.517157 (E_RNA) where: Base-Base interactions energy: -132.569 where: short stacking energy: -52.749 Base-Backbone interact. energy: -1.269 local terms energy: -69.678577 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -13.233 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 143 Temperature: 1.157143 Total energy: -199.248634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.248634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.750214 (E_RNA) where: Base-Base interactions energy: -132.472 where: short stacking energy: -51.909 Base-Backbone interact. energy: -0.720 local terms energy: -66.558693 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -2.324 tors. eta vs tors. theta energy: -15.240 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: 6, replica: 2 ===================================== Write number: 143 Temperature: 1.221429 Total energy: -166.327757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.327757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.251433 (E_RNA) where: Base-Base interactions energy: -97.664 where: short stacking energy: -40.276 Base-Backbone interact. energy: 0.030 local terms energy: -74.522205 where: bonds (distance) C4'-P energy: -12.966 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -14.882 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.285714 Total energy: -150.498781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.498781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.187708 (E_RNA) where: Base-Base interactions energy: -110.943 where: short stacking energy: -36.963 Base-Backbone interact. energy: -0.418 local terms energy: -42.827071 where: bonds (distance) C4'-P energy: -10.264 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -12.339 flat angles P-C4'-P energy: -1.623 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -116.220349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.220349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.171266 (E_RNA) where: Base-Base interactions energy: -71.120 where: short stacking energy: -30.167 Base-Backbone interact. energy: 0.287 local terms energy: -51.426641 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -5.057 Dist. restrs. and SS energy: 5.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -234.043545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.043545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.618312 (E_RNA) where: Base-Base interactions energy: -153.195 where: short stacking energy: -67.136 Base-Backbone interact. energy: -0.006 local terms energy: -84.239027 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -20.181 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.821 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.964286 Total energy: -208.515116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.515116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.970208 (E_RNA) where: Base-Base interactions energy: -139.170 where: short stacking energy: -53.825 Base-Backbone interact. energy: -0.280 local terms energy: -71.087060 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -18.460 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.568 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.028571 Total energy: -194.654911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.654911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.743828 (E_RNA) where: Base-Base interactions energy: -129.429 where: short stacking energy: -46.716 Base-Backbone interact. energy: -0.381 local terms energy: -64.934136 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.092857 Total energy: -197.145566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.145566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.690513 (E_RNA) where: Base-Base interactions energy: -129.429 where: short stacking energy: -52.792 Base-Backbone interact. energy: -0.914 local terms energy: -68.347743 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -11.371 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: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.157143 Total energy: -201.265689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.265689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.867607 (E_RNA) where: Base-Base interactions energy: -130.876 where: short stacking energy: -49.633 Base-Backbone interact. energy: -0.616 local terms energy: -71.234260 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -14.387 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 144 Temperature: 1.221429 Total energy: -159.868690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.868690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.534515 (E_RNA) where: Base-Base interactions energy: -95.845 where: short stacking energy: -40.397 Base-Backbone interact. energy: -0.114 local terms energy: -68.574862 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -14.163 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -10.242 Dist. restrs. and SS energy: 4.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.285714 Total energy: -157.578248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.578248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.435799 (E_RNA) where: Base-Base interactions energy: -106.104 where: short stacking energy: -35.750 Base-Backbone interact. energy: -0.974 local terms energy: -52.357190 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -8.092 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -11.199 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -127.761236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.761236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.247420 (E_RNA) where: Base-Base interactions energy: -79.013 where: short stacking energy: -25.202 Base-Backbone interact. energy: -1.190 local terms energy: -54.657733 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -14.241 flat angles C4'-P-C4' energy: -6.594 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 4.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.614 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -232.311002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.311002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.547522 (E_RNA) where: Base-Base interactions energy: -154.850 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.094 local terms energy: -78.669662 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.964286 Total energy: -211.258049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.258049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.744918 (E_RNA) where: Base-Base interactions energy: -133.619 where: short stacking energy: -52.432 Base-Backbone interact. energy: -0.138 local terms energy: -78.428268 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -15.198 Dist. restrs. and SS energy: 0.487 (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: 5 ===================================== Write number: 145 Temperature: 1.028571 Total energy: -209.437102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.437102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.521372 (E_RNA) where: Base-Base interactions energy: -135.448 where: short stacking energy: -53.940 Base-Backbone interact. energy: -0.398 local terms energy: -73.674979 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -14.850 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: 1 ===================================== Write number: 145 Temperature: 1.092857 Total energy: -192.787309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.787309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.908085 (E_RNA) where: Base-Base interactions energy: -119.880 where: short stacking energy: -46.331 Base-Backbone interact. energy: -0.203 local terms energy: -73.825732 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -13.732 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: 5, replica: 8 ===================================== Write number: 145 Temperature: 1.157143 Total energy: -202.812658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.812658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.279407 (E_RNA) where: Base-Base interactions energy: -134.560 where: short stacking energy: -56.687 Base-Backbone interact. energy: -0.085 local terms energy: -68.838075 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -13.584 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 145 Temperature: 1.221429 Total energy: -157.724650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.724650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.240565 (E_RNA) where: Base-Base interactions energy: -100.137 where: short stacking energy: -38.029 Base-Backbone interact. energy: -0.166 local terms energy: -62.124829 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 4.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.285714 Total energy: -170.194241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.194241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.947641 (E_RNA) where: Base-Base interactions energy: -116.623 where: short stacking energy: -41.192 Base-Backbone interact. energy: -0.406 local terms energy: -55.246842 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -9.751 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -114.977879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.977879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.404203 (E_RNA) where: Base-Base interactions energy: -73.496 where: short stacking energy: -34.851 Base-Backbone interact. energy: -1.490 local terms energy: -49.390672 where: bonds (distance) C4'-P energy: -11.761 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -6.867 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 8.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -215.438981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.438981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.679289 (E_RNA) where: Base-Base interactions energy: -138.718 where: short stacking energy: -58.893 Base-Backbone interact. energy: -0.237 local terms energy: -77.387364 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -18.132 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.964286 Total energy: -235.518513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.518513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.658310 (E_RNA) where: Base-Base interactions energy: -152.527 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.141 local terms energy: -83.623147 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -16.411 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.028571 Total energy: -189.343251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.343251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.950430 (E_RNA) where: Base-Base interactions energy: -118.687 where: short stacking energy: -45.457 Base-Backbone interact. energy: -0.877 local terms energy: -72.387115 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -17.116 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.092857 Total energy: -203.787251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.787251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.916778 (E_RNA) where: Base-Base interactions energy: -128.838 where: short stacking energy: -47.058 Base-Backbone interact. energy: -0.539 local terms energy: -74.539052 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -15.629 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: 8 ===================================== Write number: 146 Temperature: 1.157143 Total energy: -210.976359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.976359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.166518 (E_RNA) where: Base-Base interactions energy: -141.618 where: short stacking energy: -59.654 Base-Backbone interact. energy: -0.490 local terms energy: -69.410216 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -11.885 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.221429 Total energy: -144.249470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.249470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.135606 (E_RNA) where: Base-Base interactions energy: -93.705 where: short stacking energy: -34.363 Base-Backbone interact. energy: -0.179 local terms energy: -55.467487 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -9.171 tors. eta vs tors. theta energy: -9.644 Dist. restrs. and SS energy: 4.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 146 Temperature: 1.285714 Total energy: -156.175519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.175519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.597944 (E_RNA) where: Base-Base interactions energy: -110.605 where: short stacking energy: -36.760 Base-Backbone interact. energy: -0.348 local terms energy: -49.743733 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -9.792 flat angles P-C4'-P energy: -8.166 tors. eta vs tors. theta energy: -7.335 Dist. restrs. and SS energy: 4.422 (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: 7 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -161.331473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.331473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.087491 (E_RNA) where: Base-Base interactions energy: -116.113 where: short stacking energy: -38.819 Base-Backbone interact. energy: -0.295 local terms energy: -50.374789 where: bonds (distance) C4'-P energy: -10.742 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -9.462 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.696 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -217.203256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.203256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.495724 (E_RNA) where: Base-Base interactions energy: -139.962 where: short stacking energy: -54.506 Base-Backbone interact. energy: -0.388 local terms energy: -77.146298 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -15.840 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.964286 Total energy: -219.895063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.895063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.963007 (E_RNA) where: Base-Base interactions energy: -148.642 where: short stacking energy: -63.738 Base-Backbone interact. energy: -0.017 local terms energy: -71.759241 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -12.322 flat angles P-C4'-P energy: -8.611 tors. eta vs tors. theta energy: -15.061 Dist. restrs. and SS energy: 0.068 (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: 1 ===================================== Write number: 147 Temperature: 1.028571 Total energy: -172.504960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.504960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.269793 (E_RNA) where: Base-Base interactions energy: -120.584 where: short stacking energy: -45.575 Base-Backbone interact. energy: -0.211 local terms energy: -56.059760 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -10.123 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -9.366 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.092857 Total energy: -207.426583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.426583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.555917 (E_RNA) where: Base-Base interactions energy: -139.066 where: short stacking energy: -55.208 Base-Backbone interact. energy: -0.515 local terms energy: -68.022202 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -15.080 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.157143 Total energy: -196.873261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.873261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.955732 (E_RNA) where: Base-Base interactions energy: -125.095 where: short stacking energy: -40.691 Base-Backbone interact. energy: -1.226 local terms energy: -70.634463 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -12.182 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -13.042 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.221429 Total energy: -153.652908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.652908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.875481 (E_RNA) where: Base-Base interactions energy: -97.687 where: short stacking energy: -38.200 Base-Backbone interact. energy: -0.624 local terms energy: -63.698817 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -4.989 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 6.223 (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: 2 ===================================== Write number: 147 Temperature: 1.285714 Total energy: -148.507963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.507963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.954015 (E_RNA) where: Base-Base interactions energy: -95.265 where: short stacking energy: -34.257 Base-Backbone interact. energy: 0.670 local terms energy: -58.392478 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -8.143 flat angles P-C4'-P energy: -4.458 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -161.423768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.423768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.733626 (E_RNA) where: Base-Base interactions energy: -110.202 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.663 local terms energy: -51.867942 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -9.718 flat angles C4'-P-C4' energy: -13.469 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -226.351757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.351757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.757083 (E_RNA) where: Base-Base interactions energy: -149.788 where: short stacking energy: -65.497 Base-Backbone interact. energy: -0.019 local terms energy: -79.015690 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -18.149 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 148 Temperature: 0.964286 Total energy: -216.997237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.997237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.185751 (E_RNA) where: Base-Base interactions energy: -141.787 where: short stacking energy: -58.051 Base-Backbone interact. energy: -0.362 local terms energy: -75.953257 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -16.641 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -17.128 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.028571 Total energy: -211.938005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.938005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.042432 (E_RNA) where: Base-Base interactions energy: -140.907 where: short stacking energy: -55.037 Base-Backbone interact. energy: -0.305 local terms energy: -70.830754 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -10.153 tors. eta vs tors. theta energy: -11.705 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.092857 Total energy: -180.802647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.802647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.180523 (E_RNA) where: Base-Base interactions energy: -130.491 where: short stacking energy: -46.061 Base-Backbone interact. energy: 2.623 local terms energy: -53.312618 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -8.294 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -8.438 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.157143 Total energy: -150.932025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.932025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.042219 (E_RNA) where: Base-Base interactions energy: -103.326 where: short stacking energy: -32.555 Base-Backbone interact. energy: 0.497 local terms energy: -51.212902 where: bonds (distance) C4'-P energy: -11.697 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -6.568 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -9.034 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.221429 Total energy: -194.594152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.594152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.970311 (E_RNA) where: Base-Base interactions energy: -132.822 where: short stacking energy: -48.145 Base-Backbone interact. energy: -0.872 local terms energy: -61.276866 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -10.314 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.285714 Total energy: -157.364852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.364852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.491302 (E_RNA) where: Base-Base interactions energy: -117.696 where: short stacking energy: -39.955 Base-Backbone interact. energy: -0.670 local terms energy: -42.452681 where: bonds (distance) C4'-P energy: -8.680 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -8.635 flat angles P-C4'-P energy: -5.541 tors. eta vs tors. theta energy: -4.405 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -137.041987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.041987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.016285 (E_RNA) where: Base-Base interactions energy: -86.649 where: short stacking energy: -26.617 Base-Backbone interact. energy: 0.566 local terms energy: -53.536336 where: bonds (distance) C4'-P energy: -12.572 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -8.489 flat angles P-C4'-P energy: -8.836 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -218.447637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.447637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.474772 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -58.706 Base-Backbone interact. energy: 1.141 local terms energy: -76.300327 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -19.179 Dist. restrs. and SS energy: 0.027 (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: 3 ===================================== Write number: 149 Temperature: 0.964286 Total energy: -225.650224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.650224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.806406 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -61.089 Base-Backbone interact. energy: -0.283 local terms energy: -78.289733 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -14.559 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.028571 Total energy: -212.021008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.021008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.217757 (E_RNA) where: Base-Base interactions energy: -147.365 where: short stacking energy: -63.216 Base-Backbone interact. energy: -0.484 local terms energy: -64.369050 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 149 Temperature: 1.092857 Total energy: -169.876345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.876345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.658704 (E_RNA) where: Base-Base interactions energy: -120.879 where: short stacking energy: -44.304 Base-Backbone interact. energy: 1.289 local terms energy: -52.277909 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -6.212 flat angles P-C4'-P energy: -10.957 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.157143 Total energy: -177.798765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.798765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.612616 (E_RNA) where: Base-Base interactions energy: -113.300 where: short stacking energy: -38.703 Base-Backbone interact. energy: -0.883 local terms energy: -64.532287 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -13.368 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 149 Temperature: 1.221429 Total energy: -190.226867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.226867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.735280 (E_RNA) where: Base-Base interactions energy: -133.914 where: short stacking energy: -50.012 Base-Backbone interact. energy: -1.150 local terms energy: -55.671839 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -12.195 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -7.036 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.285714 Total energy: -168.578735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.578735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.772454 (E_RNA) where: Base-Base interactions energy: -106.112 where: short stacking energy: -41.233 Base-Backbone interact. energy: -0.526 local terms energy: -66.134467 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 4.194 (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: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -133.139807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.139807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.842853 (E_RNA) where: Base-Base interactions energy: -90.671 where: short stacking energy: -32.507 Base-Backbone interact. energy: 2.153 local terms energy: -47.436917 where: bonds (distance) C4'-P energy: -5.192 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -12.042 flat angles P-C4'-P energy: -7.421 tors. eta vs tors. theta energy: -3.234 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -229.707788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.707788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.101466 (E_RNA) where: Base-Base interactions energy: -145.135 where: short stacking energy: -63.972 Base-Backbone interact. energy: 0.696 local terms energy: -86.592730 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.964286 Total energy: -216.769525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.769525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.932197 (E_RNA) where: Base-Base interactions energy: -144.611 where: short stacking energy: -60.574 Base-Backbone interact. energy: -0.176 local terms energy: -74.316987 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.028571 Total energy: -218.412332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.412332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.260081 (E_RNA) where: Base-Base interactions energy: -140.738 where: short stacking energy: -59.272 Base-Backbone interact. energy: -0.626 local terms energy: -78.191840 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 150 Temperature: 1.092857 Total energy: -170.680951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.680951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.729308 (E_RNA) where: Base-Base interactions energy: -116.202 where: short stacking energy: -33.545 Base-Backbone interact. energy: -0.444 local terms energy: -55.131224 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.157143 Total energy: -195.674817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.674817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.724599 (E_RNA) where: Base-Base interactions energy: -141.457 where: short stacking energy: -56.752 Base-Backbone interact. energy: 0.851 local terms energy: -55.118753 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -6.480 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -15.345 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.221429 Total energy: -193.263161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.263161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.268628 (E_RNA) where: Base-Base interactions energy: -125.818 where: short stacking energy: -42.464 Base-Backbone interact. energy: -0.767 local terms energy: -67.751529 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -11.998 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -11.727 Dist. restrs. and SS energy: 0.005 (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: 7 ===================================== Write number: 150 Temperature: 1.285714 Total energy: -175.089925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.089925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.883847 (E_RNA) where: Base-Base interactions energy: -122.804 where: short stacking energy: -48.125 Base-Backbone interact. energy: -0.450 local terms energy: -56.962560 where: bonds (distance) C4'-P energy: -13.201 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -9.116 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: -8.734 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -130.997763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.997763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.167432 (E_RNA) where: Base-Base interactions energy: -88.304 where: short stacking energy: -25.272 Base-Backbone interact. energy: -0.211 local terms energy: -50.653022 where: bonds (distance) C4'-P energy: -9.479 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -3.232 Dist. restrs. and SS energy: 8.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -222.189140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.189140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.927350 (E_RNA) where: Base-Base interactions energy: -142.932 where: short stacking energy: -57.998 Base-Backbone interact. energy: -0.205 local terms energy: -79.790810 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -11.713 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.964286 Total energy: -226.329943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.329943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.365181 (E_RNA) where: Base-Base interactions energy: -153.442 where: short stacking energy: -60.209 Base-Backbone interact. energy: 0.798 local terms energy: -73.721358 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -15.170 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.028571 Total energy: -215.940784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.940784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.023922 (E_RNA) where: Base-Base interactions energy: -142.088 where: short stacking energy: -62.194 Base-Backbone interact. energy: 0.040 local terms energy: -73.975566 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 151 Temperature: 1.092857 Total energy: -210.031929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.031929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.199200 (E_RNA) where: Base-Base interactions energy: -136.954 where: short stacking energy: -54.303 Base-Backbone interact. energy: -0.624 local terms energy: -72.621580 where: bonds (distance) C4'-P energy: -13.859 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -15.154 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -14.138 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: 6 ===================================== Write number: 151 Temperature: 1.157143 Total energy: -157.306549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.306549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.295484 (E_RNA) where: Base-Base interactions energy: -106.458 where: short stacking energy: -42.725 Base-Backbone interact. energy: 1.190 local terms energy: -55.027707 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -8.930 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -8.227 Dist. restrs. and SS energy: 2.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.221429 Total energy: -173.031066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.031066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.188842 (E_RNA) where: Base-Base interactions energy: -112.219 where: short stacking energy: -41.033 Base-Backbone interact. energy: -0.210 local terms energy: -61.759619 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 1.158 (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: 1 ===================================== Write number: 151 Temperature: 1.285714 Total energy: -190.585305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.585305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.696239 (E_RNA) where: Base-Base interactions energy: -129.013 where: short stacking energy: -46.618 Base-Backbone interact. energy: -0.650 local terms energy: -61.760898 where: bonds (distance) C4'-P energy: -13.164 bonds (distance) P-C4' energy: -14.037 flat angles C4'-P-C4' energy: -12.710 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: -11.347 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -126.746795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.746795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.577062 (E_RNA) where: Base-Base interactions energy: -79.878 where: short stacking energy: -23.314 Base-Backbone interact. energy: -0.183 local terms energy: -50.541824 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -10.011 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -4.215 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -219.707204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.707204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.098614 (E_RNA) where: Base-Base interactions energy: -151.004 where: short stacking energy: -60.481 Base-Backbone interact. energy: -0.435 local terms energy: -68.892400 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.391 (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: 3 ===================================== Write number: 152 Temperature: 0.964286 Total energy: -222.528379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.528379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.530167 (E_RNA) where: Base-Base interactions energy: -142.665 where: short stacking energy: -59.481 Base-Backbone interact. energy: -0.571 local terms energy: -80.294624 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.028571 Total energy: -208.151613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.151613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.288691 (E_RNA) where: Base-Base interactions energy: -139.295 where: short stacking energy: -50.730 Base-Backbone interact. energy: -1.211 local terms energy: -67.782470 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -5.380 tors. eta vs tors. theta energy: -13.289 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: 4 ===================================== Write number: 152 Temperature: 1.092857 Total energy: -205.363766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.363766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.577475 (E_RNA) where: Base-Base interactions energy: -140.454 where: short stacking energy: -57.843 Base-Backbone interact. energy: -0.075 local terms energy: -65.049131 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -13.503 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -11.683 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: 7 ===================================== Write number: 152 Temperature: 1.157143 Total energy: -178.397055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.397055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.500104 (E_RNA) where: Base-Base interactions energy: -110.744 where: short stacking energy: -44.320 Base-Backbone interact. energy: -0.125 local terms energy: -71.289092 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -11.325 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.221429 Total energy: -132.629938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.629938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.982932 (E_RNA) where: Base-Base interactions energy: -90.726 where: short stacking energy: -31.499 Base-Backbone interact. energy: 0.496 local terms energy: -52.846744 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -4.306 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 10.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.285714 Total energy: -145.560570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.560570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.921964 (E_RNA) where: Base-Base interactions energy: -98.000 where: short stacking energy: -35.266 Base-Backbone interact. energy: -0.472 local terms energy: -48.449771 where: bonds (distance) C4'-P energy: -8.829 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -7.523 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -3.820 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -107.681688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.681688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.817080 (E_RNA) where: Base-Base interactions energy: -75.457 where: short stacking energy: -32.487 Base-Backbone interact. energy: -0.218 local terms energy: -39.171407 where: bonds (distance) C4'-P energy: -3.305 bonds (distance) P-C4' energy: -12.000 flat angles C4'-P-C4' energy: -9.758 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 7.135 (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: 8 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -231.514404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.514404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.840073 (E_RNA) where: Base-Base interactions energy: -156.612 where: short stacking energy: -57.447 Base-Backbone interact. energy: -0.722 local terms energy: -74.505595 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.964286 Total energy: -221.705663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.705663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.858966 (E_RNA) where: Base-Base interactions energy: -142.508 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.460 local terms energy: -78.998662 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -12.203 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -17.486 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.028571 Total energy: -206.778270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.778270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.209361 (E_RNA) where: Base-Base interactions energy: -129.456 where: short stacking energy: -48.483 Base-Backbone interact. energy: -0.758 local terms energy: -76.995261 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.729 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -18.218 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: 153 Temperature: 1.092857 Total energy: -207.275695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.275695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.359631 (E_RNA) where: Base-Base interactions energy: -136.437 where: short stacking energy: -57.354 Base-Backbone interact. energy: -0.048 local terms energy: -71.874156 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.017 tors. eta vs tors. theta energy: -11.234 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: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.157143 Total energy: -178.304039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.304039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.205978 (E_RNA) where: Base-Base interactions energy: -116.093 where: short stacking energy: -49.279 Base-Backbone interact. energy: -0.224 local terms energy: -64.888169 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -12.648 Dist. restrs. and SS energy: 2.902 (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: 1 ===================================== Write number: 153 Temperature: 1.221429 Total energy: -177.405027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.405027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.084504 (E_RNA) where: Base-Base interactions energy: -124.953 where: short stacking energy: -45.301 Base-Backbone interact. energy: -0.540 local terms energy: -52.591781 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -5.893 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: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.285714 Total energy: -125.749253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.749253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.589891 (E_RNA) where: Base-Base interactions energy: -86.208 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.798 local terms energy: -47.291739 where: bonds (distance) C4'-P energy: -10.201 bonds (distance) P-C4' energy: -11.913 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: 0.441 Dist. restrs. and SS energy: 4.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.708 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -133.965988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.965988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.284616 (E_RNA) where: Base-Base interactions energy: -80.450 where: short stacking energy: -19.476 Base-Backbone interact. energy: -0.187 local terms energy: -54.647378 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -13.329 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -225.010004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.010004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.155038 (E_RNA) where: Base-Base interactions energy: -147.278 where: short stacking energy: -58.966 Base-Backbone interact. energy: -0.392 local terms energy: -77.650917 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.145 (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: 8 ===================================== Write number: 154 Temperature: 0.964286 Total energy: -220.349789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.349789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.823761 (E_RNA) where: Base-Base interactions energy: -143.277 where: short stacking energy: -65.740 Base-Backbone interact. energy: -0.861 local terms energy: -78.124064 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.028571 Total energy: -211.284648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.284648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.486431 (E_RNA) where: Base-Base interactions energy: -139.430 where: short stacking energy: -55.086 Base-Backbone interact. energy: -0.075 local terms energy: -71.981796 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.092857 Total energy: -203.154169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.154169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.495952 (E_RNA) where: Base-Base interactions energy: -137.656 where: short stacking energy: -52.226 Base-Backbone interact. energy: -0.411 local terms energy: -65.428879 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -11.776 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: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.157143 Total energy: -179.875139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.875139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.898974 (E_RNA) where: Base-Base interactions energy: -128.916 where: short stacking energy: -51.755 Base-Backbone interact. energy: -1.144 local terms energy: -49.839414 where: bonds (distance) C4'-P energy: -13.663 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -8.136 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: -7.146 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 154 Temperature: 1.221429 Total energy: -188.962949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.962949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.452011 (E_RNA) where: Base-Base interactions energy: -129.242 where: short stacking energy: -46.028 Base-Backbone interact. energy: -0.367 local terms energy: -62.355770 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -10.176 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 154 Temperature: 1.285714 Total energy: -132.611383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.611383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.647145 (E_RNA) where: Base-Base interactions energy: -82.076 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.257 local terms energy: -55.344866 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -9.669 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -3.259 Dist. restrs. and SS energy: 4.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -134.315924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.315924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.301155 (E_RNA) where: Base-Base interactions energy: -91.652 where: short stacking energy: -26.735 Base-Backbone interact. energy: 0.261 local terms energy: -46.839502 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -13.496 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -5.827 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -222.802129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.802129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.375839 (E_RNA) where: Base-Base interactions energy: -147.637 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.432 local terms energy: -75.735666 where: bonds (distance) C4'-P energy: -10.546 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -18.039 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 155 Temperature: 0.964286 Total energy: -222.975523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.975523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.092224 (E_RNA) where: Base-Base interactions energy: -144.785 where: short stacking energy: -57.686 Base-Backbone interact. energy: -0.649 local terms energy: -77.657811 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -13.384 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: 8 ===================================== Write number: 155 Temperature: 1.028571 Total energy: -214.481657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.481657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.636268 (E_RNA) where: Base-Base interactions energy: -138.847 where: short stacking energy: -55.737 Base-Backbone interact. energy: -0.662 local terms energy: -75.126811 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -11.970 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: 4 ===================================== Write number: 155 Temperature: 1.092857 Total energy: -192.448309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.448309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.833467 (E_RNA) where: Base-Base interactions energy: -125.516 where: short stacking energy: -44.654 Base-Backbone interact. energy: 0.443 local terms energy: -67.760694 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 155 Temperature: 1.157143 Total energy: -177.574758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.574758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.748983 (E_RNA) where: Base-Base interactions energy: -114.519 where: short stacking energy: -39.817 Base-Backbone interact. energy: -1.813 local terms energy: -67.673748 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -17.637 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.221429 Total energy: -167.184971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.184971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.573143 (E_RNA) where: Base-Base interactions energy: -124.114 where: short stacking energy: -38.815 Base-Backbone interact. energy: -0.313 local terms energy: -45.153160 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -6.015 flat angles C4'-P-C4' energy: -9.845 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -5.159 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.285714 Total energy: -134.209891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.209891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.285763 (E_RNA) where: Base-Base interactions energy: -80.636 where: short stacking energy: -36.251 Base-Backbone interact. energy: -1.056 local terms energy: -60.068032 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -13.094 flat angles C4'-P-C4' energy: -13.645 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -5.539 Dist. restrs. and SS energy: 7.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -126.839085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.839085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.459680 (E_RNA) where: Base-Base interactions energy: -76.124 where: short stacking energy: -34.599 Base-Backbone interact. energy: -0.952 local terms energy: -56.648065 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -14.968 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -11.479 tors. eta vs tors. theta energy: -0.012 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -225.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.386604 (E_RNA) where: Base-Base interactions energy: -148.102 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.682 local terms energy: -76.602701 where: bonds (distance) C4'-P energy: -12.469 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.964286 Total energy: -220.276307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.276307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.909637 (E_RNA) where: Base-Base interactions energy: -149.300 where: short stacking energy: -62.364 Base-Backbone interact. energy: -0.384 local terms energy: -72.389998 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -16.825 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.028571 Total energy: -209.311651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.311651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.889226 (E_RNA) where: Base-Base interactions energy: -141.539 where: short stacking energy: -51.175 Base-Backbone interact. energy: -0.734 local terms energy: -68.305920 where: bonds (distance) C4'-P energy: -17.054 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.092857 Total energy: -199.738936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.738936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.304469 (E_RNA) where: Base-Base interactions energy: -127.381 where: short stacking energy: -46.147 Base-Backbone interact. energy: -0.089 local terms energy: -73.834785 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -16.281 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -13.072 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 156 Temperature: 1.157143 Total energy: -193.837929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.837929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.021458 (E_RNA) where: Base-Base interactions energy: -128.929 where: short stacking energy: -50.978 Base-Backbone interact. energy: -0.661 local terms energy: -64.430840 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -13.618 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -10.737 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.221429 Total energy: -165.048112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.048112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.167596 (E_RNA) where: Base-Base interactions energy: -106.161 where: short stacking energy: -37.832 Base-Backbone interact. energy: -0.355 local terms energy: -61.959815 where: bonds (distance) C4'-P energy: -8.993 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -6.823 Dist. restrs. and SS energy: 2.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 156 Temperature: 1.285714 Total energy: -157.283690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.283690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.804059 (E_RNA) where: Base-Base interactions energy: -116.147 where: short stacking energy: -43.026 Base-Backbone interact. energy: -0.948 local terms energy: -43.585499 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -10.045 flat angles C4'-P-C4' energy: -10.098 flat angles P-C4'-P energy: -6.098 tors. eta vs tors. theta energy: -7.804 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -113.516231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.516231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.271727 (E_RNA) where: Base-Base interactions energy: -70.729 where: short stacking energy: -38.253 Base-Backbone interact. energy: -0.685 local terms energy: -55.496832 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -11.022 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 12.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -223.149484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.149484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.750326 (E_RNA) where: Base-Base interactions energy: -143.432 where: short stacking energy: -61.640 Base-Backbone interact. energy: -1.156 local terms energy: -79.162050 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -17.011 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: 157 Temperature: 0.964286 Total energy: -218.458576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.458576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.469839 (E_RNA) where: Base-Base interactions energy: -145.218 where: short stacking energy: -49.046 Base-Backbone interact. energy: -0.321 local terms energy: -72.930642 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -13.328 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: 8 ===================================== Write number: 157 Temperature: 1.028571 Total energy: -206.005456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.005456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.229509 (E_RNA) where: Base-Base interactions energy: -140.477 where: short stacking energy: -51.688 Base-Backbone interact. energy: -0.748 local terms energy: -65.004716 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -12.712 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.092857 Total energy: -188.465046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.465046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.857193 (E_RNA) where: Base-Base interactions energy: -128.223 where: short stacking energy: -44.703 Base-Backbone interact. energy: 0.236 local terms energy: -60.870306 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -4.498 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.157143 Total energy: -194.898001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.898001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.328382 (E_RNA) where: Base-Base interactions energy: -127.282 where: short stacking energy: -48.309 Base-Backbone interact. energy: -0.044 local terms energy: -68.188208 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.430 (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: 6 ===================================== Write number: 157 Temperature: 1.221429 Total energy: -184.879861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.879861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.274507 (E_RNA) where: Base-Base interactions energy: -129.644 where: short stacking energy: -49.698 Base-Backbone interact. energy: 1.222 local terms energy: -57.852559 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -5.000 flat angles P-C4'-P energy: -12.510 tors. eta vs tors. theta energy: -12.227 Dist. restrs. and SS energy: 1.395 (S_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: 157 Temperature: 1.285714 Total energy: -160.517632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.517632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.039144 (E_RNA) where: Base-Base interactions energy: -108.310 where: short stacking energy: -38.084 Base-Backbone interact. energy: -0.370 local terms energy: -53.359412 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -9.219 flat angles P-C4'-P energy: -5.406 tors. eta vs tors. theta energy: -10.673 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: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -137.291794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.291794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.111476 (E_RNA) where: Base-Base interactions energy: -89.960 where: short stacking energy: -31.434 Base-Backbone interact. energy: -0.120 local terms energy: -49.324247 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -11.023 flat angles P-C4'-P energy: -6.295 tors. eta vs tors. theta energy: -4.436 Dist. restrs. and SS energy: 1.820 (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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -221.038538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.038538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.198600 (E_RNA) where: Base-Base interactions energy: -140.966 where: short stacking energy: -55.219 Base-Backbone interact. energy: -0.201 local terms energy: -80.031588 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -16.369 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: 5 ===================================== Write number: 158 Temperature: 0.964286 Total energy: -221.363643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.363643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.454312 (E_RNA) where: Base-Base interactions energy: -145.769 where: short stacking energy: -61.176 Base-Backbone interact. energy: 0.205 local terms energy: -75.890155 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -9.408 tors. eta vs tors. theta energy: -15.737 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: 8 ===================================== Write number: 158 Temperature: 1.028571 Total energy: -194.745937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.745937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.514258 (E_RNA) where: Base-Base interactions energy: -125.239 where: short stacking energy: -44.780 Base-Backbone interact. energy: -0.606 local terms energy: -70.668824 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -10.388 Dist. restrs. and SS energy: 1.768 (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: 1 ===================================== Write number: 158 Temperature: 1.092857 Total energy: -190.915195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.915195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.315788 (E_RNA) where: Base-Base interactions energy: -124.259 where: short stacking energy: -34.634 Base-Backbone interact. energy: 0.073 local terms energy: -67.534667 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -8.517 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.157143 Total energy: -202.761002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.761002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.094263 (E_RNA) where: Base-Base interactions energy: -142.271 where: short stacking energy: -56.754 Base-Backbone interact. energy: -0.051 local terms energy: -60.816313 where: bonds (distance) C4'-P energy: -12.232 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -6.363 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 158 Temperature: 1.221429 Total energy: -196.987598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.987598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.166447 (E_RNA) where: Base-Base interactions energy: -135.041 where: short stacking energy: -47.538 Base-Backbone interact. energy: -0.733 local terms energy: -61.393236 where: bonds (distance) C4'-P energy: -13.385 bonds (distance) P-C4' energy: -12.478 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -14.103 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.285714 Total energy: -174.848067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.848067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.295681 (E_RNA) where: Base-Base interactions energy: -129.388 where: short stacking energy: -53.158 Base-Backbone interact. energy: -0.170 local terms energy: -50.339179 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -115.699683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.699683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.605502 (E_RNA) where: Base-Base interactions energy: -67.906 where: short stacking energy: -28.179 Base-Backbone interact. energy: -0.161 local terms energy: -52.032338 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -9.141 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -6.040 Dist. restrs. and SS energy: 3.906 (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: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -226.186794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.186794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.582339 (E_RNA) where: Base-Base interactions energy: -142.257 where: short stacking energy: -51.228 Base-Backbone interact. energy: -0.628 local terms energy: -83.697341 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -16.470 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: 5 ===================================== Write number: 159 Temperature: 0.964286 Total energy: -207.164587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.164587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.293063 (E_RNA) where: Base-Base interactions energy: -136.456 where: short stacking energy: -48.923 Base-Backbone interact. energy: -1.243 local terms energy: -69.594162 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -8.214 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 159 Temperature: 1.028571 Total energy: -212.592252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.592252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.852459 (E_RNA) where: Base-Base interactions energy: -140.230 where: short stacking energy: -56.618 Base-Backbone interact. energy: -0.559 local terms energy: -72.063494 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -18.461 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.092857 Total energy: -212.110784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.110784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.283573 (E_RNA) where: Base-Base interactions energy: -145.962 where: short stacking energy: -61.332 Base-Backbone interact. energy: -0.054 local terms energy: -66.268148 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.157143 Total energy: -190.708213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.708213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.061269 (E_RNA) where: Base-Base interactions energy: -122.333 where: short stacking energy: -46.020 Base-Backbone interact. energy: -0.349 local terms energy: -68.378970 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -8.312 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.221429 Total energy: -201.416818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.416818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.434318 (E_RNA) where: Base-Base interactions energy: -138.884 where: short stacking energy: -55.574 Base-Backbone interact. energy: -0.479 local terms energy: -62.275032 where: bonds (distance) C4'-P energy: -9.656 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.285714 Total energy: -175.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.226608 (E_RNA) where: Base-Base interactions energy: -130.440 where: short stacking energy: -49.380 Base-Backbone interact. energy: -0.540 local terms energy: -45.350588 where: bonds (distance) C4'-P energy: -4.112 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -9.728 flat angles P-C4'-P energy: -6.404 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -118.620893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.620893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.982037 (E_RNA) where: Base-Base interactions energy: -74.699 where: short stacking energy: -29.445 Base-Backbone interact. energy: 3.860 local terms energy: -56.263167 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -7.919 flat angles P-C4'-P energy: -7.911 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 7.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -219.176968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.176968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.378089 (E_RNA) where: Base-Base interactions energy: -142.174 where: short stacking energy: -52.260 Base-Backbone interact. energy: -0.759 local terms energy: -76.826231 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -16.614 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.964286 Total energy: -219.068012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.068012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.440308 (E_RNA) where: Base-Base interactions energy: -146.939 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.390 local terms energy: -72.111008 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.028571 Total energy: -220.476227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.476227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.502718 (E_RNA) where: Base-Base interactions energy: -147.511 where: short stacking energy: -65.107 Base-Backbone interact. energy: -0.128 local terms energy: -72.863848 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.092857 Total energy: -205.333079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.333079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.544226 (E_RNA) where: Base-Base interactions energy: -141.781 where: short stacking energy: -62.772 Base-Backbone interact. energy: -0.617 local terms energy: -63.145765 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -13.817 flat angles C4'-P-C4' energy: -12.916 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 160 Temperature: 1.157143 Total energy: -194.027743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.027743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.233587 (E_RNA) where: Base-Base interactions energy: -139.155 where: short stacking energy: -56.170 Base-Backbone interact. energy: 0.185 local terms energy: -55.263718 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -9.642 flat angles C4'-P-C4' energy: -12.950 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -11.712 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.221429 Total energy: -190.474395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.474395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.805289 (E_RNA) where: Base-Base interactions energy: -124.845 where: short stacking energy: -45.193 Base-Backbone interact. energy: -0.198 local terms energy: -65.761462 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -11.579 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: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.285714 Total energy: -204.333558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.333558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.837889 (E_RNA) where: Base-Base interactions energy: -132.953 where: short stacking energy: -54.565 Base-Backbone interact. energy: -0.348 local terms energy: -71.772630 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 0.504 (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: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -114.094134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.094134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.564001 (E_RNA) where: Base-Base interactions energy: -76.826 where: short stacking energy: -27.401 Base-Backbone interact. energy: 2.944 local terms energy: -48.140459 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 7.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -219.276099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.276099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.546772 (E_RNA) where: Base-Base interactions energy: -145.996 where: short stacking energy: -58.443 Base-Backbone interact. energy: -1.124 local terms energy: -72.426396 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -10.367 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.964286 Total energy: -230.593094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.593094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.044056 (E_RNA) where: Base-Base interactions energy: -147.218 where: short stacking energy: -62.588 Base-Backbone interact. energy: -0.375 local terms energy: -83.566683 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -18.185 Dist. restrs. and SS energy: 0.451 (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: 3 ===================================== Write number: 161 Temperature: 1.028571 Total energy: -218.613337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.613337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.650391 (E_RNA) where: Base-Base interactions energy: -149.143 where: short stacking energy: -65.915 Base-Backbone interact. energy: 0.461 local terms energy: -69.967994 where: bonds (distance) C4'-P energy: -9.748 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -14.727 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 161 Temperature: 1.092857 Total energy: -202.797943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.797943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.849077 (E_RNA) where: Base-Base interactions energy: -135.732 where: short stacking energy: -53.661 Base-Backbone interact. energy: -0.316 local terms energy: -66.800273 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.157143 Total energy: -190.504156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.504156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.868577 (E_RNA) where: Base-Base interactions energy: -123.333 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.453 local terms energy: -67.082541 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -9.891 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -16.977 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: 6, replica: 7 ===================================== Write number: 161 Temperature: 1.221429 Total energy: -198.196230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.196230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.276069 (E_RNA) where: Base-Base interactions energy: -133.198 where: short stacking energy: -63.588 Base-Backbone interact. energy: -0.515 local terms energy: -66.037141 where: bonds (distance) C4'-P energy: -12.651 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.285714 Total energy: -184.809643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.809643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.065320 (E_RNA) where: Base-Base interactions energy: -122.446 where: short stacking energy: -41.799 Base-Backbone interact. energy: -0.552 local terms energy: -62.067489 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -9.466 flat angles P-C4'-P energy: -7.403 tors. eta vs tors. theta energy: -12.258 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -109.658577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.658577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.565725 (E_RNA) where: Base-Base interactions energy: -68.415 where: short stacking energy: -31.757 Base-Backbone interact. energy: -0.317 local terms energy: -53.834120 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -236.345928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.345928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.625719 (E_RNA) where: Base-Base interactions energy: -150.749 where: short stacking energy: -69.656 Base-Backbone interact. energy: -0.099 local terms energy: -85.875540 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -14.206 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.964286 Total energy: -204.522144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.522144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.676976 (E_RNA) where: Base-Base interactions energy: -130.289 where: short stacking energy: -40.601 Base-Backbone interact. energy: -0.966 local terms energy: -73.421926 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -15.374 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.028571 Total energy: -218.503397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.503397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.073911 (E_RNA) where: Base-Base interactions energy: -143.987 where: short stacking energy: -59.092 Base-Backbone interact. energy: -0.441 local terms energy: -74.646386 where: bonds (distance) C4'-P energy: -10.824 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -17.018 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: 4, replica: 6 ===================================== Write number: 162 Temperature: 1.092857 Total energy: -191.701003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.701003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.009645 (E_RNA) where: Base-Base interactions energy: -123.430 where: short stacking energy: -45.185 Base-Backbone interact. energy: 1.585 local terms energy: -70.961484 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 162 Temperature: 1.157143 Total energy: -199.936310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.936310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.455710 (E_RNA) where: Base-Base interactions energy: -143.585 where: short stacking energy: -58.245 Base-Backbone interact. energy: -0.511 local terms energy: -57.983649 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -10.457 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -10.808 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 162 Temperature: 1.221429 Total energy: -178.619016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.619016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.978469 (E_RNA) where: Base-Base interactions energy: -118.973 where: short stacking energy: -48.648 Base-Backbone interact. energy: -0.748 local terms energy: -64.256646 where: bonds (distance) C4'-P energy: -6.425 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -12.570 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 162 Temperature: 1.285714 Total energy: -177.835917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.835917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.438826 (E_RNA) where: Base-Base interactions energy: -131.864 where: short stacking energy: -51.990 Base-Backbone interact. energy: -0.370 local terms energy: -46.205106 where: bonds (distance) C4'-P energy: -5.998 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -12.458 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -12.107 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -106.897468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.897468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.955064 (E_RNA) where: Base-Base interactions energy: -78.942 where: short stacking energy: -22.883 Base-Backbone interact. energy: -0.308 local terms energy: -36.704977 where: bonds (distance) C4'-P energy: -6.333 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -6.024 flat angles P-C4'-P energy: -5.144 tors. eta vs tors. theta energy: -1.798 Dist. restrs. and SS energy: 9.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -230.499636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.499636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.689932 (E_RNA) where: Base-Base interactions energy: -152.720 where: short stacking energy: -68.892 Base-Backbone interact. energy: -0.084 local terms energy: -77.886083 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -16.178 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.964286 Total energy: -227.793294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.793294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.010316 (E_RNA) where: Base-Base interactions energy: -144.781 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.406 local terms energy: -82.823778 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -17.190 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: 5 ===================================== Write number: 163 Temperature: 1.028571 Total energy: -218.764103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.764103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.780443 (E_RNA) where: Base-Base interactions energy: -142.010 where: short stacking energy: -54.702 Base-Backbone interact. energy: -0.807 local terms energy: -76.963939 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -17.014 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -13.864 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: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.092857 Total energy: -207.423128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.423128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.647547 (E_RNA) where: Base-Base interactions energy: -135.775 where: short stacking energy: -53.352 Base-Backbone interact. energy: -0.595 local terms energy: -71.354051 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -12.446 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 163 Temperature: 1.157143 Total energy: -191.054962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.054962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.632736 (E_RNA) where: Base-Base interactions energy: -123.297 where: short stacking energy: -42.422 Base-Backbone interact. energy: -0.613 local terms energy: -68.602733 where: bonds (distance) C4'-P energy: -8.499 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.221429 Total energy: -190.664102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.664102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.151865 (E_RNA) where: Base-Base interactions energy: -128.602 where: short stacking energy: -49.260 Base-Backbone interact. energy: -0.776 local terms energy: -61.885610 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -14.311 flat angles C4'-P-C4' energy: -11.630 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.285714 Total energy: -172.013824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.013824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.612500 (E_RNA) where: Base-Base interactions energy: -115.172 where: short stacking energy: -44.905 Base-Backbone interact. energy: -0.920 local terms energy: -57.776751 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -12.956 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -10.556 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -130.126754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.126754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.589373 (E_RNA) where: Base-Base interactions energy: -82.817 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.328 local terms energy: -50.445091 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -9.546 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -1.057 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: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -243.603339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.603339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.666774 (E_RNA) where: Base-Base interactions energy: -160.329 where: short stacking energy: -71.611 Base-Backbone interact. energy: -0.079 local terms energy: -83.307040 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -19.644 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 164 Temperature: 0.964286 Total energy: -225.277711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.277711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.388853 (E_RNA) where: Base-Base interactions energy: -147.624 where: short stacking energy: -61.898 Base-Backbone interact. energy: 0.880 local terms energy: -79.705027 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.028571 Total energy: -216.751710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.751710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.962619 (E_RNA) where: Base-Base interactions energy: -147.562 where: short stacking energy: -57.104 Base-Backbone interact. energy: 1.691 local terms energy: -71.374468 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -13.744 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.092857 Total energy: -192.853514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.853514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.411478 (E_RNA) where: Base-Base interactions energy: -120.871 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.719 local terms energy: -71.822071 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -14.001 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 164 Temperature: 1.157143 Total energy: -208.110315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.110315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.181917 (E_RNA) where: Base-Base interactions energy: -137.365 where: short stacking energy: -49.056 Base-Backbone interact. energy: 0.021 local terms energy: -70.837305 where: bonds (distance) C4'-P energy: -12.734 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -12.938 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 164 Temperature: 1.221429 Total energy: -187.046848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.046848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.754591 (E_RNA) where: Base-Base interactions energy: -124.499 where: short stacking energy: -46.142 Base-Backbone interact. energy: -0.362 local terms energy: -62.893427 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -14.769 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -10.407 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.285714 Total energy: -178.758838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.758838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.909568 (E_RNA) where: Base-Base interactions energy: -112.973 where: short stacking energy: -35.362 Base-Backbone interact. energy: -1.501 local terms energy: -64.434955 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -119.103785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.103785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.390728 (E_RNA) where: Base-Base interactions energy: -78.691 where: short stacking energy: -23.190 Base-Backbone interact. energy: 0.285 local terms energy: -45.375371 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -13.334 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: 0.818 Dist. restrs. and SS energy: 4.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -239.486038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.486038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.534588 (E_RNA) where: Base-Base interactions energy: -164.257 where: short stacking energy: -67.004 Base-Backbone interact. energy: -0.005 local terms energy: -79.599678 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.328 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 165 Temperature: 0.964286 Total energy: -222.630134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.630134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.871869 (E_RNA) where: Base-Base interactions energy: -147.806 where: short stacking energy: -59.303 Base-Backbone interact. energy: -0.215 local terms energy: -74.851315 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -10.940 tors. eta vs tors. theta energy: -17.487 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: 3 ===================================== Write number: 165 Temperature: 1.028571 Total energy: -225.630637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.630637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.731751 (E_RNA) where: Base-Base interactions energy: -146.903 where: short stacking energy: -58.591 Base-Backbone interact. energy: -0.481 local terms energy: -78.402707 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -17.689 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.092857 Total energy: -202.084279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.084279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.325458 (E_RNA) where: Base-Base interactions energy: -127.995 where: short stacking energy: -52.564 Base-Backbone interact. energy: -0.315 local terms energy: -74.015481 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.920 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.157143 Total energy: -188.388605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.388605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.197659 (E_RNA) where: Base-Base interactions energy: -130.781 where: short stacking energy: -43.423 Base-Backbone interact. energy: 0.419 local terms energy: -58.836015 where: bonds (distance) C4'-P energy: -8.363 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -8.657 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 165 Temperature: 1.221429 Total energy: -175.801570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.801570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.190140 (E_RNA) where: Base-Base interactions energy: -123.322 where: short stacking energy: -40.916 Base-Backbone interact. energy: -0.387 local terms energy: -52.480828 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -8.453 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -9.908 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: 8 ===================================== Write number: 165 Temperature: 1.285714 Total energy: -165.785672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.785672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.661658 (E_RNA) where: Base-Base interactions energy: -104.827 where: short stacking energy: -29.885 Base-Backbone interact. energy: -0.764 local terms energy: -62.103317 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -14.348 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -8.138 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -142.073775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.073775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.003596 (E_RNA) where: Base-Base interactions energy: -97.491 where: short stacking energy: -31.077 Base-Backbone interact. energy: -0.330 local terms energy: -51.181969 where: bonds (distance) C4'-P energy: -14.286 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -2.078 tors. eta vs tors. theta energy: -5.865 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: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -246.156403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.156403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.275923 (E_RNA) where: Base-Base interactions energy: -161.810 where: short stacking energy: -71.721 Base-Backbone interact. energy: -0.006 local terms energy: -87.574087 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 166 Temperature: 0.964286 Total energy: -222.550593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.550593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.688505 (E_RNA) where: Base-Base interactions energy: -138.095 where: short stacking energy: -58.858 Base-Backbone interact. energy: -0.492 local terms energy: -84.115664 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.028571 Total energy: -223.975583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.975583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.109929 (E_RNA) where: Base-Base interactions energy: -151.320 where: short stacking energy: -65.669 Base-Backbone interact. energy: -0.593 local terms energy: -72.382012 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.092857 Total energy: -208.677934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.677934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.851040 (E_RNA) where: Base-Base interactions energy: -145.014 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.543 local terms energy: -63.952549 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.173 (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: 166 Temperature: 1.157143 Total energy: -191.456386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.456386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.479423 (E_RNA) where: Base-Base interactions energy: -129.801 where: short stacking energy: -44.051 Base-Backbone interact. energy: -0.922 local terms energy: -60.756737 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -10.400 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.221429 Total energy: -169.198770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.198770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.511329 (E_RNA) where: Base-Base interactions energy: -112.090 where: short stacking energy: -41.257 Base-Backbone interact. energy: -0.546 local terms energy: -59.187094 where: bonds (distance) C4'-P energy: -9.825 bonds (distance) P-C4' energy: -16.250 flat angles C4'-P-C4' energy: -13.145 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -9.944 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.285714 Total energy: -106.054293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.054293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.110841 (E_RNA) where: Base-Base interactions energy: -69.915 where: short stacking energy: -22.681 Base-Backbone interact. energy: 0.360 local terms energy: -46.030711 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -5.860 flat angles P-C4'-P energy: -4.791 tors. eta vs tors. theta energy: -5.258 Dist. restrs. and SS energy: 9.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -136.146355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.146355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.673645 (E_RNA) where: Base-Base interactions energy: -87.433 where: short stacking energy: -31.357 Base-Backbone interact. energy: -0.372 local terms energy: -52.869027 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 4.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -236.808094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.808094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.164337 (E_RNA) where: Base-Base interactions energy: -155.295 where: short stacking energy: -67.649 Base-Backbone interact. energy: -0.105 local terms energy: -82.272101 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -18.350 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.964286 Total energy: -234.854244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.854244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.904310 (E_RNA) where: Base-Base interactions energy: -153.778 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.464 local terms energy: -84.548824 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.886 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.028571 Total energy: -214.801181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.801181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.920631 (E_RNA) where: Base-Base interactions energy: -141.232 where: short stacking energy: -57.250 Base-Backbone interact. energy: -0.448 local terms energy: -73.357854 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -8.665 tors. eta vs tors. theta energy: -16.805 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.092857 Total energy: -212.069955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.069955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.173183 (E_RNA) where: Base-Base interactions energy: -145.604 where: short stacking energy: -61.243 Base-Backbone interact. energy: -0.506 local terms energy: -66.316353 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -11.255 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -16.365 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.157143 Total energy: -196.359256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.359256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.922588 (E_RNA) where: Base-Base interactions energy: -126.467 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.572 local terms energy: -69.883223 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -12.766 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: 6, replica: 1 ===================================== Write number: 167 Temperature: 1.221429 Total energy: -173.935777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.935777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.604996 (E_RNA) where: Base-Base interactions energy: -122.135 where: short stacking energy: -43.894 Base-Backbone interact. energy: 0.963 local terms energy: -54.432807 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -11.856 flat angles C4'-P-C4' energy: -8.257 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -11.592 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.285714 Total energy: -150.712563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.712563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.329046 (E_RNA) where: Base-Base interactions energy: -94.150 where: short stacking energy: -23.649 Base-Backbone interact. energy: -0.645 local terms energy: -61.260549 where: bonds (distance) C4'-P energy: -12.995 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -7.260 Dist. restrs. and SS energy: 3.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.727 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -150.580699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.580699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.902885 (E_RNA) where: Base-Base interactions energy: -100.821 where: short stacking energy: -37.506 Base-Backbone interact. energy: 1.857 local terms energy: -58.738925 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 5.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -242.277596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.277596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.358119 (E_RNA) where: Base-Base interactions energy: -161.712 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.105 local terms energy: -84.076306 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -13.578 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.536 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 168 Temperature: 0.964286 Total energy: -229.963584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.963584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.172103 (E_RNA) where: Base-Base interactions energy: -148.757 where: short stacking energy: -58.997 Base-Backbone interact. energy: -0.437 local terms energy: -81.251084 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -16.716 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.028571 Total energy: -215.249931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.249931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.676317 (E_RNA) where: Base-Base interactions energy: -135.631 where: short stacking energy: -57.073 Base-Backbone interact. energy: -0.478 local terms energy: -79.845831 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -14.349 Dist. restrs. and SS energy: 0.426 (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: 5 ===================================== Write number: 168 Temperature: 1.092857 Total energy: -204.675981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.675981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.873911 (E_RNA) where: Base-Base interactions energy: -137.013 where: short stacking energy: -53.355 Base-Backbone interact. energy: -0.832 local terms energy: -67.037156 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -11.997 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -13.262 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.157143 Total energy: -203.670998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.670998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.721180 (E_RNA) where: Base-Base interactions energy: -133.468 where: short stacking energy: -47.356 Base-Backbone interact. energy: -1.029 local terms energy: -69.713605 where: bonds (distance) C4'-P energy: -17.824 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -7.120 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 168 Temperature: 1.221429 Total energy: -170.472368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.472368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.098762 (E_RNA) where: Base-Base interactions energy: -112.328 where: short stacking energy: -38.028 Base-Backbone interact. energy: -1.274 local terms energy: -58.497468 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -9.466 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 1.626 (S_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: 168 Temperature: 1.285714 Total energy: -149.573056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.573056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.472945 (E_RNA) where: Base-Base interactions energy: -95.523 where: short stacking energy: -26.399 Base-Backbone interact. energy: 0.139 local terms energy: -58.210924 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -5.702 tors. eta vs tors. theta energy: -4.102 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -123.248306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.248306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.689384 (E_RNA) where: Base-Base interactions energy: -67.945 where: short stacking energy: -23.167 Base-Backbone interact. energy: -0.592 local terms energy: -59.290832 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -8.501 Dist. restrs. and SS energy: 4.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -240.289995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.289995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.411017 (E_RNA) where: Base-Base interactions energy: -155.996 where: short stacking energy: -73.526 Base-Backbone interact. energy: -0.086 local terms energy: -86.852797 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -19.609 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.524 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.964286 Total energy: -220.380962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.380962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.015307 (E_RNA) where: Base-Base interactions energy: -141.528 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.444 local terms energy: -79.680629 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 169 Temperature: 1.028571 Total energy: -226.437577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.437577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.459282 (E_RNA) where: Base-Base interactions energy: -148.608 where: short stacking energy: -65.803 Base-Backbone interact. energy: -0.481 local terms energy: -78.774189 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -17.434 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.092857 Total energy: -202.985698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.985698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.046620 (E_RNA) where: Base-Base interactions energy: -136.266 where: short stacking energy: -54.800 Base-Backbone interact. energy: -0.384 local terms energy: -66.396930 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.157143 Total energy: -204.218005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.218005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.316566 (E_RNA) where: Base-Base interactions energy: -128.340 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.602 local terms energy: -75.603926 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.099 (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: 1 ===================================== Write number: 169 Temperature: 1.221429 Total energy: -170.927809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.927809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.408319 (E_RNA) where: Base-Base interactions energy: -111.914 where: short stacking energy: -39.083 Base-Backbone interact. energy: -0.762 local terms energy: -58.732747 where: bonds (distance) C4'-P energy: -5.612 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 169 Temperature: 1.285714 Total energy: -104.386644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.386644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.624307 (E_RNA) where: Base-Base interactions energy: -64.003 where: short stacking energy: -26.758 Base-Backbone interact. energy: 0.182 local terms energy: -52.803369 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -6.459 tors. eta vs tors. theta energy: -0.754 Dist. restrs. and SS energy: 12.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -123.342633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.342633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.930052 (E_RNA) where: Base-Base interactions energy: -77.469 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.258 local terms energy: -51.203881 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -8.954 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -9.274 Dist. restrs. and SS energy: 5.587 (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: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -239.827043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.827043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.199529 (E_RNA) where: Base-Base interactions energy: -148.420 where: short stacking energy: -69.728 Base-Backbone interact. energy: -0.094 local terms energy: -93.242212 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.609 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.964286 Total energy: -236.423026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.423026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.652827 (E_RNA) where: Base-Base interactions energy: -156.971 where: short stacking energy: -69.646 Base-Backbone interact. energy: -0.296 local terms energy: -79.385360 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -14.735 flat angles C4'-P-C4' energy: -17.182 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -17.404 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: 3, replica: 3 ===================================== Write number: 170 Temperature: 1.028571 Total energy: -230.832641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.832641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.945791 (E_RNA) where: Base-Base interactions energy: -152.351 where: short stacking energy: -65.101 Base-Backbone interact. energy: -0.523 local terms energy: -79.208938 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.092857 Total energy: -195.700586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.700586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.256387 (E_RNA) where: Base-Base interactions energy: -129.653 where: short stacking energy: -44.815 Base-Backbone interact. energy: -0.246 local terms energy: -66.358278 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.157143 Total energy: -186.813734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.813734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.232669 (E_RNA) where: Base-Base interactions energy: -120.553 where: short stacking energy: -45.677 Base-Backbone interact. energy: -1.242 local terms energy: -65.437948 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -10.001 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.221429 Total energy: -183.555671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.555671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.789360 (E_RNA) where: Base-Base interactions energy: -129.852 where: short stacking energy: -48.895 Base-Backbone interact. energy: -0.277 local terms energy: -54.137569 where: bonds (distance) C4'-P energy: -12.778 bonds (distance) P-C4' energy: -8.932 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -7.847 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 170 Temperature: 1.285714 Total energy: -123.746050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.746050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.088412 (E_RNA) where: Base-Base interactions energy: -78.705 where: short stacking energy: -31.086 Base-Backbone interact. energy: -0.261 local terms energy: -48.833512 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -5.564 flat angles P-C4'-P energy: -7.877 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -123.703980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.703980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.103904 (E_RNA) where: Base-Base interactions energy: -96.474 where: short stacking energy: -31.529 Base-Backbone interact. energy: -0.683 local terms energy: -32.947324 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -3.643 flat angles P-C4'-P energy: 1.348 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 6.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -237.622791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.622791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.048808 (E_RNA) where: Base-Base interactions energy: -154.907 where: short stacking energy: -70.922 Base-Backbone interact. energy: -0.035 local terms energy: -87.558041 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -20.535 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 171 Temperature: 0.964286 Total energy: -219.738849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.738849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.823228 (E_RNA) where: Base-Base interactions energy: -144.802 where: short stacking energy: -62.518 Base-Backbone interact. energy: -0.367 local terms energy: -75.784023 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -15.499 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.028571 Total energy: -226.854289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.854289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.767434 (E_RNA) where: Base-Base interactions energy: -146.460 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.894 local terms energy: -81.119324 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 171 Temperature: 1.092857 Total energy: -201.334256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.334256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.782275 (E_RNA) where: Base-Base interactions energy: -123.427 where: short stacking energy: -44.740 Base-Backbone interact. energy: -0.543 local terms energy: -77.812595 where: bonds (distance) C4'-P energy: -15.765 bonds (distance) P-C4' energy: -19.859 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -9.724 tors. eta vs tors. theta energy: -14.764 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.157143 Total energy: -202.265230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.265230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.416182 (E_RNA) where: Base-Base interactions energy: -135.928 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.498 local terms energy: -65.990373 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -13.573 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -13.230 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.221429 Total energy: -163.411177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.411177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.962322 (E_RNA) where: Base-Base interactions energy: -106.784 where: short stacking energy: -39.199 Base-Backbone interact. energy: -0.162 local terms energy: -60.016717 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -8.675 Dist. restrs. and SS energy: 3.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.285714 Total energy: -172.989408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.989408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.818767 (E_RNA) where: Base-Base interactions energy: -117.904 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.185 local terms energy: -55.729393 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -4.464 tors. eta vs tors. theta energy: -15.083 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: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -122.009391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.009391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.474851 (E_RNA) where: Base-Base interactions energy: -79.100 where: short stacking energy: -24.676 Base-Backbone interact. energy: -0.015 local terms energy: -49.732612 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -5.673 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -0.980 Dist. restrs. and SS energy: 6.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -237.015581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.850766 (E_RNA) where: Base-Base interactions energy: -153.492 where: short stacking energy: -66.853 Base-Backbone interact. energy: -0.084 local terms energy: -87.578435 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.462 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -23.580 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 172 Temperature: 0.964286 Total energy: -222.921106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.921106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.137464 (E_RNA) where: Base-Base interactions energy: -146.206 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.373 local terms energy: -76.558446 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.028571 Total energy: -206.043748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.043748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.418847 (E_RNA) where: Base-Base interactions energy: -129.580 where: short stacking energy: -52.350 Base-Backbone interact. energy: -0.331 local terms energy: -77.302037 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.092857 Total energy: -212.026204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.026204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.137701 (E_RNA) where: Base-Base interactions energy: -145.508 where: short stacking energy: -55.783 Base-Backbone interact. energy: -0.564 local terms energy: -66.433310 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -9.361 flat angles C4'-P-C4' energy: -15.110 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.111 (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: 5 ===================================== Write number: 172 Temperature: 1.157143 Total energy: -203.536416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.536416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.844754 (E_RNA) where: Base-Base interactions energy: -130.129 where: short stacking energy: -52.048 Base-Backbone interact. energy: -0.522 local terms energy: -73.194080 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -16.618 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -13.873 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.221429 Total energy: -165.915481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.915481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.415424 (E_RNA) where: Base-Base interactions energy: -126.460 where: short stacking energy: -48.593 Base-Backbone interact. energy: -0.553 local terms energy: -39.784567 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: 0.658 tors. eta vs tors. theta energy: -9.135 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 172 Temperature: 1.285714 Total energy: -179.368463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.368463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.854656 (E_RNA) where: Base-Base interactions energy: -118.659 where: short stacking energy: -40.320 Base-Backbone interact. energy: -0.486 local terms energy: -62.783288 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -9.698 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.074 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -82.645565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.645565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.858732 (E_RNA) where: Base-Base interactions energy: -52.365 where: short stacking energy: -9.516 Base-Backbone interact. energy: -0.134 local terms energy: -40.360214 where: bonds (distance) C4'-P energy: -9.012 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: 7.645 Dist. restrs. and SS energy: 10.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -244.586111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.586111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.803839 (E_RNA) where: Base-Base interactions energy: -163.736 where: short stacking energy: -75.973 Base-Backbone interact. energy: -0.023 local terms energy: -81.289765 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -19.725 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 173 Temperature: 0.964286 Total energy: -215.675828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.675828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.882383 (E_RNA) where: Base-Base interactions energy: -140.121 where: short stacking energy: -58.172 Base-Backbone interact. energy: -0.431 local terms energy: -75.330127 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -13.616 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.028571 Total energy: -209.565575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.565575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.516270 (E_RNA) where: Base-Base interactions energy: -130.829 where: short stacking energy: -47.874 Base-Backbone interact. energy: -0.497 local terms energy: -79.276454 where: bonds (distance) C4'-P energy: -17.186 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -11.500 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.092857 Total energy: -220.356132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.356132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.848599 (E_RNA) where: Base-Base interactions energy: -154.206 where: short stacking energy: -68.238 Base-Backbone interact. energy: 1.670 local terms energy: -68.655401 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -14.254 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.157143 Total energy: -189.720954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.720954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.232629 (E_RNA) where: Base-Base interactions energy: -119.582 where: short stacking energy: -43.463 Base-Backbone interact. energy: -0.426 local terms energy: -70.224521 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -11.320 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: 6, replica: 7 ===================================== Write number: 173 Temperature: 1.221429 Total energy: -181.759246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.759246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.710260 (E_RNA) where: Base-Base interactions energy: -124.221 where: short stacking energy: -45.861 Base-Backbone interact. energy: -0.129 local terms energy: -59.522174 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.285714 Total energy: -180.787753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.787753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.304296 (E_RNA) where: Base-Base interactions energy: -114.131 where: short stacking energy: -40.781 Base-Backbone interact. energy: 0.022 local terms energy: -68.785436 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -96.609710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.609710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.098767 (E_RNA) where: Base-Base interactions energy: -59.948 where: short stacking energy: -23.016 Base-Backbone interact. energy: -0.879 local terms energy: -41.271518 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -4.627 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 5.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -257.799721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.799721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.001909 (E_RNA) where: Base-Base interactions energy: -167.982 where: short stacking energy: -80.796 Base-Backbone interact. energy: -0.001 local terms energy: -91.233470 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.964286 Total energy: -206.777203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.777203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.689685 (E_RNA) where: Base-Base interactions energy: -136.391 where: short stacking energy: -53.738 Base-Backbone interact. energy: 1.039 local terms energy: -72.337706 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -13.294 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.028571 Total energy: -213.076242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.076242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.592864 (E_RNA) where: Base-Base interactions energy: -138.204 where: short stacking energy: -51.788 Base-Backbone interact. energy: -0.640 local terms energy: -74.748626 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -12.496 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.092857 Total energy: -216.945373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.945373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.326863 (E_RNA) where: Base-Base interactions energy: -145.473 where: short stacking energy: -65.188 Base-Backbone interact. energy: -0.082 local terms energy: -71.772010 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -16.329 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 174 Temperature: 1.157143 Total energy: -189.318218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.318218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.586733 (E_RNA) where: Base-Base interactions energy: -129.879 where: short stacking energy: -44.201 Base-Backbone interact. energy: 1.609 local terms energy: -62.955437 where: bonds (distance) C4'-P energy: -14.367 bonds (distance) P-C4' energy: -14.256 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -12.216 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.639 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.221429 Total energy: -189.941780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.941780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.036055 (E_RNA) where: Base-Base interactions energy: -124.364 where: short stacking energy: -43.273 Base-Backbone interact. energy: -0.493 local terms energy: -65.178885 where: bonds (distance) C4'-P energy: -11.473 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -10.508 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.285714 Total energy: -180.601313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.601313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.703329 (E_RNA) where: Base-Base interactions energy: -117.437 where: short stacking energy: -35.886 Base-Backbone interact. energy: -0.928 local terms energy: -62.484340 where: bonds (distance) C4'-P energy: -7.540 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -10.450 tors. eta vs tors. theta energy: -11.503 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -121.271846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.271846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.585377 (E_RNA) where: Base-Base interactions energy: -87.367 where: short stacking energy: -24.962 Base-Backbone interact. energy: -0.137 local terms energy: -37.081600 where: bonds (distance) C4'-P energy: -10.016 bonds (distance) P-C4' energy: -9.351 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -3.256 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -249.815703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.815703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.896687 (E_RNA) where: Base-Base interactions energy: -158.298 where: short stacking energy: -69.162 Base-Backbone interact. energy: -0.001 local terms energy: -92.511786 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -22.488 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.964286 Total energy: -223.179100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.179100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.314106 (E_RNA) where: Base-Base interactions energy: -144.396 where: short stacking energy: -58.396 Base-Backbone interact. energy: -0.174 local terms energy: -79.027728 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.028571 Total energy: -221.651713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.651713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.700763 (E_RNA) where: Base-Base interactions energy: -138.965 where: short stacking energy: -54.623 Base-Backbone interact. energy: -1.328 local terms energy: -81.408196 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.092857 Total energy: -217.342881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.342881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.197108 (E_RNA) where: Base-Base interactions energy: -144.046 where: short stacking energy: -60.546 Base-Backbone interact. energy: -0.813 local terms energy: -73.858548 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -18.589 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 175 Temperature: 1.157143 Total energy: -187.647852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.647852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.073888 (E_RNA) where: Base-Base interactions energy: -116.856 where: short stacking energy: -40.487 Base-Backbone interact. energy: -0.392 local terms energy: -71.150045 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.221429 Total energy: -189.544677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.544677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.716417 (E_RNA) where: Base-Base interactions energy: -126.835 where: short stacking energy: -51.693 Base-Backbone interact. energy: -0.458 local terms energy: -62.423125 where: bonds (distance) C4'-P energy: -11.001 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -9.669 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.285714 Total energy: -163.393889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.393889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.957414 (E_RNA) where: Base-Base interactions energy: -118.845 where: short stacking energy: -42.278 Base-Backbone interact. energy: -0.270 local terms energy: -47.453964 where: bonds (distance) C4'-P energy: -10.494 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -11.460 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -7.193 Dist. restrs. and SS energy: 2.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -134.405247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.405247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.273830 (E_RNA) where: Base-Base interactions energy: -88.272 where: short stacking energy: -34.358 Base-Backbone interact. energy: -0.556 local terms energy: -54.445490 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 8.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -247.482601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.482601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.597644 (E_RNA) where: Base-Base interactions energy: -159.896 where: short stacking energy: -73.025 Base-Backbone interact. energy: -0.005 local terms energy: -88.040620 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.964286 Total energy: -222.068814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.068814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.292179 (E_RNA) where: Base-Base interactions energy: -146.952 where: short stacking energy: -60.928 Base-Backbone interact. energy: -0.098 local terms energy: -75.241608 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -16.272 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: 176 Temperature: 1.028571 Total energy: -217.239468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.239468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.005013 (E_RNA) where: Base-Base interactions energy: -143.122 where: short stacking energy: -60.121 Base-Backbone interact. energy: -1.033 local terms energy: -73.850077 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -13.770 Dist. restrs. and SS energy: 0.766 (S_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: 176 Temperature: 1.092857 Total energy: -221.195689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.195689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.221530 (E_RNA) where: Base-Base interactions energy: -154.557 where: short stacking energy: -65.874 Base-Backbone interact. energy: -0.543 local terms energy: -66.121914 where: bonds (distance) C4'-P energy: -8.979 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 176 Temperature: 1.157143 Total energy: -196.266046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.266046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.542173 (E_RNA) where: Base-Base interactions energy: -136.852 where: short stacking energy: -55.855 Base-Backbone interact. energy: -0.292 local terms energy: -60.144644 where: bonds (distance) C4'-P energy: -4.549 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -13.060 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.221429 Total energy: -175.313412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.313412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.539372 (E_RNA) where: Base-Base interactions energy: -118.687 where: short stacking energy: -41.043 Base-Backbone interact. energy: -0.383 local terms energy: -58.690882 where: bonds (distance) C4'-P energy: -11.285 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.285714 Total energy: -167.823448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.823448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.382579 (E_RNA) where: Base-Base interactions energy: -109.843 where: short stacking energy: -32.944 Base-Backbone interact. energy: -0.887 local terms energy: -58.429397 where: bonds (distance) C4'-P energy: -10.298 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -10.175 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -8.907 Dist. restrs. and SS energy: 0.559 (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: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -116.544576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.544576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.894673 (E_RNA) where: Base-Base interactions energy: -84.067 where: short stacking energy: -27.099 Base-Backbone interact. energy: -0.188 local terms energy: -50.952907 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -12.506 flat angles C4'-P-C4' energy: -11.118 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.313 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -247.674004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.674004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.798878 (E_RNA) where: Base-Base interactions energy: -159.947 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.046 local terms energy: -87.806491 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -21.648 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.964286 Total energy: -213.524899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.524899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.785784 (E_RNA) where: Base-Base interactions energy: -140.866 where: short stacking energy: -59.547 Base-Backbone interact. energy: -0.496 local terms energy: -73.045468 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.028571 Total energy: -219.228712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.228712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.606957 (E_RNA) where: Base-Base interactions energy: -141.287 where: short stacking energy: -57.841 Base-Backbone interact. energy: -0.287 local terms energy: -78.033037 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -13.571 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.092857 Total energy: -213.069232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.069232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.275059 (E_RNA) where: Base-Base interactions energy: -143.612 where: short stacking energy: -65.853 Base-Backbone interact. energy: 3.049 local terms energy: -73.009073 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.206 (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: 5 ===================================== Write number: 177 Temperature: 1.157143 Total energy: -183.653921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.653921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.854585 (E_RNA) where: Base-Base interactions energy: -117.881 where: short stacking energy: -39.068 Base-Backbone interact. energy: 0.628 local terms energy: -66.602045 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -8.417 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -10.421 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.221429 Total energy: -180.259579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.259579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.425204 (E_RNA) where: Base-Base interactions energy: -116.268 where: short stacking energy: -43.096 Base-Backbone interact. energy: 0.925 local terms energy: -67.082300 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -9.331 Dist. restrs. and SS energy: 2.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.285714 Total energy: -185.530495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.530495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.977249 (E_RNA) where: Base-Base interactions energy: -126.133 where: short stacking energy: -42.646 Base-Backbone interact. energy: -0.364 local terms energy: -61.244474 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -14.154 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -10.230 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -117.796520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.796520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.399584 (E_RNA) where: Base-Base interactions energy: -70.158 where: short stacking energy: -25.220 Base-Backbone interact. energy: -0.515 local terms energy: -65.324234 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -6.673 Dist. restrs. and SS energy: 17.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -244.055876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.055876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.249258 (E_RNA) where: Base-Base interactions energy: -163.212 where: short stacking energy: -73.375 Base-Backbone interact. energy: -0.045 local terms energy: -80.991920 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -20.802 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: 1 ===================================== Write number: 178 Temperature: 0.964286 Total energy: -216.675521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.675521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.121100 (E_RNA) where: Base-Base interactions energy: -142.450 where: short stacking energy: -60.695 Base-Backbone interact. energy: -0.697 local terms energy: -73.974839 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -14.741 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.028571 Total energy: -218.337314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.337314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.488373 (E_RNA) where: Base-Base interactions energy: -150.074 where: short stacking energy: -61.270 Base-Backbone interact. energy: -0.139 local terms energy: -68.275253 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -12.424 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.092857 Total energy: -215.724968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.724968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.899766 (E_RNA) where: Base-Base interactions energy: -142.604 where: short stacking energy: -52.587 Base-Backbone interact. energy: -0.535 local terms energy: -74.172540 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -17.649 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -15.460 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 178 Temperature: 1.157143 Total energy: -211.232592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.232592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.436315 (E_RNA) where: Base-Base interactions energy: -145.301 where: short stacking energy: -60.002 Base-Backbone interact. energy: -0.847 local terms energy: -66.215472 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: -12.275 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.221429 Total energy: -148.240376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.240376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.960565 (E_RNA) where: Base-Base interactions energy: -95.430 where: short stacking energy: -34.564 Base-Backbone interact. energy: -0.152 local terms energy: -56.378522 where: bonds (distance) C4'-P energy: -8.385 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 3.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 178 Temperature: 1.285714 Total energy: -167.691049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.691049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.453075 (E_RNA) where: Base-Base interactions energy: -117.995 where: short stacking energy: -37.269 Base-Backbone interact. energy: -0.221 local terms energy: -50.496171 where: bonds (distance) C4'-P energy: -12.323 bonds (distance) P-C4' energy: -11.671 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -8.361 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -115.527818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.527818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.788224 (E_RNA) where: Base-Base interactions energy: -68.328 where: short stacking energy: -25.550 Base-Backbone interact. energy: -0.664 local terms energy: -61.795783 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -6.543 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 15.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -231.879602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.879602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.558615 (E_RNA) where: Base-Base interactions energy: -151.430 where: short stacking energy: -65.967 Base-Backbone interact. energy: -0.033 local terms energy: -81.095097 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -20.745 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: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.964286 Total energy: -219.817619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.817619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.824778 (E_RNA) where: Base-Base interactions energy: -146.839 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.253 local terms energy: -72.732245 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -13.028 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.028571 Total energy: -204.309027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.309027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.630800 (E_RNA) where: Base-Base interactions energy: -134.564 where: short stacking energy: -59.582 Base-Backbone interact. energy: -0.674 local terms energy: -69.392338 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -13.198 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.092857 Total energy: -213.179735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.179735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.827240 (E_RNA) where: Base-Base interactions energy: -134.912 where: short stacking energy: -57.843 Base-Backbone interact. energy: -0.590 local terms energy: -79.583228 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -19.895 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.157143 Total energy: -177.803227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.803227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.947928 (E_RNA) where: Base-Base interactions energy: -122.487 where: short stacking energy: -39.378 Base-Backbone interact. energy: -0.766 local terms energy: -57.272448 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -8.813 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -11.288 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.578 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 179 Temperature: 1.221429 Total energy: -138.087924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.087924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.832922 (E_RNA) where: Base-Base interactions energy: -90.276 where: short stacking energy: -32.244 Base-Backbone interact. energy: 2.003 local terms energy: -56.560058 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -12.573 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -4.726 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: 7, replica: 5 ===================================== Write number: 179 Temperature: 1.285714 Total energy: -157.999506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.999506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.763386 (E_RNA) where: Base-Base interactions energy: -93.754 where: short stacking energy: -38.524 Base-Backbone interact. energy: 0.031 local terms energy: -66.039847 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -8.260 Dist. restrs. and SS energy: 1.764 (S_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: 179 Temperature: 1.350000 Total energy: -127.205015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.205015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.811835 (E_RNA) where: Base-Base interactions energy: -88.727 where: short stacking energy: -27.708 Base-Backbone interact. energy: -2.821 local terms energy: -42.263573 where: bonds (distance) C4'-P energy: -6.905 bonds (distance) P-C4' energy: -7.625 flat angles C4'-P-C4' energy: -12.074 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -3.324 Dist. restrs. and SS energy: 6.607 (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: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -235.411920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.411920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.686232 (E_RNA) where: Base-Base interactions energy: -154.883 where: short stacking energy: -63.967 Base-Backbone interact. energy: -0.032 local terms energy: -80.771246 where: bonds (distance) C4'-P energy: -15.050 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -19.208 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: 3 ===================================== Write number: 180 Temperature: 0.964286 Total energy: -223.179958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.179958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.334608 (E_RNA) where: Base-Base interactions energy: -149.441 where: short stacking energy: -66.893 Base-Backbone interact. energy: -0.100 local terms energy: -73.793938 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 180 Temperature: 1.028571 Total energy: -220.601967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.601967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.858993 (E_RNA) where: Base-Base interactions energy: -147.044 where: short stacking energy: -64.303 Base-Backbone interact. energy: -0.723 local terms energy: -74.077986 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -16.063 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -16.022 Dist. restrs. and SS energy: 0.257 (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: 1 ===================================== Write number: 180 Temperature: 1.092857 Total energy: -191.635965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.635965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.466887 (E_RNA) where: Base-Base interactions energy: -125.119 where: short stacking energy: -50.141 Base-Backbone interact. energy: 0.501 local terms energy: -67.849304 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.157143 Total energy: -165.088538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.088538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.891919 (E_RNA) where: Base-Base interactions energy: -108.856 where: short stacking energy: -50.717 Base-Backbone interact. energy: -0.570 local terms energy: -61.634277 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -4.700 tors. eta vs tors. theta energy: -10.334 Dist. restrs. and SS energy: 5.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.221429 Total energy: -176.883833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.883833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.001280 (E_RNA) where: Base-Base interactions energy: -115.971 where: short stacking energy: -40.360 Base-Backbone interact. energy: -0.880 local terms energy: -61.651059 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -13.280 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: -10.360 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.285714 Total energy: -146.950568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.950568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.316717 (E_RNA) where: Base-Base interactions energy: -93.808 where: short stacking energy: -31.060 Base-Backbone interact. energy: -0.254 local terms energy: -56.254428 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -16.465 flat angles P-C4'-P energy: -7.837 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 3.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -146.130655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.130655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.396636 (E_RNA) where: Base-Base interactions energy: -92.217 where: short stacking energy: -25.864 Base-Backbone interact. energy: -0.420 local terms energy: -55.759537 where: bonds (distance) C4'-P energy: -13.150 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -12.522 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -3.135 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: 1, replica: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -238.288812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.288812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.713644 (E_RNA) where: Base-Base interactions energy: -158.155 where: short stacking energy: -69.083 Base-Backbone interact. energy: -0.093 local terms energy: -81.417253 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.964286 Total energy: -221.096317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.096317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.161663 (E_RNA) where: Base-Base interactions energy: -143.108 where: short stacking energy: -62.503 Base-Backbone interact. energy: 1.194 local terms energy: -79.267098 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -17.588 Dist. restrs. and SS energy: 0.065 (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: 6 ===================================== Write number: 181 Temperature: 1.028571 Total energy: -227.668636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.668636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.817880 (E_RNA) where: Base-Base interactions energy: -151.788 where: short stacking energy: -64.543 Base-Backbone interact. energy: -0.621 local terms energy: -75.763975 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.149 (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: 7 ===================================== Write number: 181 Temperature: 1.092857 Total energy: -174.149411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.149411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.976922 (E_RNA) where: Base-Base interactions energy: -119.940 where: short stacking energy: -53.583 Base-Backbone interact. energy: -0.447 local terms energy: -56.618733 where: bonds (distance) C4'-P energy: -7.310 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -10.428 Dist. restrs. and SS energy: 2.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 181 Temperature: 1.157143 Total energy: -201.018165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.018165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.227544 (E_RNA) where: Base-Base interactions energy: -128.981 where: short stacking energy: -52.443 Base-Backbone interact. energy: -0.327 local terms energy: -71.918631 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -9.634 tors. eta vs tors. theta energy: -5.831 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.221429 Total energy: -151.920852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.920852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.729912 (E_RNA) where: Base-Base interactions energy: -96.684 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.356 local terms energy: -60.659343 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -13.382 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -7.898 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.285714 Total energy: -166.879810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.879810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.747397 (E_RNA) where: Base-Base interactions energy: -115.002 where: short stacking energy: -37.834 Base-Backbone interact. energy: -0.942 local terms energy: -51.991856 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -7.108 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -4.172 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -149.769035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.769035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.160118 (E_RNA) where: Base-Base interactions energy: -94.695 where: short stacking energy: -34.710 Base-Backbone interact. energy: -0.815 local terms energy: -55.650601 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -14.275 flat angles C4'-P-C4' energy: -8.860 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -8.414 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -241.890607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.890607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.646729 (E_RNA) where: Base-Base interactions energy: -155.901 where: short stacking energy: -71.889 Base-Backbone interact. energy: -0.073 local terms energy: -87.780345 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -21.392 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.964286 Total energy: -201.191035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.191035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.888467 (E_RNA) where: Base-Base interactions energy: -131.437 where: short stacking energy: -52.062 Base-Backbone interact. energy: -0.022 local terms energy: -71.575823 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -10.130 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 182 Temperature: 1.028571 Total energy: -216.255025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.255025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.654067 (E_RNA) where: Base-Base interactions energy: -146.602 where: short stacking energy: -58.940 Base-Backbone interact. energy: -0.619 local terms energy: -74.478924 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -7.941 tors. eta vs tors. theta energy: -17.984 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.092857 Total energy: -188.394507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.394507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.425893 (E_RNA) where: Base-Base interactions energy: -129.971 where: short stacking energy: -52.441 Base-Backbone interact. energy: -0.133 local terms energy: -61.855781 where: bonds (distance) C4'-P energy: -10.450 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -14.556 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.157143 Total energy: -151.987133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.987133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.658018 (E_RNA) where: Base-Base interactions energy: -101.529 where: short stacking energy: -44.333 Base-Backbone interact. energy: -0.392 local terms energy: -56.786194 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -6.333 flat angles P-C4'-P energy: -7.293 tors. eta vs tors. theta energy: -11.031 Dist. restrs. and SS energy: 6.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 182 Temperature: 1.221429 Total energy: -184.965484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.965484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.307395 (E_RNA) where: Base-Base interactions energy: -132.192 where: short stacking energy: -50.835 Base-Backbone interact. energy: 0.360 local terms energy: -53.475245 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -8.350 flat angles C4'-P-C4' energy: -12.745 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -11.343 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.285714 Total energy: -159.695502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.695502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.306828 (E_RNA) where: Base-Base interactions energy: -108.284 where: short stacking energy: -37.957 Base-Backbone interact. energy: -1.487 local terms energy: -52.535256 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -8.348 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: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -160.580773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.580773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.882046 (E_RNA) where: Base-Base interactions energy: -108.740 where: short stacking energy: -39.346 Base-Backbone interact. energy: -1.038 local terms energy: -54.874790 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -4.176 tors. eta vs tors. theta energy: -7.263 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -252.575475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.575475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.658316 (E_RNA) where: Base-Base interactions energy: -160.874 where: short stacking energy: -75.238 Base-Backbone interact. energy: -0.159 local terms energy: -93.439039 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -25.074 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.814 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.964286 Total energy: -214.553678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.553678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.733623 (E_RNA) where: Base-Base interactions energy: -149.471 where: short stacking energy: -63.394 Base-Backbone interact. energy: 0.019 local terms energy: -70.384124 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -16.084 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -13.412 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.102 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.028571 Total energy: -209.786688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.786688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.153579 (E_RNA) where: Base-Base interactions energy: -139.208 where: short stacking energy: -61.460 Base-Backbone interact. energy: -0.038 local terms energy: -71.907793 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -14.478 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 1.367 (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: 7 ===================================== Write number: 183 Temperature: 1.092857 Total energy: -192.025910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.025910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.983765 (E_RNA) where: Base-Base interactions energy: -125.020 where: short stacking energy: -48.086 Base-Backbone interact. energy: -0.356 local terms energy: -68.198470 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -10.757 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 183 Temperature: 1.157143 Total energy: -181.388405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.388405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.952976 (E_RNA) where: Base-Base interactions energy: -119.316 where: short stacking energy: -41.181 Base-Backbone interact. energy: -0.040 local terms energy: -65.898906 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -10.679 tors. eta vs tors. theta energy: -11.395 Dist. restrs. and SS energy: 3.565 (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: 1 ===================================== Write number: 183 Temperature: 1.221429 Total energy: -173.525052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.525052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.129597 (E_RNA) where: Base-Base interactions energy: -108.959 where: short stacking energy: -34.306 Base-Backbone interact. energy: -0.484 local terms energy: -64.686795 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.779 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -10.547 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.285714 Total energy: -155.930578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.930578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.123280 (E_RNA) where: Base-Base interactions energy: -101.398 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.956 local terms energy: -57.770014 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -9.131 flat angles C4'-P-C4' energy: -13.587 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 4.193 (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: 8 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -144.535516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.535516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.757935 (E_RNA) where: Base-Base interactions energy: -93.430 where: short stacking energy: -30.048 Base-Backbone interact. energy: 2.326 local terms energy: -54.653598 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -4.813 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: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -238.569711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.569711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.770140 (E_RNA) where: Base-Base interactions energy: -160.978 where: short stacking energy: -73.864 Base-Backbone interact. energy: -0.033 local terms energy: -78.259633 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.964286 Total energy: -213.157245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.157245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.288063 (E_RNA) where: Base-Base interactions energy: -138.545 where: short stacking energy: -52.373 Base-Backbone interact. energy: -0.455 local terms energy: -80.210720 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -15.005 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.923 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.028571 Total energy: -196.699042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.699042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.458710 (E_RNA) where: Base-Base interactions energy: -128.795 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.284 local terms energy: -70.379131 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -12.644 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.092857 Total energy: -188.604438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.604438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.415906 (E_RNA) where: Base-Base interactions energy: -124.302 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.246 local terms energy: -64.868176 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.157143 Total energy: -180.349153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.349153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.297679 (E_RNA) where: Base-Base interactions energy: -113.024 where: short stacking energy: -47.069 Base-Backbone interact. energy: -0.175 local terms energy: -71.098661 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -16.638 Dist. restrs. and SS energy: 3.949 (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: 1 ===================================== Write number: 184 Temperature: 1.221429 Total energy: -164.844518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.844518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.059524 (E_RNA) where: Base-Base interactions energy: -108.791 where: short stacking energy: -39.388 Base-Backbone interact. energy: 4.121 local terms energy: -66.389689 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -18.233 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -6.503 Dist. restrs. and SS energy: 6.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.285714 Total energy: -158.544361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.544361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.648127 (E_RNA) where: Base-Base interactions energy: -111.436 where: short stacking energy: -47.601 Base-Backbone interact. energy: -0.520 local terms energy: -49.692525 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -10.260 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -111.822702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.822702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.007511 (E_RNA) where: Base-Base interactions energy: -69.650 where: short stacking energy: -18.897 Base-Backbone interact. energy: -0.585 local terms energy: -44.771595 where: bonds (distance) C4'-P energy: -9.227 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -5.293 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -2.822 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -239.687068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.687068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.190850 (E_RNA) where: Base-Base interactions energy: -158.741 where: short stacking energy: -70.439 Base-Backbone interact. energy: -0.079 local terms energy: -81.371128 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.964286 Total energy: -218.514681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.514681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.721983 (E_RNA) where: Base-Base interactions energy: -147.473 where: short stacking energy: -60.043 Base-Backbone interact. energy: -0.621 local terms energy: -73.385071 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -13.797 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.757 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.028571 Total energy: -185.760144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.760144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.356573 (E_RNA) where: Base-Base interactions energy: -121.816 where: short stacking energy: -49.955 Base-Backbone interact. energy: -0.509 local terms energy: -64.168007 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -8.345 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.092857 Total energy: -208.358088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.358088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.428293 (E_RNA) where: Base-Base interactions energy: -136.564 where: short stacking energy: -53.516 Base-Backbone interact. energy: -0.401 local terms energy: -72.434312 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.157143 Total energy: -153.646378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.646378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.412014 (E_RNA) where: Base-Base interactions energy: -96.440 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.059 local terms energy: -68.239672 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -6.562 Dist. restrs. and SS energy: 10.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.221429 Total energy: -175.589909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.589909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.639308 (E_RNA) where: Base-Base interactions energy: -113.475 where: short stacking energy: -45.672 Base-Backbone interact. energy: -0.247 local terms energy: -62.917495 where: bonds (distance) C4'-P energy: -11.945 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -13.865 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.285714 Total energy: -148.626262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.626262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.401430 (E_RNA) where: Base-Base interactions energy: -103.414 where: short stacking energy: -36.536 Base-Backbone interact. energy: -0.370 local terms energy: -46.651396 where: bonds (distance) C4'-P energy: -6.027 bonds (distance) P-C4' energy: -11.486 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.775 (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: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -86.794014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.794014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.162641 (E_RNA) where: Base-Base interactions energy: -50.331 where: short stacking energy: -11.766 Base-Backbone interact. energy: -1.690 local terms energy: -41.141606 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -1.592 tors. eta vs tors. theta energy: 3.763 Dist. restrs. and SS energy: 6.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -244.758715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.758715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.785438 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -69.209 Base-Backbone interact. energy: -0.150 local terms energy: -87.283279 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -22.710 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 186 Temperature: 0.964286 Total energy: -222.450285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.450285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.674774 (E_RNA) where: Base-Base interactions energy: -147.504 where: short stacking energy: -65.041 Base-Backbone interact. energy: 2.829 local terms energy: -79.870165 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -16.760 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.028571 Total energy: -199.753866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.753866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.065888 (E_RNA) where: Base-Base interactions energy: -129.356 where: short stacking energy: -51.383 Base-Backbone interact. energy: 0.412 local terms energy: -71.122337 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -11.252 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -15.957 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.092857 Total energy: -170.510320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.510320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.540844 (E_RNA) where: Base-Base interactions energy: -117.263 where: short stacking energy: -48.092 Base-Backbone interact. energy: 3.675 local terms energy: -58.952215 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -10.947 flat angles C4'-P-C4' energy: -11.512 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -12.744 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.157143 Total energy: -180.408589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.408589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.986020 (E_RNA) where: Base-Base interactions energy: -115.568 where: short stacking energy: -48.195 Base-Backbone interact. energy: -0.273 local terms energy: -66.144892 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -2.133 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.221429 Total energy: -179.709319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.709319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.627610 (E_RNA) where: Base-Base interactions energy: -118.949 where: short stacking energy: -50.507 Base-Backbone interact. energy: -0.646 local terms energy: -70.787576 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -15.799 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -12.351 Dist. restrs. and SS energy: 8.918 (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: 8 ===================================== Write number: 186 Temperature: 1.285714 Total energy: -102.925483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.925483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.491239 (E_RNA) where: Base-Base interactions energy: -61.031 where: short stacking energy: -18.463 Base-Backbone interact. energy: -0.906 local terms energy: -51.554255 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -7.900 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 10.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -150.907121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.907121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.185194 (E_RNA) where: Base-Base interactions energy: -108.845 where: short stacking energy: -33.915 Base-Backbone interact. energy: 0.054 local terms energy: -44.177500 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -4.288 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -231.171928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.171928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.853567 (E_RNA) where: Base-Base interactions energy: -145.679 where: short stacking energy: -58.361 Base-Backbone interact. energy: -0.106 local terms energy: -86.068334 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -16.273 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -20.340 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: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.964286 Total energy: -217.521192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.521192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.218372 (E_RNA) where: Base-Base interactions energy: -145.074 where: short stacking energy: -65.995 Base-Backbone interact. energy: -0.577 local terms energy: -73.146857 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -14.891 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.028571 Total energy: -207.060073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.060073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.302135 (E_RNA) where: Base-Base interactions energy: -143.951 where: short stacking energy: -55.440 Base-Backbone interact. energy: -0.221 local terms energy: -63.471881 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -10.191 flat angles P-C4'-P energy: -2.997 tors. eta vs tors. theta energy: -16.797 Dist. restrs. and SS energy: 0.242 (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: 5 ===================================== Write number: 187 Temperature: 1.092857 Total energy: -198.854344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.854344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.990011 (E_RNA) where: Base-Base interactions energy: -124.358 where: short stacking energy: -57.068 Base-Backbone interact. energy: -0.937 local terms energy: -74.694174 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.157143 Total energy: -167.114944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.114944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.474852 (E_RNA) where: Base-Base interactions energy: -109.045 where: short stacking energy: -37.960 Base-Backbone interact. energy: 0.699 local terms energy: -61.282781 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -7.489 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -9.970 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.221429 Total energy: -173.927484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.927484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.206742 (E_RNA) where: Base-Base interactions energy: -117.984 where: short stacking energy: -49.036 Base-Backbone interact. energy: 1.911 local terms energy: -68.293682 where: bonds (distance) C4'-P energy: -12.784 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 9.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.285714 Total energy: -101.720686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.720686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.891802 (E_RNA) where: Base-Base interactions energy: -55.156 where: short stacking energy: -19.867 Base-Backbone interact. energy: -1.227 local terms energy: -54.509250 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -9.978 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -5.764 tors. eta vs tors. theta energy: -5.077 Dist. restrs. and SS energy: 9.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -148.321853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.321853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.451841 (E_RNA) where: Base-Base interactions energy: -97.944 where: short stacking energy: -41.762 Base-Backbone interact. energy: -0.290 local terms energy: -54.218053 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 4.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -235.986745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.986745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.455728 (E_RNA) where: Base-Base interactions energy: -154.414 where: short stacking energy: -68.183 Base-Backbone interact. energy: -0.755 local terms energy: -81.358943 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 188 Temperature: 0.964286 Total energy: -223.304501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.304501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.041649 (E_RNA) where: Base-Base interactions energy: -148.976 where: short stacking energy: -59.213 Base-Backbone interact. energy: -0.063 local terms energy: -75.002484 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -14.178 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -19.040 Dist. restrs. and SS energy: 0.737 (S_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: 188 Temperature: 1.028571 Total energy: -207.269540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.269540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.985853 (E_RNA) where: Base-Base interactions energy: -133.119 where: short stacking energy: -58.304 Base-Backbone interact. energy: -0.872 local terms energy: -73.994137 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -15.921 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.092857 Total energy: -191.090657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.090657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.242607 (E_RNA) where: Base-Base interactions energy: -135.215 where: short stacking energy: -49.083 Base-Backbone interact. energy: -0.282 local terms energy: -55.745386 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -6.367 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 188 Temperature: 1.157143 Total energy: -168.951965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.951965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.690438 (E_RNA) where: Base-Base interactions energy: -112.762 where: short stacking energy: -39.789 Base-Backbone interact. energy: 0.211 local terms energy: -65.139229 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -10.228 Dist. restrs. and SS energy: 8.738 (S_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: 188 Temperature: 1.221429 Total energy: -157.942691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.942691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.959485 (E_RNA) where: Base-Base interactions energy: -108.745 where: short stacking energy: -38.380 Base-Backbone interact. energy: -0.451 local terms energy: -53.624978 where: bonds (distance) C4'-P energy: -9.958 bonds (distance) P-C4' energy: -10.463 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -12.253 Dist. restrs. and SS energy: 4.017 (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: 188 Temperature: 1.285714 Total energy: -163.019791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.019791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.889194 (E_RNA) where: Base-Base interactions energy: -102.771 where: short stacking energy: -44.751 Base-Backbone interact. energy: -0.288 local terms energy: -61.266207 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -7.771 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -120.963489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.963489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.131614 (E_RNA) where: Base-Base interactions energy: -76.318 where: short stacking energy: -27.328 Base-Backbone interact. energy: -1.138 local terms energy: -52.675332 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -12.918 flat angles C4'-P-C4' energy: -9.360 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -6.729 Dist. restrs. and SS energy: 9.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -231.936602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.936602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.053692 (E_RNA) where: Base-Base interactions energy: -153.947 where: short stacking energy: -64.204 Base-Backbone interact. energy: 0.276 local terms energy: -78.525986 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -17.931 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 189 Temperature: 0.964286 Total energy: -228.017014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.017014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.104670 (E_RNA) where: Base-Base interactions energy: -152.607 where: short stacking energy: -71.033 Base-Backbone interact. energy: -0.106 local terms energy: -80.617049 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -19.719 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 189 Temperature: 1.028571 Total energy: -217.567095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.567095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.669887 (E_RNA) where: Base-Base interactions energy: -138.848 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.563 local terms energy: -78.259160 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -15.561 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.092857 Total energy: -186.777268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.777268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.150627 (E_RNA) where: Base-Base interactions energy: -127.046 where: short stacking energy: -56.512 Base-Backbone interact. energy: -0.394 local terms energy: -67.710860 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -12.950 Dist. restrs. and SS energy: 8.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.157143 Total energy: -199.629879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.629879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.032743 (E_RNA) where: Base-Base interactions energy: -129.335 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.249 local terms energy: -73.626440 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 189 Temperature: 1.221429 Total energy: -177.342759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.342759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.694726 (E_RNA) where: Base-Base interactions energy: -126.135 where: short stacking energy: -46.671 Base-Backbone interact. energy: 0.567 local terms energy: -52.126954 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -6.017 flat angles P-C4'-P energy: -4.712 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.285714 Total energy: -148.890225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.890225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.320168 (E_RNA) where: Base-Base interactions energy: -98.606 where: short stacking energy: -44.241 Base-Backbone interact. energy: 0.540 local terms energy: -54.254230 where: bonds (distance) C4'-P energy: -10.262 bonds (distance) P-C4' energy: -13.303 flat angles C4'-P-C4' energy: -11.456 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 3.430 (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: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -127.314386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.314386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.473574 (E_RNA) where: Base-Base interactions energy: -79.669 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.336 local terms energy: -52.468077 where: bonds (distance) C4'-P energy: -11.232 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 5.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -228.370485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.370485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.087764 (E_RNA) where: Base-Base interactions energy: -146.482 where: short stacking energy: -67.898 Base-Backbone interact. energy: -1.130 local terms energy: -81.476447 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.964286 Total energy: -236.672692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.672692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.226257 (E_RNA) where: Base-Base interactions energy: -153.239 where: short stacking energy: -66.815 Base-Backbone interact. energy: -0.175 local terms energy: -84.990030 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.028571 Total energy: -206.943357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.943357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.384653 (E_RNA) where: Base-Base interactions energy: -136.495 where: short stacking energy: -51.506 Base-Backbone interact. energy: -0.592 local terms energy: -70.298170 where: bonds (distance) C4'-P energy: -9.607 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -15.507 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.092857 Total energy: -185.612924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.612924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.626097 (E_RNA) where: Base-Base interactions energy: -121.539 where: short stacking energy: -50.159 Base-Backbone interact. energy: -0.082 local terms energy: -69.005155 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -9.503 Dist. restrs. and SS energy: 5.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.157143 Total energy: -189.143752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.143752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.950890 (E_RNA) where: Base-Base interactions energy: -129.412 where: short stacking energy: -46.497 Base-Backbone interact. energy: -0.031 local terms energy: -62.515435 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -7.546 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.008 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 190 Temperature: 1.221429 Total energy: -171.541818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.462778 (E_RNA) where: Base-Base interactions energy: -117.995 where: short stacking energy: -50.800 Base-Backbone interact. energy: -0.581 local terms energy: -54.886750 where: bonds (distance) C4'-P energy: -7.698 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -6.547 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 190 Temperature: 1.285714 Total energy: -165.944284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.944284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.671586 (E_RNA) where: Base-Base interactions energy: -110.237 where: short stacking energy: -41.016 Base-Backbone interact. energy: -0.722 local terms energy: -56.932313 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -10.715 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -156.047802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.047802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.788628 (E_RNA) where: Base-Base interactions energy: -109.490 where: short stacking energy: -43.907 Base-Backbone interact. energy: -0.475 local terms energy: -50.981055 where: bonds (distance) C4'-P energy: -7.755 bonds (distance) P-C4' energy: -11.895 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -13.429 Dist. restrs. and SS energy: 3.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -217.194766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.194766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.389096 (E_RNA) where: Base-Base interactions energy: -143.401 where: short stacking energy: -58.769 Base-Backbone interact. energy: -1.875 local terms energy: -72.358041 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.964286 Total energy: -231.495266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.495266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.234706 (E_RNA) where: Base-Base interactions energy: -149.194 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.199 local terms energy: -83.203313 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -19.228 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.028571 Total energy: -217.128199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.128199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.642979 (E_RNA) where: Base-Base interactions energy: -139.313 where: short stacking energy: -57.758 Base-Backbone interact. energy: -0.001 local terms energy: -78.328611 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -15.397 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.092857 Total energy: -192.723569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.723569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.077955 (E_RNA) where: Base-Base interactions energy: -132.746 where: short stacking energy: -51.892 Base-Backbone interact. energy: -0.128 local terms energy: -61.204153 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -7.858 tors. eta vs tors. theta energy: -12.461 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.157143 Total energy: -165.558678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.558678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.522648 (E_RNA) where: Base-Base interactions energy: -109.406 where: short stacking energy: -35.146 Base-Backbone interact. energy: -0.175 local terms energy: -60.370360 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -10.246 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -7.917 Dist. restrs. and SS energy: 3.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.221429 Total energy: -146.716721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.716721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.872974 (E_RNA) where: Base-Base interactions energy: -95.180 where: short stacking energy: -36.176 Base-Backbone interact. energy: 0.377 local terms energy: -54.069882 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -10.127 flat angles P-C4'-P energy: -5.483 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 191 Temperature: 1.285714 Total energy: -183.964642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.964642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.814368 (E_RNA) where: Base-Base interactions energy: -133.976 where: short stacking energy: -57.356 Base-Backbone interact. energy: -0.412 local terms energy: -50.426218 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -9.177 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -3.744 tors. eta vs tors. theta energy: -13.101 Dist. restrs. and SS energy: 0.850 (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: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -165.167973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.167973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.618171 (E_RNA) where: Base-Base interactions energy: -110.853 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.453 local terms energy: -56.773342 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -6.053 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -236.945945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.945945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.085230 (E_RNA) where: Base-Base interactions energy: -154.896 where: short stacking energy: -70.793 Base-Backbone interact. energy: 1.007 local terms energy: -83.238817 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.964286 Total energy: -219.884682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.884682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.997985 (E_RNA) where: Base-Base interactions energy: -135.405 where: short stacking energy: -52.436 Base-Backbone interact. energy: -0.844 local terms energy: -83.806801 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -15.630 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 192 Temperature: 1.028571 Total energy: -211.150026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.150026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.768832 (E_RNA) where: Base-Base interactions energy: -143.091 where: short stacking energy: -62.255 Base-Backbone interact. energy: -0.061 local terms energy: -68.616693 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -7.140 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.092857 Total energy: -200.237718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.237718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.145165 (E_RNA) where: Base-Base interactions energy: -134.562 where: short stacking energy: -53.900 Base-Backbone interact. energy: -0.745 local terms energy: -65.838437 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -13.056 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.157143 Total energy: -159.629192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.629192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.341323 (E_RNA) where: Base-Base interactions energy: -100.887 where: short stacking energy: -41.098 Base-Backbone interact. energy: -0.180 local terms energy: -62.274303 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -5.220 tors. eta vs tors. theta energy: -7.159 Dist. restrs. and SS energy: 3.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.221429 Total energy: -147.722725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.722725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.717280 (E_RNA) where: Base-Base interactions energy: -87.934 where: short stacking energy: -31.231 Base-Backbone interact. energy: -0.551 local terms energy: -64.840868 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -3.750 tors. eta vs tors. theta energy: -9.396 Dist. restrs. and SS energy: 4.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.285714 Total energy: -153.256147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.256147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.081949 (E_RNA) where: Base-Base interactions energy: -116.061 where: short stacking energy: -36.075 Base-Backbone interact. energy: -0.056 local terms energy: -42.964830 where: bonds (distance) C4'-P energy: -8.214 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -5.920 Dist. restrs. and SS energy: 5.826 (S_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: 192 Temperature: 1.350000 Total energy: -170.286006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.286006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.037536 (E_RNA) where: Base-Base interactions energy: -113.093 where: short stacking energy: -40.991 Base-Backbone interact. energy: -0.566 local terms energy: -57.836779 where: bonds (distance) C4'-P energy: -8.900 bonds (distance) P-C4' energy: -17.868 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -8.807 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -240.006718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.006718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.237478 (E_RNA) where: Base-Base interactions energy: -163.365 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.263 local terms energy: -76.668023 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.964286 Total energy: -216.984227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.984227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.090950 (E_RNA) where: Base-Base interactions energy: -142.629 where: short stacking energy: -57.410 Base-Backbone interact. energy: -0.697 local terms energy: -73.765758 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -18.012 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.028571 Total energy: -216.770529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.770529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.971782 (E_RNA) where: Base-Base interactions energy: -142.702 where: short stacking energy: -59.702 Base-Backbone interact. energy: -1.616 local terms energy: -72.653958 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -13.087 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.092857 Total energy: -193.978177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.978177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.853789 (E_RNA) where: Base-Base interactions energy: -133.229 where: short stacking energy: -53.570 Base-Backbone interact. energy: -0.662 local terms energy: -60.962934 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -11.816 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -7.300 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 193 Temperature: 1.157143 Total energy: -158.663131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.663131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.619667 (E_RNA) where: Base-Base interactions energy: -101.784 where: short stacking energy: -30.745 Base-Backbone interact. energy: -0.333 local terms energy: -61.503013 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -9.205 tors. eta vs tors. theta energy: -9.993 Dist. restrs. and SS energy: 4.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.221429 Total energy: -171.121156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.121156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.376253 (E_RNA) where: Base-Base interactions energy: -113.757 where: short stacking energy: -42.669 Base-Backbone interact. energy: -0.538 local terms energy: -60.834904 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -13.437 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -7.539 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.285714 Total energy: -130.890783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.890783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.785263 (E_RNA) where: Base-Base interactions energy: -73.104 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.940 local terms energy: -61.634400 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -7.228 tors. eta vs tors. theta energy: -12.363 Dist. restrs. and SS energy: 3.894 (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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -145.292685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.292685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.283807 (E_RNA) where: Base-Base interactions energy: -109.027 where: short stacking energy: -44.046 Base-Backbone interact. energy: 2.379 local terms energy: -42.928092 where: bonds (distance) C4'-P energy: -3.659 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -8.326 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.293 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -236.865557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.865557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.056433 (E_RNA) where: Base-Base interactions energy: -157.578 where: short stacking energy: -68.839 Base-Backbone interact. energy: 1.349 local terms energy: -82.161413 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -20.828 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 194 Temperature: 0.964286 Total energy: -221.742409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.742409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.265742 (E_RNA) where: Base-Base interactions energy: -145.030 where: short stacking energy: -64.094 Base-Backbone interact. energy: -0.939 local terms energy: -76.521421 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.028571 Total energy: -195.995928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.995928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.149037 (E_RNA) where: Base-Base interactions energy: -128.791 where: short stacking energy: -41.069 Base-Backbone interact. energy: -0.642 local terms energy: -66.716383 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -11.597 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 194 Temperature: 1.092857 Total energy: -192.780898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.780898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.230747 (E_RNA) where: Base-Base interactions energy: -131.573 where: short stacking energy: -48.725 Base-Backbone interact. energy: -0.612 local terms energy: -62.045473 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -12.340 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -16.255 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.157143 Total energy: -170.075244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.075244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.030896 (E_RNA) where: Base-Base interactions energy: -112.075 where: short stacking energy: -38.187 Base-Backbone interact. energy: -0.613 local terms energy: -60.394099 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.221429 Total energy: -170.528158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.528158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.486821 (E_RNA) where: Base-Base interactions energy: -115.380 where: short stacking energy: -44.823 Base-Backbone interact. energy: -0.235 local terms energy: -58.872064 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -10.785 flat angles C4'-P-C4' energy: -13.916 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -11.001 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.285714 Total energy: -157.177494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.177494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.448335 (E_RNA) where: Base-Base interactions energy: -103.929 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.648 local terms energy: -58.871812 where: bonds (distance) C4'-P energy: -9.385 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -11.614 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 6.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -128.288229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.288229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.142008 (E_RNA) where: Base-Base interactions energy: -71.386 where: short stacking energy: -27.553 Base-Backbone interact. energy: -0.062 local terms energy: -62.693952 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -11.228 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 5.854 (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: 4 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -238.818693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.818693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.239989 (E_RNA) where: Base-Base interactions energy: -153.818 where: short stacking energy: -63.925 Base-Backbone interact. energy: -0.028 local terms energy: -86.606929 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.176 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.964286 Total energy: -225.091632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.091632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.778216 (E_RNA) where: Base-Base interactions energy: -146.519 where: short stacking energy: -60.715 Base-Backbone interact. energy: -0.999 local terms energy: -78.461837 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -13.055 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -15.887 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 195 Temperature: 1.028571 Total energy: -207.332602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.332602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.703850 (E_RNA) where: Base-Base interactions energy: -139.219 where: short stacking energy: -55.841 Base-Backbone interact. energy: -0.306 local terms energy: -68.179505 where: bonds (distance) C4'-P energy: -9.644 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -10.966 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -16.934 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.092857 Total energy: -182.341829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.341829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.967518 (E_RNA) where: Base-Base interactions energy: -125.324 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.716 local terms energy: -57.125595 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -0.464 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.626 (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: 5 ===================================== Write number: 195 Temperature: 1.157143 Total energy: -192.896777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.896777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.875218 (E_RNA) where: Base-Base interactions energy: -127.147 where: short stacking energy: -48.394 Base-Backbone interact. energy: -0.995 local terms energy: -65.733581 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -12.062 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -6.470 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.221429 Total energy: -154.350441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.350441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.763815 (E_RNA) where: Base-Base interactions energy: -115.716 where: short stacking energy: -39.025 Base-Backbone interact. energy: -0.609 local terms energy: -41.439093 where: bonds (distance) C4'-P energy: -11.827 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -6.209 flat angles P-C4'-P energy: -5.878 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 195 Temperature: 1.285714 Total energy: -156.628012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.628012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.651026 (E_RNA) where: Base-Base interactions energy: -104.309 where: short stacking energy: -31.419 Base-Backbone interact. energy: -0.433 local terms energy: -54.909340 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -11.269 flat angles P-C4'-P energy: -7.285 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 3.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -113.186713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.186713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.724127 (E_RNA) where: Base-Base interactions energy: -70.052 where: short stacking energy: -24.006 Base-Backbone interact. energy: 4.981 local terms energy: -55.653092 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -9.878 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -4.596 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -231.657354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.657354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.002837 (E_RNA) where: Base-Base interactions energy: -153.192 where: short stacking energy: -69.529 Base-Backbone interact. energy: -0.524 local terms energy: -78.286367 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -16.721 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: 2, replica: 4 ===================================== Write number: 196 Temperature: 0.964286 Total energy: -233.326999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.326999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.785847 (E_RNA) where: Base-Base interactions energy: -152.483 where: short stacking energy: -68.410 Base-Backbone interact. energy: -0.167 local terms energy: -81.708605 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 196 Temperature: 1.028571 Total energy: -213.277497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.277497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.441045 (E_RNA) where: Base-Base interactions energy: -142.089 where: short stacking energy: -60.384 Base-Backbone interact. energy: 0.406 local terms energy: -71.758498 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.092857 Total energy: -192.317684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.317684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.370231 (E_RNA) where: Base-Base interactions energy: -130.751 where: short stacking energy: -44.061 Base-Backbone interact. energy: -0.658 local terms energy: -61.332985 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -9.907 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.157143 Total energy: -172.440123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.440123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.422029 (E_RNA) where: Base-Base interactions energy: -116.751 where: short stacking energy: -50.451 Base-Backbone interact. energy: -0.799 local terms energy: -59.871923 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -12.416 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -6.401 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 4.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.221429 Total energy: -194.169415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.169415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.011536 (E_RNA) where: Base-Base interactions energy: -120.458 where: short stacking energy: -43.099 Base-Backbone interact. energy: -1.201 local terms energy: -73.353075 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.285714 Total energy: -121.913512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.913512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.487739 (E_RNA) where: Base-Base interactions energy: -75.390 where: short stacking energy: -28.990 Base-Backbone interact. energy: -0.395 local terms energy: -57.702555 where: bonds (distance) C4'-P energy: -16.218 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -7.378 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -6.366 Dist. restrs. and SS energy: 11.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -130.829838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.829838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.719513 (E_RNA) where: Base-Base interactions energy: -84.060 where: short stacking energy: -32.590 Base-Backbone interact. energy: -0.369 local terms energy: -54.290756 where: bonds (distance) C4'-P energy: -9.715 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -10.463 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -6.442 Dist. restrs. and SS energy: 7.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -222.488285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.488285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.531317 (E_RNA) where: Base-Base interactions energy: -152.730 where: short stacking energy: -63.438 Base-Backbone interact. energy: -0.264 local terms energy: -69.879141 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -4.771 tors. eta vs tors. theta energy: -16.454 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.964286 Total energy: -226.599864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.599864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.006707 (E_RNA) where: Base-Base interactions energy: -151.392 where: short stacking energy: -64.655 Base-Backbone interact. energy: -0.012 local terms energy: -76.096193 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.028571 Total energy: -214.164985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.164985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.584807 (E_RNA) where: Base-Base interactions energy: -148.388 where: short stacking energy: -63.274 Base-Backbone interact. energy: -0.491 local terms energy: -65.706234 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -4.444 tors. eta vs tors. theta energy: -15.140 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: 3 ===================================== Write number: 197 Temperature: 1.092857 Total energy: -197.229040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.229040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.244948 (E_RNA) where: Base-Base interactions energy: -127.634 where: short stacking energy: -45.505 Base-Backbone interact. energy: -0.422 local terms energy: -72.292912 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -11.786 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.105 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 197 Temperature: 1.157143 Total energy: -175.112055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.112055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.593781 (E_RNA) where: Base-Base interactions energy: -108.846 where: short stacking energy: -39.812 Base-Backbone interact. energy: -0.497 local terms energy: -69.975892 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -9.981 Dist. restrs. and SS energy: 3.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.221429 Total energy: -185.716699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.716699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.968309 (E_RNA) where: Base-Base interactions energy: -119.349 where: short stacking energy: -50.253 Base-Backbone interact. energy: -0.574 local terms energy: -67.045621 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -14.392 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: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.285714 Total energy: -137.163483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.163483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.884464 (E_RNA) where: Base-Base interactions energy: -93.244 where: short stacking energy: -33.423 Base-Backbone interact. energy: 1.622 local terms energy: -48.262988 where: bonds (distance) C4'-P energy: -8.655 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -122.663947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.663947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.612119 (E_RNA) where: Base-Base interactions energy: -91.424 where: short stacking energy: -31.079 Base-Backbone interact. energy: -0.424 local terms energy: -36.029455 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -8.456 flat angles C4'-P-C4' energy: -8.094 flat angles P-C4'-P energy: -6.052 tors. eta vs tors. theta energy: -0.401 Dist. restrs. and SS energy: 3.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -231.552893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.552893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.770238 (E_RNA) where: Base-Base interactions energy: -158.812 where: short stacking energy: -68.544 Base-Backbone interact. energy: -0.558 local terms energy: -73.800623 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -15.355 flat angles C4'-P-C4' energy: -9.805 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.964286 Total energy: -231.210202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.210202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.432035 (E_RNA) where: Base-Base interactions energy: -146.497 where: short stacking energy: -63.753 Base-Backbone interact. energy: -0.055 local terms energy: -85.087549 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -19.277 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -18.140 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.028571 Total energy: -207.284180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.284180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.418454 (E_RNA) where: Base-Base interactions energy: -132.008 where: short stacking energy: -52.606 Base-Backbone interact. energy: 0.240 local terms energy: -76.650886 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -14.236 Dist. restrs. and SS energy: 1.134 (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: 3 ===================================== Write number: 198 Temperature: 1.092857 Total energy: -206.829379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.829379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.259059 (E_RNA) where: Base-Base interactions energy: -138.484 where: short stacking energy: -61.034 Base-Backbone interact. energy: -0.335 local terms energy: -71.540859 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -12.215 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.157143 Total energy: -199.663327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.663327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.936484 (E_RNA) where: Base-Base interactions energy: -136.402 where: short stacking energy: -52.482 Base-Backbone interact. energy: -0.627 local terms energy: -62.907470 where: bonds (distance) C4'-P energy: -12.983 bonds (distance) P-C4' energy: -11.565 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -11.076 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 198 Temperature: 1.221429 Total energy: -168.357483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.357483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.464207 (E_RNA) where: Base-Base interactions energy: -118.832 where: short stacking energy: -45.503 Base-Backbone interact. energy: -0.989 local terms energy: -50.221342 where: bonds (distance) C4'-P energy: -10.634 bonds (distance) P-C4' energy: -13.454 flat angles C4'-P-C4' energy: -6.716 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -12.077 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.285714 Total energy: -144.098493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.098493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.944065 (E_RNA) where: Base-Base interactions energy: -100.971 where: short stacking energy: -38.836 Base-Backbone interact. energy: -0.759 local terms energy: -46.274021 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -8.955 flat angles C4'-P-C4' energy: -10.312 flat angles P-C4'-P energy: -6.221 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -128.489670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.489670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.956527 (E_RNA) where: Base-Base interactions energy: -87.826 where: short stacking energy: -35.168 Base-Backbone interact. energy: 0.928 local terms energy: -46.058638 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -8.775 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -3.390 tors. eta vs tors. theta energy: -7.420 Dist. restrs. and SS energy: 4.467 (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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -217.246590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.246590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.354854 (E_RNA) where: Base-Base interactions energy: -146.555 where: short stacking energy: -61.766 Base-Backbone interact. energy: -0.474 local terms energy: -72.527844 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -15.736 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.201 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.964286 Total energy: -243.259301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.259301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.723473 (E_RNA) where: Base-Base interactions energy: -158.286 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.276 local terms energy: -86.630436 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.469 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.028571 Total energy: -206.403087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.403087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.449485 (E_RNA) where: Base-Base interactions energy: -141.443 where: short stacking energy: -56.875 Base-Backbone interact. energy: 0.502 local terms energy: -65.508795 where: bonds (distance) C4'-P energy: -8.959 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -14.400 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 199 Temperature: 1.092857 Total energy: -201.259231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.259231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.948855 (E_RNA) where: Base-Base interactions energy: -142.048 where: short stacking energy: -57.501 Base-Backbone interact. energy: -0.214 local terms energy: -59.687372 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -7.048 tors. eta vs tors. theta energy: -11.503 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.157143 Total energy: -195.512972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.512972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.607870 (E_RNA) where: Base-Base interactions energy: -134.947 where: short stacking energy: -53.599 Base-Backbone interact. energy: -0.459 local terms energy: -61.869438 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -9.761 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -11.616 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.668 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 199 Temperature: 1.221429 Total energy: -173.045205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.045205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.470103 (E_RNA) where: Base-Base interactions energy: -109.761 where: short stacking energy: -43.905 Base-Backbone interact. energy: -1.071 local terms energy: -68.072661 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -11.502 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -11.929 Dist. restrs. and SS energy: 5.425 (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: 2 ===================================== Write number: 199 Temperature: 1.285714 Total energy: -158.887665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.887665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.390786 (E_RNA) where: Base-Base interactions energy: -111.388 where: short stacking energy: -45.377 Base-Backbone interact. energy: -0.163 local terms energy: -58.239246 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -3.683 tors. eta vs tors. theta energy: -11.583 Dist. restrs. and SS energy: 10.503 (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: 8 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -132.234650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.234650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.186973 (E_RNA) where: Base-Base interactions energy: -79.761 where: short stacking energy: -28.302 Base-Backbone interact. energy: -0.636 local terms energy: -58.789890 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -7.084 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -8.459 Dist. restrs. and SS energy: 6.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -245.770803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.770803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.959776 (E_RNA) where: Base-Base interactions energy: -162.645 where: short stacking energy: -76.324 Base-Backbone interact. energy: -0.157 local terms energy: -86.186914 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.964286 Total energy: -224.204742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.204742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.700443 (E_RNA) where: Base-Base interactions energy: -151.150 where: short stacking energy: -65.195 Base-Backbone interact. energy: -0.478 local terms energy: -76.078563 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.006 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.028571 Total energy: -210.355753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.355753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.478631 (E_RNA) where: Base-Base interactions energy: -138.804 where: short stacking energy: -53.384 Base-Backbone interact. energy: -0.517 local terms energy: -71.157011 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -14.454 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.092857 Total energy: -214.282193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.282193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.400977 (E_RNA) where: Base-Base interactions energy: -141.664 where: short stacking energy: -59.868 Base-Backbone interact. energy: -0.539 local terms energy: -72.198358 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.157143 Total energy: -199.497319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.497319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.548591 (E_RNA) where: Base-Base interactions energy: -131.448 where: short stacking energy: -52.111 Base-Backbone interact. energy: -0.260 local terms energy: -68.082313 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -16.683 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.221429 Total energy: -162.131595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.131595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.556299 (E_RNA) where: Base-Base interactions energy: -103.464 where: short stacking energy: -37.248 Base-Backbone interact. energy: -0.740 local terms energy: -61.352627 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -14.719 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 3.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 200 Temperature: 1.285714 Total energy: -173.625734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.625734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.096806 (E_RNA) where: Base-Base interactions energy: -112.247 where: short stacking energy: -43.558 Base-Backbone interact. energy: -0.099 local terms energy: -69.750998 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -14.346 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -10.257 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -128.711400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.711400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.304680 (E_RNA) where: Base-Base interactions energy: -84.095 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.549 local terms energy: -48.659859 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -15.835 flat angles C4'-P-C4' energy: -13.520 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -5.923 Dist. restrs. and SS energy: 4.593 (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: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -237.552902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.552902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.949599 (E_RNA) where: Base-Base interactions energy: -155.296 where: short stacking energy: -73.322 Base-Backbone interact. energy: -0.241 local terms energy: -83.940756 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 201 Temperature: 0.964286 Total energy: -228.222615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.222615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.450106 (E_RNA) where: Base-Base interactions energy: -147.752 where: short stacking energy: -65.440 Base-Backbone interact. energy: -0.973 local terms energy: -79.725098 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -14.818 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: 6 ===================================== Write number: 201 Temperature: 1.028571 Total energy: -230.639208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.639208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.733452 (E_RNA) where: Base-Base interactions energy: -151.946 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.346 local terms energy: -80.398435 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -11.984 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.958 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.092857 Total energy: -194.677867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.677867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.139628 (E_RNA) where: Base-Base interactions energy: -128.460 where: short stacking energy: -52.452 Base-Backbone interact. energy: -0.379 local terms energy: -66.588321 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -11.282 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -12.154 Dist. restrs. and SS energy: 0.462 (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: 7 ===================================== Write number: 201 Temperature: 1.157143 Total energy: -210.745438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.745438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.652472 (E_RNA) where: Base-Base interactions energy: -131.398 where: short stacking energy: -51.351 Base-Backbone interact. energy: -0.358 local terms energy: -79.896405 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -14.705 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 201 Temperature: 1.221429 Total energy: -179.743752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.743752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.961592 (E_RNA) where: Base-Base interactions energy: -113.775 where: short stacking energy: -48.278 Base-Backbone interact. energy: -0.309 local terms energy: -71.877632 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -16.458 Dist. restrs. and SS energy: 6.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.285714 Total energy: -146.218147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.218147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.846106 (E_RNA) where: Base-Base interactions energy: -104.562 where: short stacking energy: -30.387 Base-Backbone interact. energy: 0.474 local terms energy: -47.757900 where: bonds (distance) C4'-P energy: -13.112 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -10.482 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 5.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -130.203813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.203813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.615519 (E_RNA) where: Base-Base interactions energy: -84.109 where: short stacking energy: -25.225 Base-Backbone interact. energy: -0.546 local terms energy: -47.960293 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -6.716 flat angles P-C4'-P energy: -7.554 tors. eta vs tors. theta energy: -3.231 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: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -240.437226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.437226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.485053 (E_RNA) where: Base-Base interactions energy: -157.905 where: short stacking energy: -75.451 Base-Backbone interact. energy: -0.141 local terms energy: -82.600635 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -17.227 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -21.400 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 202 Temperature: 0.964286 Total energy: -217.691455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.691455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.702630 (E_RNA) where: Base-Base interactions energy: -137.709 where: short stacking energy: -53.999 Base-Backbone interact. energy: -0.546 local terms energy: -79.447913 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -12.129 Dist. restrs. and SS energy: 0.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.028571 Total energy: -202.638404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.638404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.791075 (E_RNA) where: Base-Base interactions energy: -133.462 where: short stacking energy: -49.771 Base-Backbone interact. energy: -0.476 local terms energy: -69.547792 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -15.004 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 202 Temperature: 1.092857 Total energy: -230.361632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.361632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.885245 (E_RNA) where: Base-Base interactions energy: -146.351 where: short stacking energy: -59.838 Base-Backbone interact. energy: -0.525 local terms energy: -84.153507 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -17.982 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.157143 Total energy: -217.372160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.372160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.618719 (E_RNA) where: Base-Base interactions energy: -148.668 where: short stacking energy: -65.232 Base-Backbone interact. energy: -0.358 local terms energy: -68.592328 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -13.950 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -16.281 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: 202 Temperature: 1.221429 Total energy: -176.415372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.415372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.500466 (E_RNA) where: Base-Base interactions energy: -120.093 where: short stacking energy: -48.503 Base-Backbone interact. energy: -0.330 local terms energy: -60.076791 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -10.394 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -13.027 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 202 Temperature: 1.285714 Total energy: -155.782515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.782515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.008013 (E_RNA) where: Base-Base interactions energy: -100.969 where: short stacking energy: -40.406 Base-Backbone interact. energy: -0.583 local terms energy: -61.455906 where: bonds (distance) C4'-P energy: -15.067 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 7.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -110.972799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.279909 (E_RNA) where: Base-Base interactions energy: -82.674 where: short stacking energy: -22.001 Base-Backbone interact. energy: -0.580 local terms energy: -33.025548 where: bonds (distance) C4'-P energy: -11.159 bonds (distance) P-C4' energy: -8.883 flat angles C4'-P-C4' energy: -6.928 flat angles P-C4'-P energy: -3.562 tors. eta vs tors. theta energy: -2.493 Dist. restrs. and SS energy: 5.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -243.246591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.246591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.344304 (E_RNA) where: Base-Base interactions energy: -163.906 where: short stacking energy: -74.332 Base-Backbone interact. energy: -0.003 local terms energy: -80.797844 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -21.132 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.964286 Total energy: -212.539402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.539402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.061690 (E_RNA) where: Base-Base interactions energy: -137.428 where: short stacking energy: -57.356 Base-Backbone interact. energy: -1.507 local terms energy: -74.125992 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -12.133 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: 3, replica: 3 ===================================== Write number: 203 Temperature: 1.028571 Total energy: -205.805934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.805934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.885636 (E_RNA) where: Base-Base interactions energy: -131.350 where: short stacking energy: -47.122 Base-Backbone interact. energy: -0.668 local terms energy: -73.867722 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -13.001 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.092857 Total energy: -211.465578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.465578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.889456 (E_RNA) where: Base-Base interactions energy: -139.500 where: short stacking energy: -57.024 Base-Backbone interact. energy: -0.407 local terms energy: -71.982422 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: -16.099 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 203 Temperature: 1.157143 Total energy: -216.114896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.114896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.211363 (E_RNA) where: Base-Base interactions energy: -133.836 where: short stacking energy: -50.638 Base-Backbone interact. energy: -0.496 local terms energy: -81.991260 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 203 Temperature: 1.221429 Total energy: -163.776366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.776366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.702604 (E_RNA) where: Base-Base interactions energy: -108.841 where: short stacking energy: -39.809 Base-Backbone interact. energy: -0.547 local terms energy: -56.313930 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -10.195 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: -5.612 Dist. restrs. and SS energy: 1.926 (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: 203 Temperature: 1.285714 Total energy: -153.853068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.853068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.584271 (E_RNA) where: Base-Base interactions energy: -102.566 where: short stacking energy: -43.602 Base-Backbone interact. energy: -0.422 local terms energy: -60.595380 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -13.608 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -10.710 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -112.439844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.439844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.516977 (E_RNA) where: Base-Base interactions energy: -69.851 where: short stacking energy: -33.926 Base-Backbone interact. energy: -0.773 local terms energy: -52.214771 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -7.488 tors. eta vs tors. theta energy: -4.715 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -225.269356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.269356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.349021 (E_RNA) where: Base-Base interactions energy: -147.142 where: short stacking energy: -59.549 Base-Backbone interact. energy: -1.640 local terms energy: -77.118371 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -10.352 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 204 Temperature: 0.964286 Total energy: -233.727188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.727188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.855144 (E_RNA) where: Base-Base interactions energy: -158.202 where: short stacking energy: -71.186 Base-Backbone interact. energy: -0.028 local terms energy: -77.637163 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -19.426 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.028571 Total energy: -214.900986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.900986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.135023 (E_RNA) where: Base-Base interactions energy: -144.147 where: short stacking energy: -58.625 Base-Backbone interact. energy: -0.390 local terms energy: -70.607340 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.092857 Total energy: -216.165823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.165823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.165823 (E_RNA) where: Base-Base interactions energy: -146.894 where: short stacking energy: -56.616 Base-Backbone interact. energy: 0.218 local terms energy: -69.727760 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -8.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 204 Temperature: 1.157143 Total energy: -222.579092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.579092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.036662 (E_RNA) where: Base-Base interactions energy: -150.894 where: short stacking energy: -65.219 Base-Backbone interact. energy: -0.423 local terms energy: -72.307849 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -17.628 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 204 Temperature: 1.221429 Total energy: -166.384842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.384842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.725186 (E_RNA) where: Base-Base interactions energy: -105.681 where: short stacking energy: -40.700 Base-Backbone interact. energy: -0.873 local terms energy: -60.170901 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -12.232 flat angles P-C4'-P energy: -8.170 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 204 Temperature: 1.285714 Total energy: -102.772638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.772638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.486558 (E_RNA) where: Base-Base interactions energy: -70.810 where: short stacking energy: -26.370 Base-Backbone interact. energy: -0.535 local terms energy: -41.415635 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -9.372 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 9.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -131.331765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.331765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.142118 (E_RNA) where: Base-Base interactions energy: -93.339 where: short stacking energy: -28.959 Base-Backbone interact. energy: -0.439 local terms energy: -44.363432 where: bonds (distance) C4'-P energy: -8.460 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -5.430 tors. eta vs tors. theta energy: -7.912 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: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -218.412973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.412973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.684553 (E_RNA) where: Base-Base interactions energy: -147.679 where: short stacking energy: -65.014 Base-Backbone interact. energy: 0.094 local terms energy: -71.100137 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -13.337 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -9.075 tors. eta vs tors. theta energy: -15.243 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 205 Temperature: 0.964286 Total energy: -224.498549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.498549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.623876 (E_RNA) where: Base-Base interactions energy: -147.735 where: short stacking energy: -60.432 Base-Backbone interact. energy: -0.375 local terms energy: -76.917884 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -16.117 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 205 Temperature: 1.028571 Total energy: -229.349559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.349559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.790173 (E_RNA) where: Base-Base interactions energy: -145.659 where: short stacking energy: -64.649 Base-Backbone interact. energy: -0.151 local terms energy: -84.824621 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -21.014 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 205 Temperature: 1.092857 Total energy: -223.314586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.314586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.826464 (E_RNA) where: Base-Base interactions energy: -151.500 where: short stacking energy: -70.139 Base-Backbone interact. energy: -0.009 local terms energy: -73.917155 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -10.167 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.600 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.157143 Total energy: -196.355517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.355517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.489629 (E_RNA) where: Base-Base interactions energy: -129.231 where: short stacking energy: -47.038 Base-Backbone interact. energy: -0.743 local terms energy: -66.516004 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -12.259 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.221429 Total energy: -158.333294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.333294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.764725 (E_RNA) where: Base-Base interactions energy: -95.481 where: short stacking energy: -41.577 Base-Backbone interact. energy: -0.369 local terms energy: -65.915036 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -12.227 flat angles P-C4'-P energy: -8.595 tors. eta vs tors. theta energy: -14.121 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: 7, replica: 8 ===================================== Write number: 205 Temperature: 1.285714 Total energy: -126.932407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.932407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.218463 (E_RNA) where: Base-Base interactions energy: -82.260 where: short stacking energy: -25.150 Base-Backbone interact. energy: -0.295 local terms energy: -48.663345 where: bonds (distance) C4'-P energy: -12.162 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -4.454 tors. eta vs tors. theta energy: -3.468 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -137.155340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.155340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.605163 (E_RNA) where: Base-Base interactions energy: -79.714 where: short stacking energy: -38.480 Base-Backbone interact. energy: -0.140 local terms energy: -65.900959 where: bonds (distance) C4'-P energy: -12.458 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -6.207 Dist. restrs. and SS energy: 7.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -230.158969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.158969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.658890 (E_RNA) where: Base-Base interactions energy: -147.756 where: short stacking energy: -59.743 Base-Backbone interact. energy: -0.919 local terms energy: -81.983679 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -13.016 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: 7 ===================================== Write number: 206 Temperature: 0.964286 Total energy: -227.142135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.142135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.708949 (E_RNA) where: Base-Base interactions energy: -147.345 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.243 local terms energy: -80.121295 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -14.932 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -18.842 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.028571 Total energy: -238.274056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.274056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.785114 (E_RNA) where: Base-Base interactions energy: -157.144 where: short stacking energy: -68.546 Base-Backbone interact. energy: -0.233 local terms energy: -82.713505 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -21.645 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.092857 Total energy: -213.842808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.842808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.919159 (E_RNA) where: Base-Base interactions energy: -141.466 where: short stacking energy: -55.550 Base-Backbone interact. energy: -0.313 local terms energy: -72.265046 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -14.595 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 206 Temperature: 1.157143 Total energy: -170.742496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.742496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.331773 (E_RNA) where: Base-Base interactions energy: -112.465 where: short stacking energy: -47.830 Base-Backbone interact. energy: -0.423 local terms energy: -61.442897 where: bonds (distance) C4'-P energy: -13.043 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -9.969 Dist. restrs. and SS energy: 3.589 (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: 3 ===================================== Write number: 206 Temperature: 1.221429 Total energy: -184.604999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.604999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.007449 (E_RNA) where: Base-Base interactions energy: -127.867 where: short stacking energy: -48.050 Base-Backbone interact. energy: 0.098 local terms energy: -57.242714 where: bonds (distance) C4'-P energy: -9.513 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -8.950 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.402 (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: 206 Temperature: 1.285714 Total energy: -133.012842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.012842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.985187 (E_RNA) where: Base-Base interactions energy: -94.019 where: short stacking energy: -44.803 Base-Backbone interact. energy: -0.185 local terms energy: -51.780699 where: bonds (distance) C4'-P energy: -10.121 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 12.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -132.064367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.064367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.307439 (E_RNA) where: Base-Base interactions energy: -87.033 where: short stacking energy: -25.996 Base-Backbone interact. energy: 2.835 local terms energy: -52.362800 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -1.108 Dist. restrs. and SS energy: 4.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -228.777750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.777750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.014449 (E_RNA) where: Base-Base interactions energy: -152.261 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.877 local terms energy: -75.876203 where: bonds (distance) C4'-P energy: -9.926 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -14.230 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.964286 Total energy: -233.819532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.819532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.292158 (E_RNA) where: Base-Base interactions energy: -154.748 where: short stacking energy: -65.793 Base-Backbone interact. energy: -0.260 local terms energy: -79.283540 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -19.143 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.028571 Total energy: -240.961990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.961990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.581237 (E_RNA) where: Base-Base interactions energy: -156.854 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.140 local terms energy: -85.036888 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -17.532 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -22.063 Dist. restrs. and SS energy: 0.619 (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: 6 ===================================== Write number: 207 Temperature: 1.092857 Total energy: -227.973092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.973092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.110312 (E_RNA) where: Base-Base interactions energy: -154.066 where: short stacking energy: -66.319 Base-Backbone interact. energy: -0.338 local terms energy: -73.739636 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.433 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.157143 Total energy: -170.951720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.951720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.244429 (E_RNA) where: Base-Base interactions energy: -114.243 where: short stacking energy: -39.667 Base-Backbone interact. energy: -0.210 local terms energy: -60.791693 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 4.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 207 Temperature: 1.221429 Total energy: -149.564030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.564030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.764898 (E_RNA) where: Base-Base interactions energy: -95.320 where: short stacking energy: -47.817 Base-Backbone interact. energy: -0.470 local terms energy: -62.974698 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -13.492 flat angles P-C4'-P energy: -4.358 tors. eta vs tors. theta energy: -9.989 Dist. restrs. and SS energy: 9.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.285714 Total energy: -173.777353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.777353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.755261 (E_RNA) where: Base-Base interactions energy: -115.510 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.573 local terms energy: -58.672934 where: bonds (distance) C4'-P energy: -8.919 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -8.498 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -107.671753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.671753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.844112 (E_RNA) where: Base-Base interactions energy: -50.804 where: short stacking energy: -17.132 Base-Backbone interact. energy: -1.301 local terms energy: -59.789702 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: 1.926 Dist. restrs. and SS energy: 4.172 (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: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -231.292815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.292815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.625650 (E_RNA) where: Base-Base interactions energy: -154.122 where: short stacking energy: -61.587 Base-Backbone interact. energy: -0.374 local terms energy: -77.806032 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -14.402 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 208 Temperature: 0.964286 Total energy: -220.444834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.444834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.469806 (E_RNA) where: Base-Base interactions energy: -147.812 where: short stacking energy: -59.548 Base-Backbone interact. energy: -0.310 local terms energy: -72.347731 where: bonds (distance) C4'-P energy: -14.630 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -17.123 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: 4 ===================================== Write number: 208 Temperature: 1.028571 Total energy: -231.968483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.968483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.446879 (E_RNA) where: Base-Base interactions energy: -154.083 where: short stacking energy: -67.921 Base-Backbone interact. energy: -0.372 local terms energy: -79.057972 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -20.571 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.092857 Total energy: -211.515281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.515281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.616127 (E_RNA) where: Base-Base interactions energy: -147.161 where: short stacking energy: -64.234 Base-Backbone interact. energy: -0.653 local terms energy: -64.815046 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -14.069 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.157143 Total energy: -185.624656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.624656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.853195 (E_RNA) where: Base-Base interactions energy: -123.514 where: short stacking energy: -42.500 Base-Backbone interact. energy: -0.825 local terms energy: -61.567701 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -16.289 flat angles C4'-P-C4' energy: -17.937 flat angles P-C4'-P energy: -3.717 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.221429 Total energy: -169.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.784015 (E_RNA) where: Base-Base interactions energy: -111.139 where: short stacking energy: -44.238 Base-Backbone interact. energy: -0.423 local terms energy: -60.221845 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -6.932 flat angles P-C4'-P energy: -10.151 tors. eta vs tors. theta energy: -9.502 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: 3 ===================================== Write number: 208 Temperature: 1.285714 Total energy: -179.875272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.875272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.438247 (E_RNA) where: Base-Base interactions energy: -131.158 where: short stacking energy: -48.295 Base-Backbone interact. energy: -0.381 local terms energy: -48.899688 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -7.058 flat angles C4'-P-C4' energy: -11.432 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -9.961 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: 8, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -119.511383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.511383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.839825 (E_RNA) where: Base-Base interactions energy: -73.277 where: short stacking energy: -27.600 Base-Backbone interact. energy: -0.073 local terms energy: -54.848787 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -10.169 flat angles P-C4'-P energy: -6.409 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 7.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -221.628413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.628413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.999702 (E_RNA) where: Base-Base interactions energy: -146.098 where: short stacking energy: -59.080 Base-Backbone interact. energy: -0.388 local terms energy: -75.513876 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -12.553 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.964286 Total energy: -244.388767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.388767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.639288 (E_RNA) where: Base-Base interactions energy: -163.452 where: short stacking energy: -74.601 Base-Backbone interact. energy: -0.062 local terms energy: -81.435875 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.028571 Total energy: -213.538099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.538099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.094966 (E_RNA) where: Base-Base interactions energy: -143.022 where: short stacking energy: -62.681 Base-Backbone interact. energy: -0.837 local terms energy: -70.236441 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 209 Temperature: 1.092857 Total energy: -213.490641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.490641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.714521 (E_RNA) where: Base-Base interactions energy: -140.205 where: short stacking energy: -60.088 Base-Backbone interact. energy: -0.554 local terms energy: -72.955948 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 209 Temperature: 1.157143 Total energy: -181.699505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.699505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.557108 (E_RNA) where: Base-Base interactions energy: -126.660 where: short stacking energy: -53.339 Base-Backbone interact. energy: -1.034 local terms energy: -54.862939 where: bonds (distance) C4'-P energy: -7.300 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -12.964 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -8.166 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: 3 ===================================== Write number: 209 Temperature: 1.221429 Total energy: -177.296462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.296462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.454347 (E_RNA) where: Base-Base interactions energy: -125.627 where: short stacking energy: -44.101 Base-Backbone interact. energy: 4.107 local terms energy: -55.934879 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -12.760 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -7.528 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 209 Temperature: 1.285714 Total energy: -170.750422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.750422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.110996 (E_RNA) where: Base-Base interactions energy: -104.130 where: short stacking energy: -41.788 Base-Backbone interact. energy: -0.200 local terms energy: -70.844361 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -12.553 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 4.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -125.259970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.259970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.058990 (E_RNA) where: Base-Base interactions energy: -77.379 where: short stacking energy: -28.381 Base-Backbone interact. energy: -0.012 local terms energy: -55.340487 where: bonds (distance) C4'-P energy: -11.549 bonds (distance) P-C4' energy: -16.444 flat angles C4'-P-C4' energy: -8.151 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 6.799 (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: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -229.866781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.866781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.905831 (E_RNA) where: Base-Base interactions energy: -148.365 where: short stacking energy: -66.970 Base-Backbone interact. energy: -0.427 local terms energy: -81.114416 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.964286 Total energy: -234.517565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.517565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.646612 (E_RNA) where: Base-Base interactions energy: -153.293 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.093 local terms energy: -81.260742 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -19.483 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: 6 ===================================== Write number: 210 Temperature: 1.028571 Total energy: -202.901627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.901627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.952072 (E_RNA) where: Base-Base interactions energy: -137.948 where: short stacking energy: -52.160 Base-Backbone interact. energy: -0.168 local terms energy: -66.271590 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -13.619 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -14.157 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.092857 Total energy: -205.288224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.288224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.868341 (E_RNA) where: Base-Base interactions energy: -141.816 where: short stacking energy: -56.804 Base-Backbone interact. energy: -0.590 local terms energy: -63.470555 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -12.179 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.157143 Total energy: -196.524093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.524093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.736599 (E_RNA) where: Base-Base interactions energy: -131.058 where: short stacking energy: -45.774 Base-Backbone interact. energy: -1.362 local terms energy: -65.247742 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -11.202 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.931 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 210 Temperature: 1.221429 Total energy: -168.859722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.859722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.644797 (E_RNA) where: Base-Base interactions energy: -115.145 where: short stacking energy: -42.945 Base-Backbone interact. energy: 2.674 local terms energy: -57.174104 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -14.707 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -2.323 tors. eta vs tors. theta energy: -10.100 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 210 Temperature: 1.285714 Total energy: -154.406184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.406184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.735847 (E_RNA) where: Base-Base interactions energy: -108.321 where: short stacking energy: -49.000 Base-Backbone interact. energy: -0.061 local terms energy: -49.353938 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -8.024 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -9.542 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: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -105.765894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.765894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.445535 (E_RNA) where: Base-Base interactions energy: -77.521 where: short stacking energy: -24.299 Base-Backbone interact. energy: 1.860 local terms energy: -37.575473 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -1.502 tors. eta vs tors. theta energy: 0.523 Dist. restrs. and SS energy: 6.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -238.681451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.681451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.007572 (E_RNA) where: Base-Base interactions energy: -152.675 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.270 local terms energy: -86.062234 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.964286 Total energy: -247.225119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.225119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.563683 (E_RNA) where: Base-Base interactions energy: -163.855 where: short stacking energy: -75.623 Base-Backbone interact. energy: -0.278 local terms energy: -83.527048 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -16.681 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.028571 Total energy: -222.815675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.815675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.821323 (E_RNA) where: Base-Base interactions energy: -145.463 where: short stacking energy: -56.841 Base-Backbone interact. energy: -0.419 local terms energy: -77.205739 where: bonds (distance) C4'-P energy: -16.897 bonds (distance) P-C4' energy: -19.594 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -12.413 Dist. restrs. and SS energy: 0.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.092857 Total energy: -203.753906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.753906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.972863 (E_RNA) where: Base-Base interactions energy: -128.200 where: short stacking energy: -52.357 Base-Backbone interact. energy: -0.674 local terms energy: -75.098151 where: bonds (distance) C4'-P energy: -10.617 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 211 Temperature: 1.157143 Total energy: -185.463192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.463192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.755060 (E_RNA) where: Base-Base interactions energy: -121.096 where: short stacking energy: -45.377 Base-Backbone interact. energy: -0.310 local terms energy: -64.853469 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.292 (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: 1 ===================================== Write number: 211 Temperature: 1.221429 Total energy: -177.353370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.353370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.100624 (E_RNA) where: Base-Base interactions energy: -115.511 where: short stacking energy: -45.077 Base-Backbone interact. energy: -1.064 local terms energy: -62.133068 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -10.705 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -8.522 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 211 Temperature: 1.285714 Total energy: -176.583289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.583289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.321753 (E_RNA) where: Base-Base interactions energy: -122.340 where: short stacking energy: -52.454 Base-Backbone interact. energy: -0.078 local terms energy: -56.904095 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -10.156 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -11.415 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -115.801309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.801309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.410540 (E_RNA) where: Base-Base interactions energy: -70.739 where: short stacking energy: -19.036 Base-Backbone interact. energy: -0.178 local terms energy: -49.493335 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 4.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -251.965775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.965775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.181023 (E_RNA) where: Base-Base interactions energy: -163.704 where: short stacking energy: -76.905 Base-Backbone interact. energy: -0.254 local terms energy: -88.917082 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -17.639 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.964286 Total energy: -228.233088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.233088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.572505 (E_RNA) where: Base-Base interactions energy: -144.723 where: short stacking energy: -66.535 Base-Backbone interact. energy: -0.448 local terms energy: -83.400934 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.028571 Total energy: -223.794887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.794887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.002814 (E_RNA) where: Base-Base interactions energy: -150.866 where: short stacking energy: -59.079 Base-Backbone interact. energy: -0.424 local terms energy: -73.025187 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 212 Temperature: 1.092857 Total energy: -198.087421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.087421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.387604 (E_RNA) where: Base-Base interactions energy: -126.681 where: short stacking energy: -45.336 Base-Backbone interact. energy: -1.092 local terms energy: -70.614606 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.157143 Total energy: -178.045913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.045913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.182329 (E_RNA) where: Base-Base interactions energy: -117.825 where: short stacking energy: -43.767 Base-Backbone interact. energy: -0.772 local terms energy: -61.770964 where: bonds (distance) C4'-P energy: -10.435 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -10.014 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.221429 Total energy: -174.499913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.499913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.880214 (E_RNA) where: Base-Base interactions energy: -115.327 where: short stacking energy: -40.216 Base-Backbone interact. energy: -0.460 local terms energy: -59.875574 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -13.416 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -6.913 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 212 Temperature: 1.285714 Total energy: -175.291527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.291527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.652368 (E_RNA) where: Base-Base interactions energy: -111.097 where: short stacking energy: -46.750 Base-Backbone interact. energy: -0.068 local terms energy: -66.487898 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -10.659 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -12.448 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -110.953314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.953314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.442125 (E_RNA) where: Base-Base interactions energy: -68.326 where: short stacking energy: -29.876 Base-Backbone interact. energy: -0.973 local terms energy: -53.142891 where: bonds (distance) C4'-P energy: -8.145 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 11.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -245.860428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.860428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.883879 (E_RNA) where: Base-Base interactions energy: -160.885 where: short stacking energy: -76.441 Base-Backbone interact. energy: -0.232 local terms energy: -86.048684 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -17.190 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -19.957 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.964286 Total energy: -232.495329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.495329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.867902 (E_RNA) where: Base-Base interactions energy: -155.681 where: short stacking energy: -65.639 Base-Backbone interact. energy: -0.484 local terms energy: -76.708969 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -14.768 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.028571 Total energy: -221.552362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.552362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.169648 (E_RNA) where: Base-Base interactions energy: -145.614 where: short stacking energy: -56.894 Base-Backbone interact. energy: -0.633 local terms energy: -75.922413 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -15.381 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: 1 ===================================== Write number: 213 Temperature: 1.092857 Total energy: -174.551579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.551579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.435973 (E_RNA) where: Base-Base interactions energy: -112.683 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.333 local terms energy: -64.420746 where: bonds (distance) C4'-P energy: -12.105 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -12.765 Dist. restrs. and SS energy: 2.884 (S_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: 213 Temperature: 1.157143 Total energy: -188.448890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.448890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.660798 (E_RNA) where: Base-Base interactions energy: -132.514 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.739 local terms energy: -55.407673 where: bonds (distance) C4'-P energy: -12.669 bonds (distance) P-C4' energy: -13.674 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -6.753 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.221429 Total energy: -183.730720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.730720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.774021 (E_RNA) where: Base-Base interactions energy: -121.277 where: short stacking energy: -42.981 Base-Backbone interact. energy: -1.018 local terms energy: -63.241212 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -11.009 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -8.133 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.762 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.285714 Total energy: -168.870454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.870454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.114740 (E_RNA) where: Base-Base interactions energy: -104.598 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.231 local terms energy: -65.286078 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -11.079 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -125.298268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.298268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.876639 (E_RNA) where: Base-Base interactions energy: -78.098 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.151 local terms energy: -56.627459 where: bonds (distance) C4'-P energy: -12.636 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -9.900 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 9.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -247.049901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.049901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.420463 (E_RNA) where: Base-Base interactions energy: -163.577 where: short stacking energy: -75.220 Base-Backbone interact. energy: -0.163 local terms energy: -84.352354 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.964286 Total energy: -225.425288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.425288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.595332 (E_RNA) where: Base-Base interactions energy: -147.020 where: short stacking energy: -64.606 Base-Backbone interact. energy: -0.775 local terms energy: -78.939855 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -12.543 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.028571 Total energy: -222.879659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.879659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.981224 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -66.348 Base-Backbone interact. energy: 1.865 local terms energy: -72.066261 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -13.256 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 214 Temperature: 1.092857 Total energy: -175.099215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.099215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.208353 (E_RNA) where: Base-Base interactions energy: -115.128 where: short stacking energy: -44.506 Base-Backbone interact. energy: -0.364 local terms energy: -62.716237 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -14.081 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -7.977 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.157143 Total energy: -190.167186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.167186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.898323 (E_RNA) where: Base-Base interactions energy: -130.287 where: short stacking energy: -51.657 Base-Backbone interact. energy: -0.551 local terms energy: -60.060456 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -13.020 flat angles P-C4'-P energy: -5.543 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.221429 Total energy: -176.077215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.077215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.929524 (E_RNA) where: Base-Base interactions energy: -119.172 where: short stacking energy: -48.728 Base-Backbone interact. energy: 1.672 local terms energy: -60.429708 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -10.201 Dist. restrs. and SS energy: 1.852 (S_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: 214 Temperature: 1.285714 Total energy: -162.025835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.025835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.735658 (E_RNA) where: Base-Base interactions energy: -112.355 where: short stacking energy: -42.643 Base-Backbone interact. energy: -0.097 local terms energy: -56.283203 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -9.150 Dist. restrs. and SS energy: 6.710 (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: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -112.120390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.120390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.631488 (E_RNA) where: Base-Base interactions energy: -76.056 where: short stacking energy: -30.849 Base-Backbone interact. energy: -0.251 local terms energy: -47.672029 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -0.803 Dist. restrs. and SS energy: 10.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -246.378886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.378886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.467342 (E_RNA) where: Base-Base interactions energy: -164.224 where: short stacking energy: -73.002 Base-Backbone interact. energy: -0.405 local terms energy: -81.972501 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.964286 Total energy: -226.521601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.521601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.046736 (E_RNA) where: Base-Base interactions energy: -152.838 where: short stacking energy: -62.271 Base-Backbone interact. energy: -0.638 local terms energy: -73.880742 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.028571 Total energy: -220.409707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.409707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.444156 (E_RNA) where: Base-Base interactions energy: -147.310 where: short stacking energy: -61.526 Base-Backbone interact. energy: -0.401 local terms energy: -72.733291 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 215 Temperature: 1.092857 Total energy: -168.638308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.638308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.133018 (E_RNA) where: Base-Base interactions energy: -106.259 where: short stacking energy: -40.824 Base-Backbone interact. energy: -0.504 local terms energy: -64.370127 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -7.790 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 2.495 (S_DIST_RNA) chem. 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: -168.245735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.245735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.623485 (E_RNA) where: Base-Base interactions energy: -118.535 where: short stacking energy: -54.612 Base-Backbone interact. energy: 0.572 local terms energy: -55.299859 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -9.327 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -9.988 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.221429 Total energy: -174.192767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.192767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.132877 (E_RNA) where: Base-Base interactions energy: -109.454 where: short stacking energy: -46.606 Base-Backbone interact. energy: 2.755 local terms energy: -70.434104 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.667 flat angles C4'-P-C4' energy: -13.828 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.285714 Total energy: -181.986133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.986133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.394589 (E_RNA) where: Base-Base interactions energy: -128.669 where: short stacking energy: -56.239 Base-Backbone interact. energy: -0.038 local terms energy: -53.921596 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -10.048 flat angles C4'-P-C4' energy: -6.153 flat angles P-C4'-P energy: -6.212 tors. eta vs tors. theta energy: -15.866 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -108.346485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.346485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.335071 (E_RNA) where: Base-Base interactions energy: -64.953 where: short stacking energy: -22.967 Base-Backbone interact. energy: -0.433 local terms energy: -52.522305 where: bonds (distance) C4'-P energy: -14.557 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -1.030 Dist. restrs. and SS energy: 8.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -231.794839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.794839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.338680 (E_RNA) where: Base-Base interactions energy: -151.283 where: short stacking energy: -64.631 Base-Backbone interact. energy: -0.831 local terms energy: -80.225276 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -19.294 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.964286 Total energy: -237.852560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.852560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.907502 (E_RNA) where: Base-Base interactions energy: -153.136 where: short stacking energy: -67.107 Base-Backbone interact. energy: 0.495 local terms energy: -85.266237 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -14.963 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -23.372 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: 7 ===================================== Write number: 216 Temperature: 1.028571 Total energy: -228.998960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.998960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.299786 (E_RNA) where: Base-Base interactions energy: -153.896 where: short stacking energy: -66.313 Base-Backbone interact. energy: -0.432 local terms energy: -75.606868 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -18.647 Dist. restrs. and SS energy: 0.301 (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: 5 ===================================== Write number: 216 Temperature: 1.092857 Total energy: -178.735284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.735284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.349447 (E_RNA) where: Base-Base interactions energy: -118.202 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.387 local terms energy: -63.760141 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -10.534 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 3.614 (S_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: 216 Temperature: 1.157143 Total energy: -186.549031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.549031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.761249 (E_RNA) where: Base-Base interactions energy: -127.088 where: short stacking energy: -53.516 Base-Backbone interact. energy: -0.294 local terms energy: -60.379687 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -9.720 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -12.585 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.221429 Total energy: -172.616504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.616504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.015642 (E_RNA) where: Base-Base interactions energy: -114.862 where: short stacking energy: -46.176 Base-Backbone interact. energy: -0.877 local terms energy: -62.341021 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 5.399 (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: 2 ===================================== Write number: 216 Temperature: 1.285714 Total energy: -178.045129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.045129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.833080 (E_RNA) where: Base-Base interactions energy: -118.760 where: short stacking energy: -50.882 Base-Backbone interact. energy: -0.122 local terms energy: -59.995368 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -9.958 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -12.348 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -96.534642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.534642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.656008 (E_RNA) where: Base-Base interactions energy: -53.196 where: short stacking energy: -23.348 Base-Backbone interact. energy: -0.078 local terms energy: -53.381663 where: bonds (distance) C4'-P energy: -9.516 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -7.621 Dist. restrs. and SS energy: 10.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -225.630940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.630940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.161746 (E_RNA) where: Base-Base interactions energy: -144.008 where: short stacking energy: -60.549 Base-Backbone interact. energy: -0.576 local terms energy: -81.578152 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -15.236 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: 2, replica: 4 ===================================== Write number: 217 Temperature: 0.964286 Total energy: -240.654994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.654994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.807882 (E_RNA) where: Base-Base interactions energy: -158.884 where: short stacking energy: -70.914 Base-Backbone interact. energy: -0.352 local terms energy: -81.571667 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.028571 Total energy: -223.064975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.064975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.149839 (E_RNA) where: Base-Base interactions energy: -154.004 where: short stacking energy: -66.576 Base-Backbone interact. energy: -0.552 local terms energy: -69.386098 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -15.589 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.092857 Total energy: -183.607909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.607909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.351058 (E_RNA) where: Base-Base interactions energy: -117.731 where: short stacking energy: -44.113 Base-Backbone interact. energy: -0.419 local terms energy: -67.871803 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -8.580 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.157143 Total energy: -191.405164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.405164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.017764 (E_RNA) where: Base-Base interactions energy: -120.763 where: short stacking energy: -46.347 Base-Backbone interact. energy: -0.660 local terms energy: -70.594839 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.221429 Total energy: -165.672941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.672941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.889099 (E_RNA) where: Base-Base interactions energy: -113.169 where: short stacking energy: -40.906 Base-Backbone interact. energy: -0.011 local terms energy: -55.505817 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -11.170 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -8.063 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.796 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.285714 Total energy: -163.179402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.179402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.282869 (E_RNA) where: Base-Base interactions energy: -99.784 where: short stacking energy: -36.448 Base-Backbone interact. energy: -0.490 local terms energy: -64.008958 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -15.533 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -9.301 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -95.586460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.586460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.663151 (E_RNA) where: Base-Base interactions energy: -59.898 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.345 local terms energy: -44.420223 where: bonds (distance) C4'-P energy: -11.729 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -14.118 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -1.548 Dist. restrs. and SS energy: 9.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -236.829861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.829861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.224829 (E_RNA) where: Base-Base interactions energy: -153.215 where: short stacking energy: -69.430 Base-Backbone interact. energy: -0.117 local terms energy: -83.892478 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -17.288 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.964286 Total energy: -224.612142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.612142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.998133 (E_RNA) where: Base-Base interactions energy: -149.503 where: short stacking energy: -60.507 Base-Backbone interact. energy: -0.484 local terms energy: -75.011043 where: bonds (distance) C4'-P energy: -8.386 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 218 Temperature: 1.028571 Total energy: -225.314328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.314328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.478475 (E_RNA) where: Base-Base interactions energy: -147.143 where: short stacking energy: -57.408 Base-Backbone interact. energy: -0.412 local terms energy: -77.923217 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -13.629 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 218 Temperature: 1.092857 Total energy: -202.993242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.993242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.308118 (E_RNA) where: Base-Base interactions energy: -136.248 where: short stacking energy: -52.853 Base-Backbone interact. energy: -0.670 local terms energy: -66.445636 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 218 Temperature: 1.157143 Total energy: -186.938621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.938621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.668706 (E_RNA) where: Base-Base interactions energy: -123.015 where: short stacking energy: -47.922 Base-Backbone interact. energy: -0.154 local terms energy: -65.277498 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -16.377 flat angles C4'-P-C4' energy: -11.125 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -11.966 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.221429 Total energy: -190.619245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.619245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.644553 (E_RNA) where: Base-Base interactions energy: -125.812 where: short stacking energy: -54.211 Base-Backbone interact. energy: 0.924 local terms energy: -66.756646 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -9.898 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -14.607 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: 7, replica: 1 ===================================== Write number: 218 Temperature: 1.285714 Total energy: -154.093888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.093888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.052775 (E_RNA) where: Base-Base interactions energy: -107.126 where: short stacking energy: -38.442 Base-Backbone interact. energy: -0.368 local terms energy: -48.558564 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -5.646 flat angles P-C4'-P energy: -3.657 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -114.566470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.566470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.250416 (E_RNA) where: Base-Base interactions energy: -73.506 where: short stacking energy: -22.125 Base-Backbone interact. energy: -0.211 local terms energy: -47.452220 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -9.274 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -2.556 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 3.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.920 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -239.267071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.267071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.458148 (E_RNA) where: Base-Base interactions energy: -159.693 where: short stacking energy: -72.393 Base-Backbone interact. energy: -0.125 local terms energy: -79.672313 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.964286 Total energy: -230.045709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.045709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.217454 (E_RNA) where: Base-Base interactions energy: -153.772 where: short stacking energy: -66.344 Base-Backbone interact. energy: -0.440 local terms energy: -77.851697 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.028571 Total energy: -219.709426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.709426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.789918 (E_RNA) where: Base-Base interactions energy: -154.131 where: short stacking energy: -66.145 Base-Backbone interact. energy: 0.322 local terms energy: -65.980813 where: bonds (distance) C4'-P energy: -8.000 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -15.070 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.092857 Total energy: -200.256899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.256899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.170628 (E_RNA) where: Base-Base interactions energy: -127.899 where: short stacking energy: -52.046 Base-Backbone interact. energy: -0.036 local terms energy: -74.671760 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.157143 Total energy: -201.734338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.734338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.163741 (E_RNA) where: Base-Base interactions energy: -128.827 where: short stacking energy: -55.143 Base-Backbone interact. energy: 1.215 local terms energy: -74.551605 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -18.085 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.221429 Total energy: -196.447662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.447662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.511809 (E_RNA) where: Base-Base interactions energy: -134.355 where: short stacking energy: -60.552 Base-Backbone interact. energy: -0.442 local terms energy: -62.714843 where: bonds (distance) C4'-P energy: -8.576 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -15.501 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 219 Temperature: 1.285714 Total energy: -115.816699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.816699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.281688 (E_RNA) where: Base-Base interactions energy: -78.493 where: short stacking energy: -19.959 Base-Backbone interact. energy: -0.436 local terms energy: -41.353145 where: bonds (distance) C4'-P energy: -7.720 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -9.849 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: 0.897 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: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -118.575922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.575922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.258753 (E_RNA) where: Base-Base interactions energy: -74.324 where: short stacking energy: -29.418 Base-Backbone interact. energy: 2.373 local terms energy: -52.317503 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -11.273 flat angles C4'-P-C4' energy: -14.010 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 5.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -233.956386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.956386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.332149 (E_RNA) where: Base-Base interactions energy: -149.696 where: short stacking energy: -62.408 Base-Backbone interact. energy: -0.147 local terms energy: -84.489157 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -16.674 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: 4 ===================================== Write number: 220 Temperature: 0.964286 Total energy: -240.482471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.482471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.500353 (E_RNA) where: Base-Base interactions energy: -161.786 where: short stacking energy: -76.562 Base-Backbone interact. energy: -0.256 local terms energy: -78.458353 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -11.876 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -20.418 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: 6 ===================================== Write number: 220 Temperature: 1.028571 Total energy: -224.705375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.705375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.313952 (E_RNA) where: Base-Base interactions energy: -144.896 where: short stacking energy: -62.166 Base-Backbone interact. energy: -0.303 local terms energy: -80.115257 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -17.646 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.092857 Total energy: -203.796658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.796658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.355842 (E_RNA) where: Base-Base interactions energy: -133.622 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.092 local terms energy: -71.411498 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -12.555 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.157143 Total energy: -194.332864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.332864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.904638 (E_RNA) where: Base-Base interactions energy: -127.013 where: short stacking energy: -51.401 Base-Backbone interact. energy: 0.222 local terms energy: -68.114257 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -17.238 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -11.695 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.221429 Total energy: -198.976498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.976498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.097673 (E_RNA) where: Base-Base interactions energy: -128.013 where: short stacking energy: -49.438 Base-Backbone interact. energy: -0.496 local terms energy: -70.810562 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -15.316 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -16.172 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.285714 Total energy: -142.896720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.896720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.105286 (E_RNA) where: Base-Base interactions energy: -97.429 where: short stacking energy: -35.148 Base-Backbone interact. energy: 0.135 local terms energy: -48.218772 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -6.705 flat angles P-C4'-P energy: -3.388 tors. eta vs tors. theta energy: -8.725 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -103.138565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.138565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.265014 (E_RNA) where: Base-Base interactions energy: -64.718 where: short stacking energy: -24.815 Base-Backbone interact. energy: 0.300 local terms energy: -44.733869 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -4.251 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: 1.585 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -231.301796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.301796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.315222 (E_RNA) where: Base-Base interactions energy: -157.778 where: short stacking energy: -68.836 Base-Backbone interact. energy: -0.324 local terms energy: -73.361696 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.964286 Total energy: -249.772850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.772850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.109483 (E_RNA) where: Base-Base interactions energy: -163.334 where: short stacking energy: -76.124 Base-Backbone interact. energy: -0.245 local terms energy: -86.923173 where: bonds (distance) C4'-P energy: -16.308 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.028571 Total energy: -224.261962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.261962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.062830 (E_RNA) where: Base-Base interactions energy: -151.629 where: short stacking energy: -62.849 Base-Backbone interact. energy: -0.528 local terms energy: -72.905904 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.092857 Total energy: -190.989368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.989368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.331247 (E_RNA) where: Base-Base interactions energy: -125.183 where: short stacking energy: -42.043 Base-Backbone interact. energy: -0.290 local terms energy: -65.858298 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -12.503 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -10.551 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: 5, replica: 2 ===================================== Write number: 221 Temperature: 1.157143 Total energy: -195.942127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.942127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.063356 (E_RNA) where: Base-Base interactions energy: -127.808 where: short stacking energy: -52.195 Base-Backbone interact. energy: -0.041 local terms energy: -69.817784 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -5.648 tors. eta vs tors. theta energy: -13.435 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.221429 Total energy: -185.687440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.687440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.398940 (E_RNA) where: Base-Base interactions energy: -125.983 where: short stacking energy: -48.446 Base-Backbone interact. energy: -0.174 local terms energy: -60.242275 where: bonds (distance) C4'-P energy: -8.754 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -13.394 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.285714 Total energy: -152.487946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.487946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.864998 (E_RNA) where: Base-Base interactions energy: -93.101 where: short stacking energy: -32.881 Base-Backbone interact. energy: -0.476 local terms energy: -63.287313 where: bonds (distance) C4'-P energy: -8.575 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -11.090 Dist. restrs. and SS energy: 4.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -93.834539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.834539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.115132 (E_RNA) where: Base-Base interactions energy: -57.376 where: short stacking energy: -22.508 Base-Backbone interact. energy: -0.456 local terms energy: -45.283029 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -11.398 flat angles C4'-P-C4' energy: -4.830 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -4.356 Dist. restrs. and SS energy: 9.281 (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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -255.561974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.561974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.844649 (E_RNA) where: Base-Base interactions energy: -170.784 where: short stacking energy: -75.966 Base-Backbone interact. energy: -0.278 local terms energy: -85.357464 where: bonds (distance) C4'-P energy: -13.994 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -22.740 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.964286 Total energy: -223.729158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.729158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.092341 (E_RNA) where: Base-Base interactions energy: -152.571 where: short stacking energy: -66.407 Base-Backbone interact. energy: -0.238 local terms energy: -73.285966 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -18.231 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.028571 Total energy: -225.108624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.108624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.166525 (E_RNA) where: Base-Base interactions energy: -147.846 where: short stacking energy: -62.776 Base-Backbone interact. energy: -0.256 local terms energy: -77.064956 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -18.454 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.092857 Total energy: -182.963782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.963782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.351270 (E_RNA) where: Base-Base interactions energy: -120.999 where: short stacking energy: -36.131 Base-Backbone interact. energy: -0.585 local terms energy: -61.767768 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -8.570 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.157143 Total energy: -184.942418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.942418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.521276 (E_RNA) where: Base-Base interactions energy: -125.615 where: short stacking energy: -38.558 Base-Backbone interact. energy: -0.296 local terms energy: -59.611064 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -10.553 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: 6, replica: 2 ===================================== Write number: 222 Temperature: 1.221429 Total energy: -187.719882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.719882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.909780 (E_RNA) where: Base-Base interactions energy: -127.458 where: short stacking energy: -52.430 Base-Backbone interact. energy: -0.178 local terms energy: -60.273523 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -9.987 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.285714 Total energy: -140.480185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.971714 (E_RNA) where: Base-Base interactions energy: -93.782 where: short stacking energy: -31.345 Base-Backbone interact. energy: -0.086 local terms energy: -50.829426 where: bonds (distance) C4'-P energy: -12.352 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -3.370 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -104.096348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.096348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.024433 (E_RNA) where: Base-Base interactions energy: -63.920 where: short stacking energy: -20.171 Base-Backbone interact. energy: -0.700 local terms energy: -47.370083 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -7.021 tors. eta vs tors. theta energy: 2.172 Dist. restrs. and SS energy: 5.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -248.492937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.492937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.717756 (E_RNA) where: Base-Base interactions energy: -159.094 where: short stacking energy: -68.580 Base-Backbone interact. energy: -0.293 local terms energy: -89.373684 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -22.574 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.964286 Total energy: -225.083998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.083998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.698110 (E_RNA) where: Base-Base interactions energy: -147.616 where: short stacking energy: -64.723 Base-Backbone interact. energy: 0.689 local terms energy: -78.771341 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.028571 Total energy: -220.945358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.945358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.214203 (E_RNA) where: Base-Base interactions energy: -142.647 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.305 local terms energy: -78.263125 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -13.194 Dist. restrs. and SS energy: 0.269 (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: 3 ===================================== Write number: 223 Temperature: 1.092857 Total energy: -187.849722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.849722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.904871 (E_RNA) where: Base-Base interactions energy: -126.600 where: short stacking energy: -46.452 Base-Backbone interact. energy: -0.155 local terms energy: -61.150264 where: bonds (distance) C4'-P energy: -12.886 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.157143 Total energy: -168.152061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.152061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.888258 (E_RNA) where: Base-Base interactions energy: -105.679 where: short stacking energy: -43.480 Base-Backbone interact. energy: -0.181 local terms energy: -64.011468 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -7.967 tors. eta vs tors. theta energy: -5.442 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.221429 Total energy: -188.578790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.578790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.949849 (E_RNA) where: Base-Base interactions energy: -117.016 where: short stacking energy: -47.624 Base-Backbone interact. energy: -0.206 local terms energy: -75.033610 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.306 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.285714 Total energy: -141.300811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.300811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.434033 (E_RNA) where: Base-Base interactions energy: -97.171 where: short stacking energy: -36.708 Base-Backbone interact. energy: 0.496 local terms energy: -50.758990 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -9.032 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 6.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -104.877499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.877499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.345696 (E_RNA) where: Base-Base interactions energy: -62.486 where: short stacking energy: -26.768 Base-Backbone interact. energy: -0.980 local terms energy: -47.613473 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -6.842 tors. eta vs tors. theta energy: -1.164 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -252.209497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.209497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.465768 (E_RNA) where: Base-Base interactions energy: -167.215 where: short stacking energy: -78.537 Base-Backbone interact. energy: -0.385 local terms energy: -85.177290 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.964286 Total energy: -218.343528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.343528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.398405 (E_RNA) where: Base-Base interactions energy: -139.151 where: short stacking energy: -54.536 Base-Backbone interact. energy: -0.813 local terms energy: -78.484243 where: bonds (distance) C4'-P energy: -14.270 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.028571 Total energy: -198.747061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.747061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.496272 (E_RNA) where: Base-Base interactions energy: -126.289 where: short stacking energy: -52.326 Base-Backbone interact. energy: -0.297 local terms energy: -73.384824 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.749 (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: 224 Temperature: 1.092857 Total energy: -220.237895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.237895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.956932 (E_RNA) where: Base-Base interactions energy: -141.573 where: short stacking energy: -62.509 Base-Backbone interact. energy: -0.193 local terms energy: -79.191076 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -15.841 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.157143 Total energy: -201.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.604552 (E_RNA) where: Base-Base interactions energy: -135.183 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.097 local terms energy: -67.801124 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -14.152 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.221429 Total energy: -177.265582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.265582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.744091 (E_RNA) where: Base-Base interactions energy: -117.011 where: short stacking energy: -40.596 Base-Backbone interact. energy: -0.132 local terms energy: -61.601177 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -10.057 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -11.273 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: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.285714 Total energy: -145.829802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.829802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.817063 (E_RNA) where: Base-Base interactions energy: -93.505 where: short stacking energy: -19.024 Base-Backbone interact. energy: -0.353 local terms energy: -54.094124 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -3.247 Dist. restrs. and SS energy: 1.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -89.025696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.025696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.510512 (E_RNA) where: Base-Base interactions energy: -53.065 where: short stacking energy: -21.991 Base-Backbone interact. energy: -0.732 local terms energy: -43.815499 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -13.681 flat angles C4'-P-C4' energy: -8.005 flat angles P-C4'-P energy: -3.894 tors. eta vs tors. theta energy: 0.389 Dist. restrs. and SS energy: 8.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -241.679538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.679538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.016036 (E_RNA) where: Base-Base interactions energy: -159.726 where: short stacking energy: -72.933 Base-Backbone interact. energy: -0.331 local terms energy: -82.663638 where: bonds (distance) C4'-P energy: -11.383 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -20.645 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 225 Temperature: 0.964286 Total energy: -219.204117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.204117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.519765 (E_RNA) where: Base-Base interactions energy: -133.564 where: short stacking energy: -57.391 Base-Backbone interact. energy: -0.845 local terms energy: -85.111040 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: -14.560 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.028571 Total energy: -209.057773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.057773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.543035 (E_RNA) where: Base-Base interactions energy: -138.841 where: short stacking energy: -53.638 Base-Backbone interact. energy: -0.225 local terms energy: -70.477506 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -13.681 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.092857 Total energy: -199.311676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.311676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.434255 (E_RNA) where: Base-Base interactions energy: -127.873 where: short stacking energy: -50.380 Base-Backbone interact. energy: -0.022 local terms energy: -72.854526 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 225 Temperature: 1.157143 Total energy: -217.553775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.553775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.651015 (E_RNA) where: Base-Base interactions energy: -145.190 where: short stacking energy: -59.961 Base-Backbone interact. energy: -0.305 local terms energy: -72.156415 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -12.008 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -16.912 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 225 Temperature: 1.221429 Total energy: -189.718574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.718574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.045088 (E_RNA) where: Base-Base interactions energy: -133.025 where: short stacking energy: -44.123 Base-Backbone interact. energy: 0.073 local terms energy: -57.509843 where: bonds (distance) C4'-P energy: -15.113 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -8.475 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -9.628 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.285714 Total energy: -145.252067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.252067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.287798 (E_RNA) where: Base-Base interactions energy: -97.880 where: short stacking energy: -34.212 Base-Backbone interact. energy: 0.255 local terms energy: -54.447725 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -2.169 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -82.082921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.082921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.306616 (E_RNA) where: Base-Base interactions energy: -51.246 where: short stacking energy: -17.165 Base-Backbone interact. energy: -0.007 local terms energy: -39.053798 where: bonds (distance) C4'-P energy: -10.233 bonds (distance) P-C4' energy: -9.609 flat angles C4'-P-C4' energy: -9.053 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: -1.419 Dist. restrs. and SS energy: 8.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -250.815526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.815526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.162322 (E_RNA) where: Base-Base interactions energy: -167.766 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.471 local terms energy: -83.919989 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 226 Temperature: 0.964286 Total energy: -206.681189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.681189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.191732 (E_RNA) where: Base-Base interactions energy: -129.627 where: short stacking energy: -55.744 Base-Backbone interact. energy: 0.040 local terms energy: -77.604586 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -16.592 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: 2 ===================================== Write number: 226 Temperature: 1.028571 Total energy: -203.608142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.608142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.898296 (E_RNA) where: Base-Base interactions energy: -127.767 where: short stacking energy: -50.639 Base-Backbone interact. energy: -0.091 local terms energy: -76.770130 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -16.474 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -11.356 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.092857 Total energy: -189.807671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.807671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.364078 (E_RNA) where: Base-Base interactions energy: -130.987 where: short stacking energy: -52.592 Base-Backbone interact. energy: -0.397 local terms energy: -58.980002 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -8.969 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.157143 Total energy: -201.657271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.657271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.030797 (E_RNA) where: Base-Base interactions energy: -132.027 where: short stacking energy: -53.754 Base-Backbone interact. energy: -0.206 local terms energy: -70.565699 where: bonds (distance) C4'-P energy: -9.701 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -8.336 tors. eta vs tors. theta energy: -16.161 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.221429 Total energy: -193.347502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.347502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.381917 (E_RNA) where: Base-Base interactions energy: -129.599 where: short stacking energy: -50.271 Base-Backbone interact. energy: -0.238 local terms energy: -63.544171 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -9.212 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -13.968 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.285714 Total energy: -139.991110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.991110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.866792 (E_RNA) where: Base-Base interactions energy: -98.823 where: short stacking energy: -34.688 Base-Backbone interact. energy: -0.145 local terms energy: -46.898766 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -11.281 flat angles P-C4'-P energy: -5.130 tors. eta vs tors. theta energy: -6.862 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -100.053372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.053372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.122141 (E_RNA) where: Base-Base interactions energy: -59.830 where: short stacking energy: -26.593 Base-Backbone interact. energy: 2.282 local terms energy: -52.774532 where: bonds (distance) C4'-P energy: -9.208 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -5.391 Dist. restrs. and SS energy: 10.069 (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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -253.398210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.398210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.595080 (E_RNA) where: Base-Base interactions energy: -167.251 where: short stacking energy: -80.487 Base-Backbone interact. energy: -0.326 local terms energy: -86.279484 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -14.136 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -22.972 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 227 Temperature: 0.964286 Total energy: -230.219415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.219415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.559864 (E_RNA) where: Base-Base interactions energy: -150.140 where: short stacking energy: -64.936 Base-Backbone interact. energy: -0.031 local terms energy: -80.780785 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.028571 Total energy: -213.368256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.368256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.295323 (E_RNA) where: Base-Base interactions energy: -133.411 where: short stacking energy: -56.851 Base-Backbone interact. energy: -1.029 local terms energy: -79.854883 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.092857 Total energy: -205.979807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.979807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.189539 (E_RNA) where: Base-Base interactions energy: -134.623 where: short stacking energy: -54.074 Base-Backbone interact. energy: -0.385 local terms energy: -71.181000 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -16.288 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.157143 Total energy: -195.353393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.353393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.789594 (E_RNA) where: Base-Base interactions energy: -127.815 where: short stacking energy: -45.815 Base-Backbone interact. energy: -0.233 local terms energy: -67.852900 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.221429 Total energy: -195.556617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.556617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.837398 (E_RNA) where: Base-Base interactions energy: -125.393 where: short stacking energy: -46.731 Base-Backbone interact. energy: -0.358 local terms energy: -70.086495 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -13.453 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.285714 Total energy: -146.152114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.152114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.593990 (E_RNA) where: Base-Base interactions energy: -89.737 where: short stacking energy: -33.876 Base-Backbone interact. energy: 2.117 local terms energy: -62.973718 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -10.619 flat angles P-C4'-P energy: -7.125 tors. eta vs tors. theta energy: -9.137 Dist. restrs. and SS energy: 4.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -88.416883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.416883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.493403 (E_RNA) where: Base-Base interactions energy: -48.576 where: short stacking energy: -25.206 Base-Backbone interact. energy: 0.358 local terms energy: -48.793835 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -10.202 flat angles P-C4'-P energy: -4.704 tors. eta vs tors. theta energy: -5.699 Dist. restrs. and SS energy: 8.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -252.061803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.061803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.248885 (E_RNA) where: Base-Base interactions energy: -170.660 where: short stacking energy: -84.205 Base-Backbone interact. energy: -0.190 local terms energy: -82.300513 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -21.813 Dist. restrs. and SS energy: 0.187 (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: 2 ===================================== Write number: 228 Temperature: 0.964286 Total energy: -225.742194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.742194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.039265 (E_RNA) where: Base-Base interactions energy: -146.763 where: short stacking energy: -63.974 Base-Backbone interact. energy: -0.036 local terms energy: -80.551287 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.297 (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: 7 ===================================== Write number: 228 Temperature: 1.028571 Total energy: -216.200720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.200720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.331133 (E_RNA) where: Base-Base interactions energy: -144.449 where: short stacking energy: -60.384 Base-Backbone interact. energy: -0.023 local terms energy: -72.053538 where: bonds (distance) C4'-P energy: -14.143 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -11.023 tors. eta vs tors. theta energy: -15.391 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.092857 Total energy: -197.247098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.247098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.793567 (E_RNA) where: Base-Base interactions energy: -127.572 where: short stacking energy: -50.954 Base-Backbone interact. energy: -0.435 local terms energy: -69.786938 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -10.085 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -14.672 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: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.157143 Total energy: -190.731327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.731327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.984300 (E_RNA) where: Base-Base interactions energy: -119.970 where: short stacking energy: -44.821 Base-Backbone interact. energy: -0.183 local terms energy: -72.387922 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.221429 Total energy: -188.731895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.731895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.400981 (E_RNA) where: Base-Base interactions energy: -125.508 where: short stacking energy: -46.842 Base-Backbone interact. energy: -0.158 local terms energy: -63.734843 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -10.630 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.285714 Total energy: -116.145506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.145506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.053683 (E_RNA) where: Base-Base interactions energy: -66.063 where: short stacking energy: -24.927 Base-Backbone interact. energy: -0.339 local terms energy: -55.652190 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -5.006 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -6.151 Dist. restrs. and SS energy: 5.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -89.407320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.407320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.998683 (E_RNA) where: Base-Base interactions energy: -55.094 where: short stacking energy: -14.972 Base-Backbone interact. energy: -0.510 local terms energy: -40.394972 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -4.016 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 6.591 (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: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -241.057240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.057240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.398603 (E_RNA) where: Base-Base interactions energy: -157.692 where: short stacking energy: -79.965 Base-Backbone interact. energy: -0.507 local terms energy: -83.632040 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.964286 Total energy: -208.407076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.407076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.205274 (E_RNA) where: Base-Base interactions energy: -133.661 where: short stacking energy: -55.961 Base-Backbone interact. energy: -0.048 local terms energy: -75.942729 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -11.378 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -15.133 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 229 Temperature: 1.028571 Total energy: -207.248713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.248713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.931894 (E_RNA) where: Base-Base interactions energy: -139.270 where: short stacking energy: -59.493 Base-Backbone interact. energy: -0.111 local terms energy: -69.482623 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -16.872 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -15.076 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.092857 Total energy: -207.235550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.235550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.405447 (E_RNA) where: Base-Base interactions energy: -132.195 where: short stacking energy: -51.735 Base-Backbone interact. energy: -0.581 local terms energy: -75.014244 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -18.709 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -12.889 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.157143 Total energy: -205.861213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.861213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.312709 (E_RNA) where: Base-Base interactions energy: -138.784 where: short stacking energy: -56.263 Base-Backbone interact. energy: -0.740 local terms energy: -66.869246 where: bonds (distance) C4'-P energy: -12.035 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -15.716 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.221429 Total energy: -190.836761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.836761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.283860 (E_RNA) where: Base-Base interactions energy: -124.665 where: short stacking energy: -48.030 Base-Backbone interact. energy: -0.215 local terms energy: -68.403772 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -12.346 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.285714 Total energy: -99.450322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.450322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.588388 (E_RNA) where: Base-Base interactions energy: -61.059 where: short stacking energy: -22.966 Base-Backbone interact. energy: -0.615 local terms energy: -45.914228 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -0.404 Dist. restrs. and SS energy: 8.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -83.891103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.891103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.768723 (E_RNA) where: Base-Base interactions energy: -57.070 where: short stacking energy: -29.762 Base-Backbone interact. energy: -0.280 local terms energy: -39.418902 where: bonds (distance) C4'-P energy: -10.755 bonds (distance) P-C4' energy: -5.102 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -1.380 Dist. restrs. and SS energy: 12.878 (S_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: 230 Temperature: 0.900000 Total energy: -239.527006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.527006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.658175 (E_RNA) where: Base-Base interactions energy: -154.180 where: short stacking energy: -71.897 Base-Backbone interact. energy: -0.429 local terms energy: -85.671959 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -20.355 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.964286 Total energy: -215.966877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.966877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.178949 (E_RNA) where: Base-Base interactions energy: -135.493 where: short stacking energy: -56.430 Base-Backbone interact. energy: 0.056 local terms energy: -81.153976 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 230 Temperature: 1.028571 Total energy: -213.690351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.690351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.938091 (E_RNA) where: Base-Base interactions energy: -139.687 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.088 local terms energy: -74.163097 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -15.144 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: 5 ===================================== Write number: 230 Temperature: 1.092857 Total energy: -204.524063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.524063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.544329 (E_RNA) where: Base-Base interactions energy: -130.891 where: short stacking energy: -47.758 Base-Backbone interact. energy: -0.777 local terms energy: -72.876172 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -11.667 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.157143 Total energy: -199.667718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.667718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.197173 (E_RNA) where: Base-Base interactions energy: -131.387 where: short stacking energy: -48.097 Base-Backbone interact. energy: -0.820 local terms energy: -69.597455 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 1.529 (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: 3 ===================================== Write number: 230 Temperature: 1.221429 Total energy: -179.212841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.212841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.441256 (E_RNA) where: Base-Base interactions energy: -121.050 where: short stacking energy: -45.012 Base-Backbone interact. energy: -0.971 local terms energy: -59.930053 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -6.155 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: -12.105 Dist. restrs. and SS energy: 2.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.285714 Total energy: -99.661500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.661500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.250443 (E_RNA) where: Base-Base interactions energy: -64.541 where: short stacking energy: -26.520 Base-Backbone interact. energy: -0.509 local terms energy: -46.816689 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: 2.253 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 10.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.616 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -131.032246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.032246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.168673 (E_RNA) where: Base-Base interactions energy: -89.222 where: short stacking energy: -37.253 Base-Backbone interact. energy: -0.284 local terms energy: -49.663088 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 8.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -238.876736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.876736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.106626 (E_RNA) where: Base-Base interactions energy: -156.742 where: short stacking energy: -70.500 Base-Backbone interact. energy: -0.185 local terms energy: -82.982052 where: bonds (distance) C4'-P energy: -16.168 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -18.955 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.964286 Total energy: -214.758199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.758199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.583113 (E_RNA) where: Base-Base interactions energy: -134.739 where: short stacking energy: -54.667 Base-Backbone interact. energy: -0.082 local terms energy: -80.762779 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. 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: -208.179947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.179947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.187361 (E_RNA) where: Base-Base interactions energy: -135.505 where: short stacking energy: -57.376 Base-Backbone interact. energy: -0.048 local terms energy: -75.435281 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.801 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.092857 Total energy: -213.151169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.151169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.318580 (E_RNA) where: Base-Base interactions energy: -141.634 where: short stacking energy: -57.812 Base-Backbone interact. energy: 0.935 local terms energy: -73.021473 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.157143 Total energy: -208.656058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.656058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.037802 (E_RNA) where: Base-Base interactions energy: -132.502 where: short stacking energy: -52.559 Base-Backbone interact. energy: -0.388 local terms energy: -76.528817 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -12.807 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.221429 Total energy: -133.841339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.841339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.573098 (E_RNA) where: Base-Base interactions energy: -85.705 where: short stacking energy: -31.699 Base-Backbone interact. energy: -0.333 local terms energy: -55.961270 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -5.432 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 7.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.285714 Total energy: -169.195129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.195129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.931749 (E_RNA) where: Base-Base interactions energy: -107.474 where: short stacking energy: -46.282 Base-Backbone interact. energy: -0.184 local terms energy: -64.274002 where: bonds (distance) C4'-P energy: -8.704 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -15.879 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -138.585244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.585244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.187966 (E_RNA) where: Base-Base interactions energy: -90.635 where: short stacking energy: -34.198 Base-Backbone interact. energy: -0.492 local terms energy: -55.060152 where: bonds (distance) C4'-P energy: -12.742 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -13.664 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -6.307 Dist. restrs. and SS energy: 7.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -227.598059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.598059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.793760 (E_RNA) where: Base-Base interactions energy: -152.714 where: short stacking energy: -60.647 Base-Backbone interact. energy: -0.077 local terms energy: -76.951554 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -17.253 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.948 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.964286 Total energy: -226.617630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.617630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.311685 (E_RNA) where: Base-Base interactions energy: -147.126 where: short stacking energy: -67.044 Base-Backbone interact. energy: -0.062 local terms energy: -80.207202 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -12.247 tors. eta vs tors. theta energy: -18.114 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.028571 Total energy: -213.751539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.751539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.583866 (E_RNA) where: Base-Base interactions energy: -142.173 where: short stacking energy: -58.629 Base-Backbone interact. energy: 0.021 local terms energy: -72.431174 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -10.339 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.092857 Total energy: -203.709929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.709929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.769297 (E_RNA) where: Base-Base interactions energy: -137.419 where: short stacking energy: -58.709 Base-Backbone interact. energy: -0.015 local terms energy: -67.471043 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: -12.850 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.157143 Total energy: -212.049806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.049806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.701684 (E_RNA) where: Base-Base interactions energy: -135.130 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.619 local terms energy: -76.952560 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.221429 Total energy: -167.728054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.728054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.446424 (E_RNA) where: Base-Base interactions energy: -109.833 where: short stacking energy: -44.995 Base-Backbone interact. energy: -1.642 local terms energy: -62.163769 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -5.754 tors. eta vs tors. theta energy: -14.053 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.285714 Total energy: -161.954689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.954689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.274940 (E_RNA) where: Base-Base interactions energy: -114.387 where: short stacking energy: -35.650 Base-Backbone interact. energy: -0.255 local terms energy: -51.632174 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -10.890 flat angles P-C4'-P energy: -7.505 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 4.320 (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: 3 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -164.438814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.438814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.752150 (E_RNA) where: Base-Base interactions energy: -110.490 where: short stacking energy: -46.201 Base-Backbone interact. energy: -0.509 local terms energy: -56.753267 where: bonds (distance) C4'-P energy: -8.374 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -9.755 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -223.471101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.471101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.717008 (E_RNA) where: Base-Base interactions energy: -148.647 where: short stacking energy: -58.279 Base-Backbone interact. energy: -0.089 local terms energy: -75.993526 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -11.897 tors. eta vs tors. theta energy: -15.538 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.964286 Total energy: -224.974531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.974531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.266415 (E_RNA) where: Base-Base interactions energy: -148.894 where: short stacking energy: -59.998 Base-Backbone interact. energy: 0.132 local terms energy: -76.503978 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -17.010 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: 7 ===================================== Write number: 233 Temperature: 1.028571 Total energy: -219.655873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.655873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.432299 (E_RNA) where: Base-Base interactions energy: -146.633 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.013 local terms energy: -73.786509 where: bonds (distance) C4'-P energy: -14.747 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -13.193 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -17.731 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.092857 Total energy: -212.926610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.926610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.962036 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -57.496 Base-Backbone interact. energy: 0.223 local terms energy: -66.483249 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -10.291 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.157143 Total energy: -205.930318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.930318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.494184 (E_RNA) where: Base-Base interactions energy: -131.581 where: short stacking energy: -56.442 Base-Backbone interact. energy: -0.034 local terms energy: -76.182803 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -15.081 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.221429 Total energy: -167.696704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.696704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.099573 (E_RNA) where: Base-Base interactions energy: -107.619 where: short stacking energy: -43.995 Base-Backbone interact. energy: -0.124 local terms energy: -66.357255 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -8.671 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 233 Temperature: 1.285714 Total energy: -140.473936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.473936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.369957 (E_RNA) where: Base-Base interactions energy: -95.261 where: short stacking energy: -35.596 Base-Backbone interact. energy: -0.392 local terms energy: -51.571813 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -12.581 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: -6.309 Dist. restrs. and SS energy: 2.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.855 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -159.717389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.717389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.443151 (E_RNA) where: Base-Base interactions energy: -103.355 where: short stacking energy: -34.788 Base-Backbone interact. energy: -0.447 local terms energy: -58.869569 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -8.935 flat angles P-C4'-P energy: -6.755 tors. eta vs tors. theta energy: -8.452 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -232.915559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.915559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.355761 (E_RNA) where: Base-Base interactions energy: -157.796 where: short stacking energy: -66.313 Base-Backbone interact. energy: -0.223 local terms energy: -75.336908 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 234 Temperature: 0.964286 Total energy: -218.465581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.465581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.605230 (E_RNA) where: Base-Base interactions energy: -150.791 where: short stacking energy: -59.427 Base-Backbone interact. energy: -0.830 local terms energy: -66.984636 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -15.304 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -8.870 tors. eta vs tors. theta energy: -17.183 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 234 Temperature: 1.028571 Total energy: -218.175575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.175575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.484770 (E_RNA) where: Base-Base interactions energy: -147.057 where: short stacking energy: -61.654 Base-Backbone interact. energy: -0.160 local terms energy: -71.268235 where: bonds (distance) C4'-P energy: -13.632 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -9.330 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -20.244 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.092857 Total energy: -213.161220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.161220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.232407 (E_RNA) where: Base-Base interactions energy: -145.799 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.049 local terms energy: -67.393229 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -7.609 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.157143 Total energy: -191.005395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.005395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.976517 (E_RNA) where: Base-Base interactions energy: -125.155 where: short stacking energy: -59.249 Base-Backbone interact. energy: 0.488 local terms energy: -69.313822 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -15.588 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -15.413 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.221429 Total energy: -153.886088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.886088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.137565 (E_RNA) where: Base-Base interactions energy: -102.540 where: short stacking energy: -38.143 Base-Backbone interact. energy: -0.120 local terms energy: -57.477183 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -7.953 flat angles P-C4'-P energy: -3.569 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 6.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.285714 Total energy: -169.870955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.870955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.489328 (E_RNA) where: Base-Base interactions energy: -112.563 where: short stacking energy: -43.462 Base-Backbone interact. energy: -0.129 local terms energy: -58.479769 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -10.272 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -12.629 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -119.308622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.308622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.760127 (E_RNA) where: Base-Base interactions energy: -78.467 where: short stacking energy: -37.816 Base-Backbone interact. energy: -0.645 local terms energy: -52.452593 where: bonds (distance) C4'-P energy: -6.704 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -240.175353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.175353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.580636 (E_RNA) where: Base-Base interactions energy: -155.691 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.436 local terms energy: -84.453356 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -18.908 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -17.072 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 235 Temperature: 0.964286 Total energy: -219.792864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.792864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.625508 (E_RNA) where: Base-Base interactions energy: -152.557 where: short stacking energy: -62.916 Base-Backbone interact. energy: -0.526 local terms energy: -67.596757 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -10.385 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -16.229 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.028571 Total energy: -214.640548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.640548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.668317 (E_RNA) where: Base-Base interactions energy: -146.461 where: short stacking energy: -59.417 Base-Backbone interact. energy: -1.125 local terms energy: -67.082118 where: bonds (distance) C4'-P energy: -11.012 bonds (distance) P-C4' energy: -14.903 flat angles C4'-P-C4' energy: -13.646 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.092857 Total energy: -202.869674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.869674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.070375 (E_RNA) where: Base-Base interactions energy: -136.247 where: short stacking energy: -62.983 Base-Backbone interact. energy: -0.052 local terms energy: -71.770614 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -17.805 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.157143 Total energy: -192.577790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.577790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.501097 (E_RNA) where: Base-Base interactions energy: -132.107 where: short stacking energy: -51.713 Base-Backbone interact. energy: -0.116 local terms energy: -62.278221 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -11.915 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.221429 Total energy: -161.934953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.934953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.537274 (E_RNA) where: Base-Base interactions energy: -104.775 where: short stacking energy: -35.044 Base-Backbone interact. energy: -0.391 local terms energy: -58.869035 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -12.648 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 1.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 235 Temperature: 1.285714 Total energy: -175.581839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.581839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.883643 (E_RNA) where: Base-Base interactions energy: -120.015 where: short stacking energy: -45.198 Base-Backbone interact. energy: -0.310 local terms energy: -55.558804 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -13.073 flat angles C4'-P-C4' energy: -12.291 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -10.723 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -84.910280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.910280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.343707 (E_RNA) where: Base-Base interactions energy: -43.048 where: short stacking energy: -13.261 Base-Backbone interact. energy: -0.500 local terms energy: -49.795361 where: bonds (distance) C4'-P energy: -9.992 bonds (distance) P-C4' energy: -10.322 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 8.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -236.141390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.141390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.262462 (E_RNA) where: Base-Base interactions energy: -158.405 where: short stacking energy: -71.758 Base-Backbone interact. energy: -0.394 local terms energy: -79.030142 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -18.373 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 236 Temperature: 0.964286 Total energy: -223.785212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.785212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.126628 (E_RNA) where: Base-Base interactions energy: -145.256 where: short stacking energy: -58.724 Base-Backbone interact. energy: -0.314 local terms energy: -78.556532 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -16.555 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.028571 Total energy: -214.894491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.894491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.258858 (E_RNA) where: Base-Base interactions energy: -143.663 where: short stacking energy: -62.222 Base-Backbone interact. energy: -1.220 local terms energy: -70.497107 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -15.692 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.092857 Total energy: -194.143115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.143115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.627303 (E_RNA) where: Base-Base interactions energy: -129.617 where: short stacking energy: -58.917 Base-Backbone interact. energy: -0.087 local terms energy: -68.011458 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -16.926 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.157143 Total energy: -166.637382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.637382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.799346 (E_RNA) where: Base-Base interactions energy: -111.140 where: short stacking energy: -38.286 Base-Backbone interact. energy: -0.316 local terms energy: -60.343471 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -6.105 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: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.221429 Total energy: -195.206385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.206385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.678794 (E_RNA) where: Base-Base interactions energy: -129.630 where: short stacking energy: -53.386 Base-Backbone interact. energy: -0.040 local terms energy: -67.008808 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -7.733 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -17.185 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.285714 Total energy: -187.422087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.422087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.825680 (E_RNA) where: Base-Base interactions energy: -129.908 where: short stacking energy: -51.892 Base-Backbone interact. energy: -0.402 local terms energy: -57.515490 where: bonds (distance) C4'-P energy: -10.165 bonds (distance) P-C4' energy: -11.136 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -11.762 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -81.587810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.587810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.296254 (E_RNA) where: Base-Base interactions energy: -35.708 where: short stacking energy: -23.782 Base-Backbone interact. energy: -1.746 local terms energy: -59.112736 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: 0.655 Dist. restrs. and SS energy: 14.708 (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: 237 Temperature: 0.900000 Total energy: -232.613495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.800494 (E_RNA) where: Base-Base interactions energy: -159.199 where: short stacking energy: -69.321 Base-Backbone interact. energy: -0.416 local terms energy: -75.080715 where: bonds (distance) C4'-P energy: -12.916 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.964286 Total energy: -222.481172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.481172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.186744 (E_RNA) where: Base-Base interactions energy: -142.639 where: short stacking energy: -54.776 Base-Backbone interact. energy: -0.709 local terms energy: -80.215431 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.028571 Total energy: -220.007334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.007334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.106216 (E_RNA) where: Base-Base interactions energy: -146.598 where: short stacking energy: -57.423 Base-Backbone interact. energy: -0.676 local terms energy: -72.832458 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -12.238 flat angles C4'-P-C4' energy: -12.684 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 237 Temperature: 1.092857 Total energy: -192.637446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.637446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.936664 (E_RNA) where: Base-Base interactions energy: -124.958 where: short stacking energy: -45.928 Base-Backbone interact. energy: -0.396 local terms energy: -67.601674 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -11.196 Dist. restrs. and SS energy: 0.299 (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: 237 Temperature: 1.157143 Total energy: -189.693231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.693231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.788155 (E_RNA) where: Base-Base interactions energy: -128.337 where: short stacking energy: -53.019 Base-Backbone interact. energy: -0.123 local terms energy: -69.380503 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -4.496 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 6.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.221429 Total energy: -197.589555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.589555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.703004 (E_RNA) where: Base-Base interactions energy: -128.867 where: short stacking energy: -49.196 Base-Backbone interact. energy: 0.600 local terms energy: -70.663152 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -15.127 Dist. restrs. and SS energy: 1.113 (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: 8 ===================================== Write number: 237 Temperature: 1.285714 Total energy: -162.583041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.583041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.073015 (E_RNA) where: Base-Base interactions energy: -106.855 where: short stacking energy: -24.081 Base-Backbone interact. energy: 1.548 local terms energy: -57.766626 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -5.434 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: 8, replica: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -124.250106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.250106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.691018 (E_RNA) where: Base-Base interactions energy: -75.913 where: short stacking energy: -26.413 Base-Backbone interact. energy: -0.476 local terms energy: -51.302059 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -8.021 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 3.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -224.474154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.474154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.622643 (E_RNA) where: Base-Base interactions energy: -144.859 where: short stacking energy: -57.581 Base-Backbone interact. energy: -0.998 local terms energy: -78.765904 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -12.605 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: 4 ===================================== Write number: 238 Temperature: 0.964286 Total energy: -227.648893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.648893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.767424 (E_RNA) where: Base-Base interactions energy: -151.886 where: short stacking energy: -58.257 Base-Backbone interact. energy: -0.238 local terms energy: -77.181550 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 238 Temperature: 1.028571 Total energy: -219.127467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.127467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.454670 (E_RNA) where: Base-Base interactions energy: -142.842 where: short stacking energy: -54.667 Base-Backbone interact. energy: 1.052 local terms energy: -77.664588 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.092857 Total energy: -186.801018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.801018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.175918 (E_RNA) where: Base-Base interactions energy: -118.886 where: short stacking energy: -43.032 Base-Backbone interact. energy: -0.289 local terms energy: -68.254935 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -12.816 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -11.684 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.157143 Total energy: -195.756126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.756126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.184178 (E_RNA) where: Base-Base interactions energy: -132.735 where: short stacking energy: -54.706 Base-Backbone interact. energy: -0.030 local terms energy: -67.810682 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 3.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.221429 Total energy: -187.710198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.710198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.229025 (E_RNA) where: Base-Base interactions energy: -123.021 where: short stacking energy: -44.184 Base-Backbone interact. energy: -0.393 local terms energy: -64.814599 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -10.965 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -8.704 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: 8 ===================================== Write number: 238 Temperature: 1.285714 Total energy: -172.796227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.796227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.831841 (E_RNA) where: Base-Base interactions energy: -117.231 where: short stacking energy: -37.010 Base-Backbone interact. energy: -0.345 local terms energy: -56.961160 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -5.880 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -130.398976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.398976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.723251 (E_RNA) where: Base-Base interactions energy: -93.649 where: short stacking energy: -32.635 Base-Backbone interact. energy: -1.141 local terms energy: -38.056585 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -5.807 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -1.795 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 2.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -214.240542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.240542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.551592 (E_RNA) where: Base-Base interactions energy: -133.896 where: short stacking energy: -51.900 Base-Backbone interact. energy: -0.975 local terms energy: -79.680613 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -13.116 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: 4 ===================================== Write number: 239 Temperature: 0.964286 Total energy: -223.071545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.071545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.097255 (E_RNA) where: Base-Base interactions energy: -149.931 where: short stacking energy: -63.536 Base-Backbone interact. energy: -0.329 local terms energy: -73.388243 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -20.209 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 239 Temperature: 1.028571 Total energy: -217.120618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.120618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.862174 (E_RNA) where: Base-Base interactions energy: -141.149 where: short stacking energy: -61.197 Base-Backbone interact. energy: -0.277 local terms energy: -76.436876 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -15.877 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 239 Temperature: 1.092857 Total energy: -211.154119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.154119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.856470 (E_RNA) where: Base-Base interactions energy: -142.596 where: short stacking energy: -71.150 Base-Backbone interact. energy: -0.017 local terms energy: -70.243468 where: bonds (distance) C4'-P energy: -6.800 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -11.465 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -22.002 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.157143 Total energy: -182.931459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.931459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.281922 (E_RNA) where: Base-Base interactions energy: -120.514 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.407 local terms energy: -62.360725 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -11.220 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: 8 ===================================== Write number: 239 Temperature: 1.221429 Total energy: -189.057103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.057103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.333326 (E_RNA) where: Base-Base interactions energy: -123.764 where: short stacking energy: -43.434 Base-Backbone interact. energy: -0.282 local terms energy: -65.778874 where: bonds (distance) C4'-P energy: -13.777 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -12.201 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 239 Temperature: 1.285714 Total energy: -154.816804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.816804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.443381 (E_RNA) where: Base-Base interactions energy: -101.716 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.236 local terms energy: -55.491240 where: bonds (distance) C4'-P energy: -11.061 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -12.582 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -6.831 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -111.616302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.616302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.030724 (E_RNA) where: Base-Base interactions energy: -66.923 where: short stacking energy: -14.849 Base-Backbone interact. energy: -0.428 local terms energy: -46.679232 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: 0.623 Dist. restrs. and SS energy: 2.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -225.534480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.534480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.781028 (E_RNA) where: Base-Base interactions energy: -147.764 where: short stacking energy: -61.897 Base-Backbone interact. energy: -0.220 local terms energy: -77.796770 where: bonds (distance) C4'-P energy: -13.388 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.964286 Total energy: -209.026596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.026596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.239495 (E_RNA) where: Base-Base interactions energy: -140.616 where: short stacking energy: -50.152 Base-Backbone interact. energy: -0.736 local terms energy: -68.398708 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 240 Temperature: 1.028571 Total energy: -217.125190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.125190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.516635 (E_RNA) where: Base-Base interactions energy: -136.395 where: short stacking energy: -57.669 Base-Backbone interact. energy: -0.011 local terms energy: -81.111024 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -16.213 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: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.092857 Total energy: -221.580458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.580458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.618637 (E_RNA) where: Base-Base interactions energy: -147.779 where: short stacking energy: -63.602 Base-Backbone interact. energy: -0.557 local terms energy: -74.286731 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -16.899 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.157143 Total energy: -193.629008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.629008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.324174 (E_RNA) where: Base-Base interactions energy: -126.345 where: short stacking energy: -51.745 Base-Backbone interact. energy: -0.253 local terms energy: -70.725863 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -15.809 Dist. restrs. and SS energy: 3.695 (S_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: 240 Temperature: 1.221429 Total energy: -180.696480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.696480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.460892 (E_RNA) where: Base-Base interactions energy: -118.994 where: short stacking energy: -46.042 Base-Backbone interact. energy: -0.549 local terms energy: -62.918180 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -17.168 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 1.764 (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: 7 ===================================== Write number: 240 Temperature: 1.285714 Total energy: -151.033884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.033884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.924020 (E_RNA) where: Base-Base interactions energy: -98.557 where: short stacking energy: -34.990 Base-Backbone interact. energy: -0.281 local terms energy: -55.775139 where: bonds (distance) C4'-P energy: -14.531 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -8.281 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -85.520844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.520844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.236815 (E_RNA) where: Base-Base interactions energy: -48.776 where: short stacking energy: -27.797 Base-Backbone interact. energy: -0.356 local terms energy: -48.880225 where: bonds (distance) C4'-P energy: -11.659 bonds (distance) P-C4' energy: -13.405 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -2.880 Dist. restrs. and SS energy: 11.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -237.312267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.312267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.589011 (E_RNA) where: Base-Base interactions energy: -160.206 where: short stacking energy: -72.601 Base-Backbone interact. energy: 0.749 local terms energy: -78.346214 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.964286 Total energy: -222.688305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.688305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.756190 (E_RNA) where: Base-Base interactions energy: -142.919 where: short stacking energy: -68.643 Base-Backbone interact. energy: -0.008 local terms energy: -84.290471 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -15.947 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.028571 Total energy: -204.338272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.338272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.019616 (E_RNA) where: Base-Base interactions energy: -131.528 where: short stacking energy: -51.671 Base-Backbone interact. energy: -0.501 local terms energy: -72.990867 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -13.373 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.092857 Total energy: -211.304702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.304702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.497898 (E_RNA) where: Base-Base interactions energy: -140.306 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.019 local terms energy: -71.172522 where: bonds (distance) C4'-P energy: -10.437 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -16.448 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: 8 ===================================== Write number: 241 Temperature: 1.157143 Total energy: -200.281561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.281561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.335440 (E_RNA) where: Base-Base interactions energy: -142.313 where: short stacking energy: -57.549 Base-Backbone interact. energy: -0.385 local terms energy: -57.637830 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -8.113 flat angles P-C4'-P energy: -1.648 tors. eta vs tors. theta energy: -13.469 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: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.221429 Total energy: -180.225136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.225136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.297988 (E_RNA) where: Base-Base interactions energy: -114.203 where: short stacking energy: -46.633 Base-Backbone interact. energy: -0.281 local terms energy: -69.067262 where: bonds (distance) C4'-P energy: -13.295 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -11.032 Dist. restrs. and SS energy: 3.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 241 Temperature: 1.285714 Total energy: -169.772380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.772380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.377404 (E_RNA) where: Base-Base interactions energy: -110.473 where: short stacking energy: -37.597 Base-Backbone interact. energy: -0.156 local terms energy: -59.748542 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -8.666 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -8.948 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -70.217401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.217401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.220632 (E_RNA) where: Base-Base interactions energy: -35.403 where: short stacking energy: -8.720 Base-Backbone interact. energy: -0.276 local terms energy: -42.541475 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -14.974 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: 3.340 Dist. restrs. and SS energy: 8.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -242.063842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.063842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.392312 (E_RNA) where: Base-Base interactions energy: -153.803 where: short stacking energy: -71.655 Base-Backbone interact. energy: -0.518 local terms energy: -88.155953 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -17.408 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.964286 Total energy: -219.476501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.476501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.625011 (E_RNA) where: Base-Base interactions energy: -135.565 where: short stacking energy: -60.745 Base-Backbone interact. energy: -0.094 local terms energy: -87.966841 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -17.285 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 242 Temperature: 1.028571 Total energy: -209.605777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.605777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.020813 (E_RNA) where: Base-Base interactions energy: -140.281 where: short stacking energy: -58.432 Base-Backbone interact. energy: 4.360 local terms energy: -74.100181 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -15.420 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: 5 ===================================== Write number: 242 Temperature: 1.092857 Total energy: -210.026217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.026217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.400273 (E_RNA) where: Base-Base interactions energy: -140.054 where: short stacking energy: -60.935 Base-Backbone interact. energy: -0.721 local terms energy: -69.624575 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -15.354 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -16.153 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: 8 ===================================== Write number: 242 Temperature: 1.157143 Total energy: -202.127154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.127154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.491957 (E_RNA) where: Base-Base interactions energy: -133.345 where: short stacking energy: -54.511 Base-Backbone interact. energy: -0.160 local terms energy: -68.987692 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.221429 Total energy: -186.484770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.484770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.842131 (E_RNA) where: Base-Base interactions energy: -123.875 where: short stacking energy: -47.296 Base-Backbone interact. energy: -0.230 local terms energy: -63.737599 where: bonds (distance) C4'-P energy: -8.147 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -13.255 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 1.357 (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: 3 ===================================== Write number: 242 Temperature: 1.285714 Total energy: -157.598452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.598452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.064369 (E_RNA) where: Base-Base interactions energy: -103.405 where: short stacking energy: -39.199 Base-Backbone interact. energy: -0.068 local terms energy: -54.591834 where: bonds (distance) C4'-P energy: -10.636 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -3.253 tors. eta vs tors. theta energy: -12.698 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: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -100.877022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.877022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.316855 (E_RNA) where: Base-Base interactions energy: -69.790 where: short stacking energy: -23.409 Base-Backbone interact. energy: 1.359 local terms energy: -42.155663 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -6.034 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -2.789 Dist. restrs. and SS energy: 6.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.270 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -239.964011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.964011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.523493 (E_RNA) where: Base-Base interactions energy: -151.677 where: short stacking energy: -68.525 Base-Backbone interact. energy: -0.398 local terms energy: -88.448980 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -10.885 tors. eta vs tors. theta energy: -20.219 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.964286 Total energy: -213.741762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.741762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.087988 (E_RNA) where: Base-Base interactions energy: -135.434 where: short stacking energy: -54.720 Base-Backbone interact. energy: -1.297 local terms energy: -77.356859 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -14.450 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: 243 Temperature: 1.028571 Total energy: -221.802751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.802751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.875061 (E_RNA) where: Base-Base interactions energy: -143.933 where: short stacking energy: -66.881 Base-Backbone interact. energy: -0.124 local terms energy: -80.818241 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -7.152 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.092857 Total energy: -211.975041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.975041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.853980 (E_RNA) where: Base-Base interactions energy: -144.011 where: short stacking energy: -59.965 Base-Backbone interact. energy: -0.577 local terms energy: -68.265913 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -16.713 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.157143 Total energy: -188.739457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.739457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.037119 (E_RNA) where: Base-Base interactions energy: -130.557 where: short stacking energy: -49.981 Base-Backbone interact. energy: -0.247 local terms energy: -58.232888 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -12.688 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -7.751 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.221429 Total energy: -174.970363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.970363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.459571 (E_RNA) where: Base-Base interactions energy: -111.518 where: short stacking energy: -42.524 Base-Backbone interact. energy: -0.309 local terms energy: -63.632319 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -12.764 flat angles P-C4'-P energy: -2.979 tors. eta vs tors. theta energy: -13.085 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.285714 Total energy: -177.675025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.675025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.813207 (E_RNA) where: Base-Base interactions energy: -125.594 where: short stacking energy: -58.653 Base-Backbone interact. energy: 0.349 local terms energy: -56.766414 where: bonds (distance) C4'-P energy: -8.244 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -15.244 Dist. restrs. and SS energy: 3.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -108.407958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.407958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.311019 (E_RNA) where: Base-Base interactions energy: -70.551 where: short stacking energy: -29.662 Base-Backbone interact. energy: -0.480 local terms energy: -53.864363 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 11.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -243.288029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.288029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.289823 (E_RNA) where: Base-Base interactions energy: -157.813 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.422 local terms energy: -85.144343 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -17.336 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.964286 Total energy: -212.233504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.233504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.402315 (E_RNA) where: Base-Base interactions energy: -131.505 where: short stacking energy: -49.587 Base-Backbone interact. energy: -0.510 local terms energy: -80.387654 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -13.328 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.028571 Total energy: -219.407297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.407297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.509824 (E_RNA) where: Base-Base interactions energy: -144.581 where: short stacking energy: -60.624 Base-Backbone interact. energy: -0.277 local terms energy: -74.651687 where: bonds (distance) C4'-P energy: -15.575 bonds (distance) P-C4' energy: -13.086 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.772 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.092857 Total energy: -196.542299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.542299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.877519 (E_RNA) where: Base-Base interactions energy: -129.463 where: short stacking energy: -70.555 Base-Backbone interact. energy: -0.030 local terms energy: -75.531007 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 7.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.157143 Total energy: -194.336487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.336487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.371456 (E_RNA) where: Base-Base interactions energy: -130.018 where: short stacking energy: -52.214 Base-Backbone interact. energy: -0.304 local terms energy: -64.049212 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.221429 Total energy: -182.996033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.996033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.372914 (E_RNA) where: Base-Base interactions energy: -128.504 where: short stacking energy: -46.672 Base-Backbone interact. energy: -0.027 local terms energy: -54.841436 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -6.543 flat angles P-C4'-P energy: -5.077 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.285714 Total energy: -179.999541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.999541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.803493 (E_RNA) where: Base-Base interactions energy: -119.146 where: short stacking energy: -48.779 Base-Backbone interact. energy: -0.468 local terms energy: -62.189647 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -10.480 Dist. restrs. and SS energy: 1.804 (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: 244 Temperature: 1.350000 Total energy: -80.431351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.431351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.044491 (E_RNA) where: Base-Base interactions energy: -43.409 where: short stacking energy: -16.678 Base-Backbone interact. energy: -1.493 local terms energy: -46.142214 where: bonds (distance) C4'-P energy: -7.889 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -1.640 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 10.613 (S_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: 245 Temperature: 0.900000 Total energy: -234.629610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.629610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.814578 (E_RNA) where: Base-Base interactions energy: -154.673 where: short stacking energy: -64.958 Base-Backbone interact. energy: -0.326 local terms energy: -80.112712 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -18.807 Dist. restrs. and SS energy: 0.185 (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: 245 Temperature: 0.964286 Total energy: -222.622455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.622455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.943427 (E_RNA) where: Base-Base interactions energy: -144.144 where: short stacking energy: -62.284 Base-Backbone interact. energy: -0.335 local terms energy: -78.464212 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.028571 Total energy: -219.917114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.917114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.981723 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -55.456 Base-Backbone interact. energy: -1.041 local terms energy: -80.167895 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -14.824 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.092857 Total energy: -206.223799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.223799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.466445 (E_RNA) where: Base-Base interactions energy: -134.476 where: short stacking energy: -57.359 Base-Backbone interact. energy: -0.333 local terms energy: -71.657334 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -12.822 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.157143 Total energy: -185.649985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.649985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.316074 (E_RNA) where: Base-Base interactions energy: -114.875 where: short stacking energy: -49.610 Base-Backbone interact. energy: -0.114 local terms energy: -73.637419 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -13.552 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -19.533 Dist. restrs. and SS energy: 1.666 (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: 7 ===================================== Write number: 245 Temperature: 1.221429 Total energy: -186.405797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.405797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.005116 (E_RNA) where: Base-Base interactions energy: -126.262 where: short stacking energy: -45.469 Base-Backbone interact. energy: 0.537 local terms energy: -63.752023 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -11.714 Dist. restrs. and SS energy: 1.599 (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: 8 ===================================== Write number: 245 Temperature: 1.285714 Total energy: -175.691364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.691364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.598799 (E_RNA) where: Base-Base interactions energy: -119.638 where: short stacking energy: -39.911 Base-Backbone interact. energy: -0.209 local terms energy: -56.751988 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -16.037 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -9.770 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -91.514496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.514496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.572271 (E_RNA) where: Base-Base interactions energy: -55.369 where: short stacking energy: -25.094 Base-Backbone interact. energy: -0.517 local terms energy: -40.686865 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -14.489 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: 0.633 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -224.070540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.070540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.732451 (E_RNA) where: Base-Base interactions energy: -144.372 where: short stacking energy: -59.379 Base-Backbone interact. energy: -0.294 local terms energy: -80.065884 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.964286 Total energy: -227.142296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.142296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.247914 (E_RNA) where: Base-Base interactions energy: -155.056 where: short stacking energy: -62.639 Base-Backbone interact. energy: -0.209 local terms energy: -72.563975 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -14.190 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.028571 Total energy: -199.904660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.904660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.030499 (E_RNA) where: Base-Base interactions energy: -132.432 where: short stacking energy: -50.567 Base-Backbone interact. energy: -0.815 local terms energy: -71.609874 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -13.406 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.092857 Total energy: -204.261738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.261738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.786101 (E_RNA) where: Base-Base interactions energy: -132.686 where: short stacking energy: -55.602 Base-Backbone interact. energy: 0.401 local terms energy: -72.577368 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -7.948 tors. eta vs tors. theta energy: -14.929 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.157143 Total energy: -175.562731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.562731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.594875 (E_RNA) where: Base-Base interactions energy: -115.119 where: short stacking energy: -46.654 Base-Backbone interact. energy: -0.473 local terms energy: -63.405489 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -10.552 Dist. restrs. and SS energy: 3.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.221429 Total energy: -172.123065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.123065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.559989 (E_RNA) where: Base-Base interactions energy: -109.250 where: short stacking energy: -44.175 Base-Backbone interact. energy: -0.089 local terms energy: -68.232930 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 4.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.285714 Total energy: -173.438418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.438418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.429188 (E_RNA) where: Base-Base interactions energy: -126.116 where: short stacking energy: -49.299 Base-Backbone interact. energy: -0.399 local terms energy: -53.146002 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -8.850 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -7.493 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.233 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -104.090465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.090465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.749499 (E_RNA) where: Base-Base interactions energy: -63.652 where: short stacking energy: -26.720 Base-Backbone interact. energy: -0.119 local terms energy: -54.001816 where: bonds (distance) C4'-P energy: -10.635 bonds (distance) P-C4' energy: -14.543 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -4.864 Dist. restrs. and SS energy: 12.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -217.732828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.732828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.035672 (E_RNA) where: Base-Base interactions energy: -144.368 where: short stacking energy: -64.691 Base-Backbone interact. energy: -0.129 local terms energy: -73.539045 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -14.515 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.964286 Total energy: -208.536507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.536507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.378483 (E_RNA) where: Base-Base interactions energy: -136.454 where: short stacking energy: -55.210 Base-Backbone interact. energy: -1.309 local terms energy: -73.653286 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -11.899 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 247 Temperature: 1.028571 Total energy: -234.305375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.305375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.957536 (E_RNA) where: Base-Base interactions energy: -152.469 where: short stacking energy: -65.818 Base-Backbone interact. energy: -0.253 local terms energy: -83.980962 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 247 Temperature: 1.092857 Total energy: -198.797016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.797016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.153412 (E_RNA) where: Base-Base interactions energy: -133.460 where: short stacking energy: -54.406 Base-Backbone interact. energy: 0.186 local terms energy: -65.879602 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -13.141 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.157143 Total energy: -180.839012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.839012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.213932 (E_RNA) where: Base-Base interactions energy: -112.783 where: short stacking energy: -42.160 Base-Backbone interact. energy: -0.192 local terms energy: -72.376044 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 3.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.221429 Total energy: -184.372725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.372725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.286233 (E_RNA) where: Base-Base interactions energy: -122.831 where: short stacking energy: -44.398 Base-Backbone interact. energy: 0.592 local terms energy: -63.047434 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -13.932 flat angles C4'-P-C4' energy: -14.068 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -10.896 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.285714 Total energy: -161.968851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.968851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.015210 (E_RNA) where: Base-Base interactions energy: -113.373 where: short stacking energy: -46.723 Base-Backbone interact. energy: -0.000 local terms energy: -53.641701 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 5.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -104.684137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.684137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.044617 (E_RNA) where: Base-Base interactions energy: -70.949 where: short stacking energy: -26.586 Base-Backbone interact. energy: -0.434 local terms energy: -44.855509 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -5.802 tors. eta vs tors. theta energy: -2.102 Dist. restrs. and SS energy: 11.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -221.832498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.832498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.045394 (E_RNA) where: Base-Base interactions energy: -147.575 where: short stacking energy: -60.639 Base-Backbone interact. energy: -1.029 local terms energy: -74.756590 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -11.678 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.315 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.964286 Total energy: -217.759203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.759203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.836336 (E_RNA) where: Base-Base interactions energy: -132.949 where: short stacking energy: -48.422 Base-Backbone interact. energy: -0.387 local terms energy: -84.589014 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -15.301 Dist. restrs. and SS energy: 0.077 (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: 248 Temperature: 1.028571 Total energy: -215.051814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.051814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.086368 (E_RNA) where: Base-Base interactions energy: -140.269 where: short stacking energy: -52.981 Base-Backbone interact. energy: -0.336 local terms energy: -75.481272 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -13.756 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: 3 ===================================== Write number: 248 Temperature: 1.092857 Total energy: -205.410781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.410781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.717209 (E_RNA) where: Base-Base interactions energy: -132.628 where: short stacking energy: -50.794 Base-Backbone interact. energy: -0.476 local terms energy: -72.612990 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -13.491 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.157143 Total energy: -196.973403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.973403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.578460 (E_RNA) where: Base-Base interactions energy: -121.935 where: short stacking energy: -49.396 Base-Backbone interact. energy: -0.033 local terms energy: -77.610335 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 2.605 (S_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: 248 Temperature: 1.221429 Total energy: -182.763269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.763269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.552054 (E_RNA) where: Base-Base interactions energy: -122.884 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.522 local terms energy: -61.146022 where: bonds (distance) C4'-P energy: -8.168 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -11.013 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -13.361 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.285714 Total energy: -177.084333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.084333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.061095 (E_RNA) where: Base-Base interactions energy: -115.118 where: short stacking energy: -43.406 Base-Backbone interact. energy: -0.078 local terms energy: -63.871015 where: bonds (distance) C4'-P energy: -14.056 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -14.831 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -87.769688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.769688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.951340 (E_RNA) where: Base-Base interactions energy: -44.151 where: short stacking energy: -18.415 Base-Backbone interact. energy: -2.171 local terms energy: -50.629479 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -9.300 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -1.038 Dist. restrs. and SS energy: 9.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -221.710829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.710829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.829459 (E_RNA) where: Base-Base interactions energy: -145.823 where: short stacking energy: -63.245 Base-Backbone interact. energy: -0.685 local terms energy: -75.913427 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -15.413 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.964286 Total energy: -227.649276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.649276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.910844 (E_RNA) where: Base-Base interactions energy: -149.503 where: short stacking energy: -67.771 Base-Backbone interact. energy: -0.357 local terms energy: -78.051178 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -16.412 flat angles C4'-P-C4' energy: -17.877 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.028571 Total energy: -209.433195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.433195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.849908 (E_RNA) where: Base-Base interactions energy: -142.950 where: short stacking energy: -56.805 Base-Backbone interact. energy: -0.625 local terms energy: -66.274992 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -10.113 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 249 Temperature: 1.092857 Total energy: -203.199381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.199381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.439425 (E_RNA) where: Base-Base interactions energy: -130.484 where: short stacking energy: -53.179 Base-Backbone interact. energy: -1.032 local terms energy: -71.923107 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -11.308 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: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.157143 Total energy: -190.487649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.487649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.790635 (E_RNA) where: Base-Base interactions energy: -119.833 where: short stacking energy: -46.005 Base-Backbone interact. energy: 0.452 local terms energy: -71.409661 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.221429 Total energy: -204.504220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.504220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.359206 (E_RNA) where: Base-Base interactions energy: -132.328 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.067 local terms energy: -73.642936 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.285714 Total energy: -191.133008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.133008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.855002 (E_RNA) where: Base-Base interactions energy: -123.260 where: short stacking energy: -49.736 Base-Backbone interact. energy: -1.462 local terms energy: -73.133687 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -12.675 Dist. restrs. and SS energy: 6.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -109.246418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.246418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.262330 (E_RNA) where: Base-Base interactions energy: -72.264 where: short stacking energy: -40.346 Base-Backbone interact. energy: -0.635 local terms energy: -51.363195 where: bonds (distance) C4'-P energy: -12.253 bonds (distance) P-C4' energy: -16.603 flat angles C4'-P-C4' energy: -8.015 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 15.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -221.843937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.843937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.965922 (E_RNA) where: Base-Base interactions energy: -147.540 where: short stacking energy: -64.307 Base-Backbone interact. energy: -0.711 local terms energy: -74.307305 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -15.247 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -14.960 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.964286 Total energy: -227.375335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.375335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.418173 (E_RNA) where: Base-Base interactions energy: -152.555 where: short stacking energy: -70.524 Base-Backbone interact. energy: -0.308 local terms energy: -74.626767 where: bonds (distance) C4'-P energy: -14.204 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.028571 Total energy: -205.221786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.221786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.560053 (E_RNA) where: Base-Base interactions energy: -140.632 where: short stacking energy: -55.565 Base-Backbone interact. energy: -0.565 local terms energy: -64.363024 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -13.347 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 250 Temperature: 1.092857 Total energy: -204.384547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.384547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.603602 (E_RNA) where: Base-Base interactions energy: -132.260 where: short stacking energy: -49.914 Base-Backbone interact. energy: -0.366 local terms energy: -71.978334 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.157143 Total energy: -200.023027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.023027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.681803 (E_RNA) where: Base-Base interactions energy: -133.133 where: short stacking energy: -54.213 Base-Backbone interact. energy: -0.232 local terms energy: -67.604712 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.221429 Total energy: -177.424884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.424884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.379769 (E_RNA) where: Base-Base interactions energy: -133.376 where: short stacking energy: -45.597 Base-Backbone interact. energy: 1.204 local terms energy: -46.207701 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -2.979 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -10.022 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.285714 Total energy: -181.449996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.449996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.888017 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -49.543 Base-Backbone interact. energy: -0.343 local terms energy: -60.447993 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -12.176 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -96.692396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.692396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.225161 (E_RNA) where: Base-Base interactions energy: -56.909 where: short stacking energy: -20.160 Base-Backbone interact. energy: 4.105 local terms energy: -54.421006 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -3.679 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 10.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -212.954009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.954009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.198305 (E_RNA) where: Base-Base interactions energy: -138.622 where: short stacking energy: -52.528 Base-Backbone interact. energy: 2.182 local terms energy: -76.878196 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -11.565 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.964286 Total energy: -220.473220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.473220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.788488 (E_RNA) where: Base-Base interactions energy: -148.347 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.171 local terms energy: -72.378666 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -11.178 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 251 Temperature: 1.028571 Total energy: -221.877004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.877004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.102382 (E_RNA) where: Base-Base interactions energy: -143.582 where: short stacking energy: -63.581 Base-Backbone interact. energy: -0.492 local terms energy: -78.028385 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -15.545 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.092857 Total energy: -218.346078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.346078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.581625 (E_RNA) where: Base-Base interactions energy: -142.760 where: short stacking energy: -52.894 Base-Backbone interact. energy: -0.000 local terms energy: -75.821450 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -15.069 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.157143 Total energy: -207.788463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.788463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.938951 (E_RNA) where: Base-Base interactions energy: -138.383 where: short stacking energy: -57.278 Base-Backbone interact. energy: -0.498 local terms energy: -69.057948 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -14.715 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: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.221429 Total energy: -190.493909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.493909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.587289 (E_RNA) where: Base-Base interactions energy: -130.567 where: short stacking energy: -50.621 Base-Backbone interact. energy: -0.635 local terms energy: -61.369916 where: bonds (distance) C4'-P energy: -13.882 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -10.465 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -12.155 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.285714 Total energy: -153.356036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.356036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.508833 (E_RNA) where: Base-Base interactions energy: -99.173 where: short stacking energy: -32.454 Base-Backbone interact. energy: -1.164 local terms energy: -56.172012 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -4.247 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -109.520276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.520276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.277225 (E_RNA) where: Base-Base interactions energy: -70.621 where: short stacking energy: -28.969 Base-Backbone interact. energy: 0.042 local terms energy: -50.098433 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -12.338 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -3.423 Dist. restrs. and SS energy: 10.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -227.132309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.132309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.396702 (E_RNA) where: Base-Base interactions energy: -151.445 where: short stacking energy: -61.662 Base-Backbone interact. energy: -0.201 local terms energy: -75.920205 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -10.088 tors. eta vs tors. theta energy: -14.461 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.964286 Total energy: -221.744461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.744461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.820136 (E_RNA) where: Base-Base interactions energy: -145.847 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.902 local terms energy: -75.546642 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.076 (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: 5 ===================================== Write number: 252 Temperature: 1.028571 Total energy: -215.157688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.157688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.746107 (E_RNA) where: Base-Base interactions energy: -141.277 where: short stacking energy: -63.528 Base-Backbone interact. energy: -0.345 local terms energy: -74.123797 where: bonds (distance) C4'-P energy: -13.371 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 252 Temperature: 1.092857 Total energy: -213.210399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.210399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.956950 (E_RNA) where: Base-Base interactions energy: -147.027 where: short stacking energy: -64.118 Base-Backbone interact. energy: -0.010 local terms energy: -68.079625 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 252 Temperature: 1.157143 Total energy: -212.396941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.396941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.505033 (E_RNA) where: Base-Base interactions energy: -134.197 where: short stacking energy: -46.778 Base-Backbone interact. energy: -0.682 local terms energy: -77.626150 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -13.809 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.221429 Total energy: -166.969526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.969526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.369537 (E_RNA) where: Base-Base interactions energy: -101.586 where: short stacking energy: -33.244 Base-Backbone interact. energy: -0.174 local terms energy: -67.610773 where: bonds (distance) C4'-P energy: -16.395 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -11.656 Dist. restrs. and SS energy: 2.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.285714 Total energy: -155.673847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.673847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.644798 (E_RNA) where: Base-Base interactions energy: -95.263 where: short stacking energy: -48.069 Base-Backbone interact. energy: -0.131 local terms energy: -62.251014 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -18.105 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -14.006 Dist. restrs. and SS energy: 1.971 (S_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: 252 Temperature: 1.350000 Total energy: -67.496709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.496709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.383486 (E_RNA) where: Base-Base interactions energy: -55.509 where: short stacking energy: -27.982 Base-Backbone interact. energy: 2.426 local terms energy: -28.866836 where: bonds (distance) C4'-P energy: -10.496 bonds (distance) P-C4' energy: -6.274 flat angles C4'-P-C4' energy: -6.374 flat angles P-C4'-P energy: -6.655 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 13.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -227.275512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.275512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.130939 (E_RNA) where: Base-Base interactions energy: -153.524 where: short stacking energy: -65.392 Base-Backbone interact. energy: -0.133 local terms energy: -74.503305 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -13.244 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.964286 Total energy: -227.053220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.053220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.251507 (E_RNA) where: Base-Base interactions energy: -152.835 where: short stacking energy: -66.856 Base-Backbone interact. energy: -0.803 local terms energy: -74.801183 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -14.664 Dist. restrs. and SS energy: 0.198 (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: 5 ===================================== Write number: 253 Temperature: 1.028571 Total energy: -224.229108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.229108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.251286 (E_RNA) where: Base-Base interactions energy: -144.091 where: short stacking energy: -55.089 Base-Backbone interact. energy: -0.652 local terms energy: -79.509149 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 253 Temperature: 1.092857 Total energy: -207.375134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.375134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.545315 (E_RNA) where: Base-Base interactions energy: -133.705 where: short stacking energy: -49.561 Base-Backbone interact. energy: -0.625 local terms energy: -73.215875 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -10.133 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 253 Temperature: 1.157143 Total energy: -208.564619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.564619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.011009 (E_RNA) where: Base-Base interactions energy: -131.390 where: short stacking energy: -50.462 Base-Backbone interact. energy: -0.011 local terms energy: -77.810816 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -14.726 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -9.695 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 253 Temperature: 1.221429 Total energy: -200.670849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.670849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.633692 (E_RNA) where: Base-Base interactions energy: -132.467 where: short stacking energy: -51.504 Base-Backbone interact. energy: -0.417 local terms energy: -70.941775 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.285714 Total energy: -151.474549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.474549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.585998 (E_RNA) where: Base-Base interactions energy: -101.721 where: short stacking energy: -39.211 Base-Backbone interact. energy: -0.185 local terms energy: -50.680449 where: bonds (distance) C4'-P energy: -10.041 bonds (distance) P-C4' energy: -9.195 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -7.594 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -88.543245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.543245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.714691 (E_RNA) where: Base-Base interactions energy: -55.780 where: short stacking energy: -30.975 Base-Backbone interact. energy: -1.530 local terms energy: -37.404365 where: bonds (distance) C4'-P energy: -9.090 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: 2.396 tors. eta vs tors. theta energy: -0.844 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -233.237291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.237291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.440345 (E_RNA) where: Base-Base interactions energy: -153.629 where: short stacking energy: -65.048 Base-Backbone interact. energy: -0.013 local terms energy: -79.798647 where: bonds (distance) C4'-P energy: -11.949 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -15.502 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.964286 Total energy: -218.144335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.144335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.295801 (E_RNA) where: Base-Base interactions energy: -142.289 where: short stacking energy: -56.506 Base-Backbone interact. energy: -1.153 local terms energy: -75.838921 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -14.503 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.985 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.028571 Total energy: -216.858299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.858299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.433386 (E_RNA) where: Base-Base interactions energy: -139.852 where: short stacking energy: -56.440 Base-Backbone interact. energy: -0.485 local terms energy: -77.096454 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -16.803 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.092857 Total energy: -206.589018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.589018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.695943 (E_RNA) where: Base-Base interactions energy: -138.088 where: short stacking energy: -54.129 Base-Backbone interact. energy: -0.400 local terms energy: -68.207916 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.157143 Total energy: -223.702968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.702968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.448958 (E_RNA) where: Base-Base interactions energy: -142.815 where: short stacking energy: -66.302 Base-Backbone interact. energy: -0.046 local terms energy: -82.063270 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.537 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.221429 Total energy: -190.569738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.569738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.097215 (E_RNA) where: Base-Base interactions energy: -125.300 where: short stacking energy: -51.157 Base-Backbone interact. energy: -0.710 local terms energy: -65.086779 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -11.026 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.285714 Total energy: -191.457395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.457395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.714175 (E_RNA) where: Base-Base interactions energy: -126.141 where: short stacking energy: -50.440 Base-Backbone interact. energy: 0.999 local terms energy: -68.069334 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.188 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -104.032901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.032901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.513545 (E_RNA) where: Base-Base interactions energy: -49.364 where: short stacking energy: -24.084 Base-Backbone interact. energy: -0.366 local terms energy: -61.827325 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -13.833 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -4.077 Dist. restrs. and SS energy: 7.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -224.230816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.230816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.430843 (E_RNA) where: Base-Base interactions energy: -151.328 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.100 local terms energy: -73.173963 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -13.926 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.964286 Total energy: -225.175184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.175184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.454765 (E_RNA) where: Base-Base interactions energy: -150.408 where: short stacking energy: -65.124 Base-Backbone interact. energy: -0.129 local terms energy: -74.918109 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.028571 Total energy: -211.889477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.889477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.002794 (E_RNA) where: Base-Base interactions energy: -145.494 where: short stacking energy: -59.284 Base-Backbone interact. energy: -1.277 local terms energy: -65.231561 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -15.275 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.092857 Total energy: -220.515611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.515611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.738728 (E_RNA) where: Base-Base interactions energy: -146.827 where: short stacking energy: -62.448 Base-Backbone interact. energy: -0.120 local terms energy: -74.477877 where: bonds (distance) C4'-P energy: -13.242 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -20.316 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.157143 Total energy: -204.947430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.947430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.317995 (E_RNA) where: Base-Base interactions energy: -138.024 where: short stacking energy: -56.310 Base-Backbone interact. energy: -0.328 local terms energy: -66.965778 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -11.215 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -11.250 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 255 Temperature: 1.221429 Total energy: -174.378943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.378943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.270255 (E_RNA) where: Base-Base interactions energy: -112.362 where: short stacking energy: -47.103 Base-Backbone interact. energy: 0.077 local terms energy: -66.985185 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -11.547 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: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.285714 Total energy: -174.648074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.648074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.108414 (E_RNA) where: Base-Base interactions energy: -116.292 where: short stacking energy: -42.699 Base-Backbone interact. energy: -0.161 local terms energy: -59.913754 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -12.116 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -9.513 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -79.663487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.663487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.291568 (E_RNA) where: Base-Base interactions energy: -39.733 where: short stacking energy: -1.448 Base-Backbone interact. energy: -0.907 local terms energy: -47.333778 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -12.818 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: 6.396 Dist. restrs. and SS energy: 7.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -228.103015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.103015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.104329 (E_RNA) where: Base-Base interactions energy: -151.704 where: short stacking energy: -62.276 Base-Backbone interact. energy: -0.330 local terms energy: -76.069624 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -18.072 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 256 Temperature: 0.964286 Total energy: -218.061197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.061197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.252099 (E_RNA) where: Base-Base interactions energy: -145.383 where: short stacking energy: -57.664 Base-Backbone interact. energy: 0.309 local terms energy: -73.177474 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -16.441 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.028571 Total energy: -228.674271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.674271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.207521 (E_RNA) where: Base-Base interactions energy: -153.500 where: short stacking energy: -64.744 Base-Backbone interact. energy: -0.003 local terms energy: -75.869240 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -12.197 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -16.718 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.092857 Total energy: -215.440516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.440516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.670287 (E_RNA) where: Base-Base interactions energy: -147.875 where: short stacking energy: -58.746 Base-Backbone interact. energy: -1.505 local terms energy: -66.290294 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -15.203 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.157143 Total energy: -192.880863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.880863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.272226 (E_RNA) where: Base-Base interactions energy: -127.203 where: short stacking energy: -44.816 Base-Backbone interact. energy: -0.336 local terms energy: -65.733298 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -9.853 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.221429 Total energy: -175.743524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.743524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.532313 (E_RNA) where: Base-Base interactions energy: -115.295 where: short stacking energy: -42.407 Base-Backbone interact. energy: -1.126 local terms energy: -62.111601 where: bonds (distance) C4'-P energy: -9.952 bonds (distance) P-C4' energy: -11.377 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -14.538 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 256 Temperature: 1.285714 Total energy: -160.158217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.158217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.514135 (E_RNA) where: Base-Base interactions energy: -107.534 where: short stacking energy: -35.692 Base-Backbone interact. energy: -0.251 local terms energy: -54.508488 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -13.183 flat angles C4'-P-C4' energy: -11.494 flat angles P-C4'-P energy: -6.559 tors. eta vs tors. theta energy: -6.821 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -86.237405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.237405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.487256 (E_RNA) where: Base-Base interactions energy: -43.691 where: short stacking energy: -13.657 Base-Backbone interact. energy: -1.043 local terms energy: -47.753085 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -5.157 tors. eta vs tors. theta energy: -2.730 Dist. restrs. and SS energy: 6.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -223.654264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.654264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.069653 (E_RNA) where: Base-Base interactions energy: -145.256 where: short stacking energy: -60.678 Base-Backbone interact. energy: -0.275 local terms energy: -78.607663 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 257 Temperature: 0.964286 Total energy: -233.290702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.290702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.699719 (E_RNA) where: Base-Base interactions energy: -153.526 where: short stacking energy: -73.675 Base-Backbone interact. energy: -0.007 local terms energy: -80.304110 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.028571 Total energy: -207.921634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.921634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.013099 (E_RNA) where: Base-Base interactions energy: -139.390 where: short stacking energy: -56.495 Base-Backbone interact. energy: -0.503 local terms energy: -68.447919 where: bonds (distance) C4'-P energy: -9.398 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -16.862 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.091 (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: 6 ===================================== Write number: 257 Temperature: 1.092857 Total energy: -210.417794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.417794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.086624 (E_RNA) where: Base-Base interactions energy: -138.961 where: short stacking energy: -52.431 Base-Backbone interact. energy: -0.953 local terms energy: -71.172769 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -9.904 tors. eta vs tors. theta energy: -13.871 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.157143 Total energy: -177.051212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.051212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.402697 (E_RNA) where: Base-Base interactions energy: -117.967 where: short stacking energy: -40.139 Base-Backbone interact. energy: 1.347 local terms energy: -60.782353 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.221429 Total energy: -182.612563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.612563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.461638 (E_RNA) where: Base-Base interactions energy: -124.546 where: short stacking energy: -56.317 Base-Backbone interact. energy: -0.100 local terms energy: -63.815389 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -11.820 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -11.772 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: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.285714 Total energy: -178.362656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.362656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.289089 (E_RNA) where: Base-Base interactions energy: -109.014 where: short stacking energy: -43.893 Base-Backbone interact. energy: -0.106 local terms energy: -70.169468 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -15.277 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -9.882 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -69.435876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.435876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.459215 (E_RNA) where: Base-Base interactions energy: -39.055 where: short stacking energy: -21.622 Base-Backbone interact. energy: -0.006 local terms energy: -41.484464 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -16.395 flat angles C4'-P-C4' energy: -6.456 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: 1.020 Dist. restrs. and SS energy: 10.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -229.094987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.094987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.659791 (E_RNA) where: Base-Base interactions energy: -156.153 where: short stacking energy: -74.874 Base-Backbone interact. energy: -0.011 local terms energy: -75.607979 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -16.915 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.964286 Total energy: -218.062295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.062295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.215527 (E_RNA) where: Base-Base interactions energy: -148.961 where: short stacking energy: -68.130 Base-Backbone interact. energy: 1.401 local terms energy: -70.655445 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -13.185 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.028571 Total energy: -217.635031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.635031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.088466 (E_RNA) where: Base-Base interactions energy: -143.330 where: short stacking energy: -61.157 Base-Backbone interact. energy: -0.090 local terms energy: -75.497888 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 258 Temperature: 1.092857 Total energy: -203.181614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.181614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.713706 (E_RNA) where: Base-Base interactions energy: -130.243 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.614 local terms energy: -72.857167 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -13.851 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 258 Temperature: 1.157143 Total energy: -177.529681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.529681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.324045 (E_RNA) where: Base-Base interactions energy: -120.802 where: short stacking energy: -53.459 Base-Backbone interact. energy: -0.376 local terms energy: -61.146058 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -9.424 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 4.794 (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: 258 Temperature: 1.221429 Total energy: -172.560213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.560213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.989967 (E_RNA) where: Base-Base interactions energy: -115.591 where: short stacking energy: -35.740 Base-Backbone interact. energy: -0.504 local terms energy: -56.895192 where: bonds (distance) C4'-P energy: -10.152 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -10.243 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.285714 Total energy: -182.913789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.913789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.125115 (E_RNA) where: Base-Base interactions energy: -120.211 where: short stacking energy: -43.887 Base-Backbone interact. energy: -0.237 local terms energy: -64.164207 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -8.713 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -143.360606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.360606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.544531 (E_RNA) where: Base-Base interactions energy: -94.599 where: short stacking energy: -34.868 Base-Backbone interact. energy: -0.320 local terms energy: -55.626237 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -10.276 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -227.903886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.903886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.105402 (E_RNA) where: Base-Base interactions energy: -153.760 where: short stacking energy: -69.188 Base-Backbone interact. energy: -0.000 local terms energy: -77.400201 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -16.290 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.055 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.964286 Total energy: -222.628841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.628841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.915290 (E_RNA) where: Base-Base interactions energy: -154.985 where: short stacking energy: -68.044 Base-Backbone interact. energy: 0.240 local terms energy: -68.400029 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -13.933 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.028571 Total energy: -214.289893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.289893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.630659 (E_RNA) where: Base-Base interactions energy: -143.141 where: short stacking energy: -58.566 Base-Backbone interact. energy: -0.574 local terms energy: -70.915754 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -14.227 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 259 Temperature: 1.092857 Total energy: -206.963968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.963968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.304215 (E_RNA) where: Base-Base interactions energy: -135.983 where: short stacking energy: -51.919 Base-Backbone interact. energy: -0.620 local terms energy: -71.701187 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.157143 Total energy: -205.056875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.056875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.314829 (E_RNA) where: Base-Base interactions energy: -133.262 where: short stacking energy: -55.600 Base-Backbone interact. energy: -0.177 local terms energy: -71.875241 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -12.775 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.221429 Total energy: -196.155162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.155162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.677269 (E_RNA) where: Base-Base interactions energy: -131.112 where: short stacking energy: -48.992 Base-Backbone interact. energy: -0.617 local terms energy: -64.948045 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -9.851 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 259 Temperature: 1.285714 Total energy: -159.319884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.319884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.355890 (E_RNA) where: Base-Base interactions energy: -104.219 where: short stacking energy: -40.033 Base-Backbone interact. energy: -0.193 local terms energy: -55.943986 where: bonds (distance) C4'-P energy: -11.023 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -113.938050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.938050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.395827 (E_RNA) where: Base-Base interactions energy: -74.245 where: short stacking energy: -24.494 Base-Backbone interact. energy: -0.473 local terms energy: -49.677690 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: 0.531 Dist. restrs. and SS energy: 10.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -234.731202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.731202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.850698 (E_RNA) where: Base-Base interactions energy: -157.315 where: short stacking energy: -68.082 Base-Backbone interact. energy: 0.347 local terms energy: -77.931052 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 260 Temperature: 0.964286 Total energy: -235.965770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.965770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.107546 (E_RNA) where: Base-Base interactions energy: -150.343 where: short stacking energy: -65.687 Base-Backbone interact. energy: -0.017 local terms energy: -88.111321 where: bonds (distance) C4'-P energy: -18.785 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.028571 Total energy: -202.718097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.718097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.992787 (E_RNA) where: Base-Base interactions energy: -136.158 where: short stacking energy: -49.001 Base-Backbone interact. energy: -0.701 local terms energy: -66.133320 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -12.754 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -12.324 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: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.092857 Total energy: -199.341238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.341238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.558367 (E_RNA) where: Base-Base interactions energy: -132.080 where: short stacking energy: -50.642 Base-Backbone interact. energy: 0.138 local terms energy: -68.616914 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -14.671 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: 5, replica: 5 ===================================== Write number: 260 Temperature: 1.157143 Total energy: -186.067644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.067644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.454991 (E_RNA) where: Base-Base interactions energy: -127.126 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.521 local terms energy: -58.807181 where: bonds (distance) C4'-P energy: -11.940 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -6.373 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.221429 Total energy: -181.102478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.102478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.455013 (E_RNA) where: Base-Base interactions energy: -123.400 where: short stacking energy: -49.222 Base-Backbone interact. energy: -0.346 local terms energy: -57.709022 where: bonds (distance) C4'-P energy: -9.160 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -12.729 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 260 Temperature: 1.285714 Total energy: -175.041010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.041010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.566754 (E_RNA) where: Base-Base interactions energy: -114.514 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.503 local terms energy: -60.721102 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: -9.397 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -73.772361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.764981 (E_RNA) where: Base-Base interactions energy: -43.462 where: short stacking energy: -20.103 Base-Backbone interact. energy: 0.504 local terms energy: -44.287287 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -7.251 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -6.417 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 11.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -234.777768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.777768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.949727 (E_RNA) where: Base-Base interactions energy: -153.209 where: short stacking energy: -68.243 Base-Backbone interact. energy: -0.461 local terms energy: -81.301364 where: bonds (distance) C4'-P energy: -15.253 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -16.227 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.964286 Total energy: -218.909743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.909743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.266948 (E_RNA) where: Base-Base interactions energy: -137.455 where: short stacking energy: -56.220 Base-Backbone interact. energy: -1.092 local terms energy: -80.979248 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -13.374 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.028571 Total energy: -232.662323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.662323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.045632 (E_RNA) where: Base-Base interactions energy: -160.690 where: short stacking energy: -73.036 Base-Backbone interact. energy: -0.013 local terms energy: -73.057374 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -6.910 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.092857 Total energy: -206.691860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.691860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.031990 (E_RNA) where: Base-Base interactions energy: -143.070 where: short stacking energy: -56.889 Base-Backbone interact. energy: -0.192 local terms energy: -63.770011 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -8.713 flat angles P-C4'-P energy: -8.327 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.157143 Total energy: -211.534058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.534058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.865990 (E_RNA) where: Base-Base interactions energy: -140.324 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.351 local terms energy: -71.191070 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -13.452 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 261 Temperature: 1.221429 Total energy: -177.214638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.214638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.102035 (E_RNA) where: Base-Base interactions energy: -118.486 where: short stacking energy: -40.854 Base-Backbone interact. energy: -0.155 local terms energy: -61.460766 where: bonds (distance) C4'-P energy: -5.951 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.285714 Total energy: -199.454251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.454251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.667378 (E_RNA) where: Base-Base interactions energy: -128.000 where: short stacking energy: -52.506 Base-Backbone interact. energy: -0.623 local terms energy: -71.044614 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -14.186 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -12.218 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -112.737481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.737481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.941975 (E_RNA) where: Base-Base interactions energy: -84.076 where: short stacking energy: -26.055 Base-Backbone interact. energy: -0.266 local terms energy: -37.599716 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -4.100 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: 1.873 Dist. restrs. and SS energy: 9.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -241.164374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.164374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.305821 (E_RNA) where: Base-Base interactions energy: -156.214 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.308 local terms energy: -84.921210 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.141 (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: 6 ===================================== Write number: 262 Temperature: 0.964286 Total energy: -211.073490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.073490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.491190 (E_RNA) where: Base-Base interactions energy: -143.969 where: short stacking energy: -66.801 Base-Backbone interact. energy: 0.186 local terms energy: -67.708852 where: bonds (distance) C4'-P energy: -14.752 bonds (distance) P-C4' energy: -11.946 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -11.410 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: 2 ===================================== Write number: 262 Temperature: 1.028571 Total energy: -246.017986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.017986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.260833 (E_RNA) where: Base-Base interactions energy: -158.539 where: short stacking energy: -73.284 Base-Backbone interact. energy: -0.002 local terms energy: -88.785055 where: bonds (distance) C4'-P energy: -16.671 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.092857 Total energy: -192.575143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.575143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.165424 (E_RNA) where: Base-Base interactions energy: -124.263 where: short stacking energy: -45.163 Base-Backbone interact. energy: -0.704 local terms energy: -68.198326 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.717 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -9.132 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.157143 Total energy: -205.743190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.743190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.153620 (E_RNA) where: Base-Base interactions energy: -133.958 where: short stacking energy: -54.212 Base-Backbone interact. energy: -0.690 local terms energy: -71.505785 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.221429 Total energy: -181.963975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.963975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.406226 (E_RNA) where: Base-Base interactions energy: -121.843 where: short stacking energy: -49.153 Base-Backbone interact. energy: -0.183 local terms energy: -62.899979 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -9.769 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.285714 Total energy: -194.233259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.233259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.597455 (E_RNA) where: Base-Base interactions energy: -129.982 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.019 local terms energy: -64.596473 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -13.664 flat angles C4'-P-C4' energy: -11.675 flat angles P-C4'-P energy: -6.122 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -121.090747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.090747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.917330 (E_RNA) where: Base-Base interactions energy: -79.792 where: short stacking energy: -23.573 Base-Backbone interact. energy: 2.283 local terms energy: -49.407670 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -10.535 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -0.261 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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -233.254361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.254361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.819573 (E_RNA) where: Base-Base interactions energy: -150.611 where: short stacking energy: -68.482 Base-Backbone interact. energy: -0.578 local terms energy: -82.629919 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -14.927 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: 2 ===================================== Write number: 263 Temperature: 0.964286 Total energy: -234.483492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.483492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.679043 (E_RNA) where: Base-Base interactions energy: -150.137 where: short stacking energy: -63.606 Base-Backbone interact. energy: -0.003 local terms energy: -86.347083 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.028571 Total energy: -213.711487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.711487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.317236 (E_RNA) where: Base-Base interactions energy: -137.951 where: short stacking energy: -57.556 Base-Backbone interact. energy: -0.279 local terms energy: -76.087139 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -14.970 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: 4, replica: 5 ===================================== Write number: 263 Temperature: 1.092857 Total energy: -197.734464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.734464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.839692 (E_RNA) where: Base-Base interactions energy: -129.871 where: short stacking energy: -52.201 Base-Backbone interact. energy: -0.412 local terms energy: -67.557081 where: bonds (distance) C4'-P energy: -8.837 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -15.726 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.157143 Total energy: -204.846707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.846707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.847940 (E_RNA) where: Base-Base interactions energy: -146.113 where: short stacking energy: -62.696 Base-Backbone interact. energy: -0.344 local terms energy: -58.390535 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -13.462 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 263 Temperature: 1.221429 Total energy: -179.706873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.706873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.014491 (E_RNA) where: Base-Base interactions energy: -121.058 where: short stacking energy: -50.618 Base-Backbone interact. energy: -0.039 local terms energy: -62.917573 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -9.324 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 4.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.285714 Total energy: -164.335105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.335105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.876858 (E_RNA) where: Base-Base interactions energy: -123.975 where: short stacking energy: -44.365 Base-Backbone interact. energy: -0.366 local terms energy: -44.449301 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -7.171 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -3.637 tors. eta vs tors. theta energy: -9.867 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.914 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -108.694896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.694896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.651292 (E_RNA) where: Base-Base interactions energy: -72.862 where: short stacking energy: -16.577 Base-Backbone interact. energy: -0.196 local terms energy: -40.826319 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -5.800 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: 4.263 Dist. restrs. and SS energy: 4.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -250.860401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.860401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.936812 (E_RNA) where: Base-Base interactions energy: -165.015 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.015 local terms energy: -86.971782 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.964286 Total energy: -240.136608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.136608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.195705 (E_RNA) where: Base-Base interactions energy: -154.170 where: short stacking energy: -69.038 Base-Backbone interact. energy: -0.343 local terms energy: -85.682074 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -18.694 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 264 Temperature: 1.028571 Total energy: -206.210031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.210031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.300400 (E_RNA) where: Base-Base interactions energy: -138.813 where: short stacking energy: -55.858 Base-Backbone interact. energy: 0.586 local terms energy: -68.072886 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -11.189 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.092857 Total energy: -206.914742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.914742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.540918 (E_RNA) where: Base-Base interactions energy: -132.054 where: short stacking energy: -50.392 Base-Backbone interact. energy: 0.327 local terms energy: -77.561920 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -15.850 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.157143 Total energy: -205.735084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.735084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.962267 (E_RNA) where: Base-Base interactions energy: -139.034 where: short stacking energy: -55.048 Base-Backbone interact. energy: -0.175 local terms energy: -66.753033 where: bonds (distance) C4'-P energy: -16.072 bonds (distance) P-C4' energy: -12.775 flat angles C4'-P-C4' energy: -14.540 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.221429 Total energy: -182.301595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.301595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.705207 (E_RNA) where: Base-Base interactions energy: -121.852 where: short stacking energy: -45.717 Base-Backbone interact. energy: 0.961 local terms energy: -62.814618 where: bonds (distance) C4'-P energy: -15.222 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.907 tors. eta vs tors. theta energy: -7.047 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.285714 Total energy: -171.871946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.871946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.851909 (E_RNA) where: Base-Base interactions energy: -119.577 where: short stacking energy: -43.848 Base-Backbone interact. energy: -0.331 local terms energy: -55.503216 where: bonds (distance) C4'-P energy: -8.766 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -1.547 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.559 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -101.584108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.584108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.214638 (E_RNA) where: Base-Base interactions energy: -64.784 where: short stacking energy: -13.894 Base-Backbone interact. energy: -0.421 local terms energy: -45.010046 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -7.571 flat angles P-C4'-P energy: -5.494 tors. eta vs tors. theta energy: 4.027 Dist. restrs. and SS energy: 8.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -244.457718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.457718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.570893 (E_RNA) where: Base-Base interactions energy: -158.288 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.096 local terms energy: -87.159353 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -16.224 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -20.540 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.964286 Total energy: -213.471340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.471340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.707453 (E_RNA) where: Base-Base interactions energy: -143.563 where: short stacking energy: -54.225 Base-Backbone interact. energy: -0.648 local terms energy: -69.868966 where: bonds (distance) C4'-P energy: -10.492 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 265 Temperature: 1.028571 Total energy: -221.918574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.918574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.193726 (E_RNA) where: Base-Base interactions energy: -140.842 where: short stacking energy: -58.637 Base-Backbone interact. energy: -0.261 local terms energy: -81.090083 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -14.925 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -17.219 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.092857 Total energy: -204.540214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.540214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.914404 (E_RNA) where: Base-Base interactions energy: -137.707 where: short stacking energy: -49.040 Base-Backbone interact. energy: -0.554 local terms energy: -66.795847 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -9.733 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -13.285 Dist. restrs. and SS energy: 0.374 (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: 5 ===================================== Write number: 265 Temperature: 1.157143 Total energy: -189.701264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.701264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.596372 (E_RNA) where: Base-Base interactions energy: -121.350 where: short stacking energy: -54.661 Base-Backbone interact. energy: -0.173 local terms energy: -69.073222 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -11.924 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: 3 ===================================== Write number: 265 Temperature: 1.221429 Total energy: -167.058570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.058570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.629679 (E_RNA) where: Base-Base interactions energy: -110.893 where: short stacking energy: -40.359 Base-Backbone interact. energy: -0.270 local terms energy: -58.832253 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -11.383 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -12.713 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.366 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.285714 Total energy: -189.465977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.465977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.623598 (E_RNA) where: Base-Base interactions energy: -120.486 where: short stacking energy: -51.554 Base-Backbone interact. energy: -0.693 local terms energy: -69.445200 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -6.191 tors. eta vs tors. theta energy: -15.368 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -97.347640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.347640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.498125 (E_RNA) where: Base-Base interactions energy: -55.538 where: short stacking energy: -15.392 Base-Backbone interact. energy: 0.238 local terms energy: -52.197336 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -0.323 Dist. restrs. and SS energy: 10.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -250.415939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.415939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.698420 (E_RNA) where: Base-Base interactions energy: -165.134 where: short stacking energy: -76.034 Base-Backbone interact. energy: -0.139 local terms energy: -87.323301 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -20.665 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.964286 Total energy: -211.971159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.971159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.132855 (E_RNA) where: Base-Base interactions energy: -142.851 where: short stacking energy: -55.761 Base-Backbone interact. energy: -0.610 local terms energy: -68.693081 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -8.193 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.028571 Total energy: -211.130553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.130553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.702009 (E_RNA) where: Base-Base interactions energy: -142.128 where: short stacking energy: -56.966 Base-Backbone interact. energy: -0.276 local terms energy: -69.298761 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -15.068 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: 4, replica: 4 ===================================== Write number: 266 Temperature: 1.092857 Total energy: -213.461291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.461291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.979900 (E_RNA) where: Base-Base interactions energy: -140.187 where: short stacking energy: -53.516 Base-Backbone interact. energy: -0.119 local terms energy: -73.674568 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -15.017 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: 5, replica: 5 ===================================== Write number: 266 Temperature: 1.157143 Total energy: -197.044135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.044135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.535833 (E_RNA) where: Base-Base interactions energy: -129.269 where: short stacking energy: -43.768 Base-Backbone interact. energy: 2.173 local terms energy: -70.438993 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -16.223 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.221429 Total energy: -165.825149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.825149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.963525 (E_RNA) where: Base-Base interactions energy: -111.449 where: short stacking energy: -35.986 Base-Backbone interact. energy: -0.234 local terms energy: -58.244297 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -17.382 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -9.994 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.285714 Total energy: -182.612298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.612298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.365750 (E_RNA) where: Base-Base interactions energy: -115.448 where: short stacking energy: -53.951 Base-Backbone interact. energy: -0.314 local terms energy: -69.604023 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -13.959 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -14.244 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: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -85.355151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.355151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.673597 (E_RNA) where: Base-Base interactions energy: -50.990 where: short stacking energy: -18.762 Base-Backbone interact. energy: -0.571 local terms energy: -44.111994 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: 2.515 Dist. restrs. and SS energy: 10.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -248.945119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.945119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.213064 (E_RNA) where: Base-Base interactions energy: -154.886 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.161 local terms energy: -95.808938 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.964286 Total energy: -214.934593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.934593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.076741 (E_RNA) where: Base-Base interactions energy: -138.992 where: short stacking energy: -54.920 Base-Backbone interact. energy: -0.160 local terms energy: -77.432539 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.028571 Total energy: -216.435297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.435297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.596936 (E_RNA) where: Base-Base interactions energy: -142.825 where: short stacking energy: -53.868 Base-Backbone interact. energy: -0.650 local terms energy: -73.121503 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -8.796 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 267 Temperature: 1.092857 Total energy: -197.182946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.182946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.245215 (E_RNA) where: Base-Base interactions energy: -130.845 where: short stacking energy: -45.274 Base-Backbone interact. energy: -0.095 local terms energy: -66.304938 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -9.903 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.157143 Total energy: -190.021821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.021821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.602481 (E_RNA) where: Base-Base interactions energy: -122.173 where: short stacking energy: -47.750 Base-Backbone interact. energy: -0.271 local terms energy: -70.158885 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -16.989 flat angles C4'-P-C4' energy: -16.226 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 2.581 (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: 8 ===================================== Write number: 267 Temperature: 1.221429 Total energy: -180.708351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.708351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.159835 (E_RNA) where: Base-Base interactions energy: -117.268 where: short stacking energy: -50.988 Base-Backbone interact. energy: -0.924 local terms energy: -63.967465 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -15.084 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -8.015 tors. eta vs tors. theta energy: -12.704 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.285714 Total energy: -171.782887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.782887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.107300 (E_RNA) where: Base-Base interactions energy: -122.159 where: short stacking energy: -47.955 Base-Backbone interact. energy: -0.536 local terms energy: -50.549291 where: bonds (distance) C4'-P energy: -11.765 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -1.851 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -11.709 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -78.661045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.661045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.471484 (E_RNA) where: Base-Base interactions energy: -47.619 where: short stacking energy: -11.739 Base-Backbone interact. energy: 0.228 local terms energy: -39.223152 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -10.178 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -2.314 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 7.810 (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: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -245.458882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.458882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.979437 (E_RNA) where: Base-Base interactions energy: -159.269 where: short stacking energy: -73.648 Base-Backbone interact. energy: -0.097 local terms energy: -87.193292 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -20.555 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.964286 Total energy: -218.567123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.567123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.226834 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -59.662 Base-Backbone interact. energy: -0.555 local terms energy: -76.000532 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -15.564 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.612 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.028571 Total energy: -208.072721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.072721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.499158 (E_RNA) where: Base-Base interactions energy: -137.398 where: short stacking energy: -57.151 Base-Backbone interact. energy: -0.402 local terms energy: -71.095584 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -13.707 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 268 Temperature: 1.092857 Total energy: -201.744471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.744471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.284407 (E_RNA) where: Base-Base interactions energy: -125.703 where: short stacking energy: -45.287 Base-Backbone interact. energy: -0.255 local terms energy: -76.327014 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -14.532 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 268 Temperature: 1.157143 Total energy: -182.238414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.238414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.921501 (E_RNA) where: Base-Base interactions energy: -123.036 where: short stacking energy: -44.489 Base-Backbone interact. energy: -0.339 local terms energy: -59.546925 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -7.193 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: 4 ===================================== Write number: 268 Temperature: 1.221429 Total energy: -192.972627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.972627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.408779 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -53.704 Base-Backbone interact. energy: -0.338 local terms energy: -67.402791 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -12.577 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.285714 Total energy: -175.200268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.200268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.954275 (E_RNA) where: Base-Base interactions energy: -123.623 where: short stacking energy: -48.218 Base-Backbone interact. energy: -0.431 local terms energy: -52.899680 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 1.754 (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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -89.155091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.155091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.850181 (E_RNA) where: Base-Base interactions energy: -58.887 where: short stacking energy: -17.015 Base-Backbone interact. energy: -0.347 local terms energy: -39.616761 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -8.674 flat angles C4'-P-C4' energy: -4.285 flat angles P-C4'-P energy: -8.108 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 9.695 (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: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -243.670523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.670523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.014318 (E_RNA) where: Base-Base interactions energy: -164.763 where: short stacking energy: -73.157 Base-Backbone interact. energy: -0.040 local terms energy: -79.899941 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 269 Temperature: 0.964286 Total energy: -215.476782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.476782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.637145 (E_RNA) where: Base-Base interactions energy: -138.868 where: short stacking energy: -49.343 Base-Backbone interact. energy: -0.648 local terms energy: -77.399477 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -11.756 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: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.028571 Total energy: -210.117834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.117834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.417458 (E_RNA) where: Base-Base interactions energy: -139.447 where: short stacking energy: -52.960 Base-Backbone interact. energy: -0.348 local terms energy: -70.622465 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -14.272 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: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.092857 Total energy: -190.435848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.435848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.982044 (E_RNA) where: Base-Base interactions energy: -121.786 where: short stacking energy: -51.202 Base-Backbone interact. energy: -0.198 local terms energy: -68.997510 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -7.742 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.157143 Total energy: -215.941215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.941215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.628373 (E_RNA) where: Base-Base interactions energy: -142.163 where: short stacking energy: -50.452 Base-Backbone interact. energy: -0.448 local terms energy: -74.017690 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -8.681 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.221429 Total energy: -176.197214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.197214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.824952 (E_RNA) where: Base-Base interactions energy: -116.146 where: short stacking energy: -37.325 Base-Backbone interact. energy: 0.956 local terms energy: -61.634944 where: bonds (distance) C4'-P energy: -11.294 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -9.613 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 269 Temperature: 1.285714 Total energy: -186.915798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.915798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.680858 (E_RNA) where: Base-Base interactions energy: -124.499 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.109 local terms energy: -63.073046 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -16.388 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: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -96.453760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.453760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.456319 (E_RNA) where: Base-Base interactions energy: -46.978 where: short stacking energy: -26.788 Base-Backbone interact. energy: -0.444 local terms energy: -61.033519 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -5.007 Dist. restrs. and SS energy: 12.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -218.681391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.681391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.681391 (E_RNA) where: Base-Base interactions energy: -144.018 where: short stacking energy: -54.456 Base-Backbone interact. energy: 0.958 local terms energy: -75.866208 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -14.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.964286 Total energy: -242.902947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.902947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.909844 (E_RNA) where: Base-Base interactions energy: -160.087 where: short stacking energy: -76.632 Base-Backbone interact. energy: -0.017 local terms energy: -84.506748 where: bonds (distance) C4'-P energy: -13.190 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -23.088 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.028571 Total energy: -196.924534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.924534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.325570 (E_RNA) where: Base-Base interactions energy: -141.538 where: short stacking energy: -62.425 Base-Backbone interact. energy: -0.287 local terms energy: -62.500361 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -11.491 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -14.714 Dist. restrs. and SS energy: 7.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.092857 Total energy: -205.877828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.877828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.307181 (E_RNA) where: Base-Base interactions energy: -126.529 where: short stacking energy: -52.682 Base-Backbone interact. energy: -0.717 local terms energy: -79.061203 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -13.279 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.157143 Total energy: -180.386215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.386215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.043662 (E_RNA) where: Base-Base interactions energy: -107.430 where: short stacking energy: -40.995 Base-Backbone interact. energy: 0.628 local terms energy: -74.241335 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -13.316 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.221429 Total energy: -203.701107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.701107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.980830 (E_RNA) where: Base-Base interactions energy: -137.905 where: short stacking energy: -58.935 Base-Backbone interact. energy: 0.167 local terms energy: -66.242299 where: bonds (distance) C4'-P energy: -14.957 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -14.135 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.285714 Total energy: -189.298087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.298087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.450753 (E_RNA) where: Base-Base interactions energy: -126.955 where: short stacking energy: -48.234 Base-Backbone interact. energy: -0.516 local terms energy: -63.191121 where: bonds (distance) C4'-P energy: -7.598 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -11.520 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -93.464962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.464962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.349145 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -21.746 Base-Backbone interact. energy: 0.855 local terms energy: -49.563849 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -6.406 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 14.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -218.938130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.938130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.160622 (E_RNA) where: Base-Base interactions energy: -138.910 where: short stacking energy: -55.604 Base-Backbone interact. energy: -0.441 local terms energy: -80.711774 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -14.627 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.964286 Total energy: -247.734907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.734907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.967831 (E_RNA) where: Base-Base interactions energy: -162.515 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.140 local terms energy: -86.662283 where: bonds (distance) C4'-P energy: -10.978 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.028571 Total energy: -204.064904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.064904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.563997 (E_RNA) where: Base-Base interactions energy: -138.236 where: short stacking energy: -60.908 Base-Backbone interact. energy: -0.149 local terms energy: -73.318284 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 7.499 (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: 7 ===================================== Write number: 271 Temperature: 1.092857 Total energy: -211.901374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.901374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.022662 (E_RNA) where: Base-Base interactions energy: -135.149 where: short stacking energy: -50.731 Base-Backbone interact. energy: -0.657 local terms energy: -76.215970 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -10.165 tors. eta vs tors. theta energy: -13.935 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 271 Temperature: 1.157143 Total energy: -185.613428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.613428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.471837 (E_RNA) where: Base-Base interactions energy: -129.358 where: short stacking energy: -48.936 Base-Backbone interact. energy: -0.418 local terms energy: -56.695755 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -9.957 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -15.578 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: 4 ===================================== Write number: 271 Temperature: 1.221429 Total energy: -180.826968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.826968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.233577 (E_RNA) where: Base-Base interactions energy: -121.055 where: short stacking energy: -46.303 Base-Backbone interact. energy: -0.387 local terms energy: -61.791055 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -13.311 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -15.245 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.285714 Total energy: -184.854901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.854901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.615243 (E_RNA) where: Base-Base interactions energy: -120.477 where: short stacking energy: -49.346 Base-Backbone interact. energy: -0.377 local terms energy: -65.762140 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -13.089 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -15.659 Dist. restrs. and SS energy: 1.760 (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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -93.140414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.140414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.634929 (E_RNA) where: Base-Base interactions energy: -63.851 where: short stacking energy: -21.177 Base-Backbone interact. energy: -0.613 local terms energy: -39.603432 where: bonds (distance) C4'-P energy: -8.779 bonds (distance) P-C4' energy: -10.196 flat angles C4'-P-C4' energy: -12.477 flat angles P-C4'-P energy: -3.414 tors. eta vs tors. theta energy: -4.738 Dist. restrs. and SS energy: 9.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -243.480171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.480171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.659282 (E_RNA) where: Base-Base interactions energy: -165.369 where: short stacking energy: -74.995 Base-Backbone interact. energy: -0.277 local terms energy: -79.198573 where: bonds (distance) C4'-P energy: -14.063 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -23.355 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.964286 Total energy: -223.889825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.889825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.209645 (E_RNA) where: Base-Base interactions energy: -146.335 where: short stacking energy: -60.516 Base-Backbone interact. energy: -0.174 local terms energy: -77.701029 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -16.880 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -13.128 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: 7 ===================================== Write number: 272 Temperature: 1.028571 Total energy: -217.012017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.012017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.075335 (E_RNA) where: Base-Base interactions energy: -143.078 where: short stacking energy: -57.502 Base-Backbone interact. energy: 0.179 local terms energy: -74.176486 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -14.501 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.092857 Total energy: -194.491962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.491962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.759400 (E_RNA) where: Base-Base interactions energy: -125.982 where: short stacking energy: -59.906 Base-Backbone interact. energy: 0.398 local terms energy: -77.174765 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -17.346 Dist. restrs. and SS energy: 8.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.157143 Total energy: -194.890937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.890937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.340945 (E_RNA) where: Base-Base interactions energy: -134.157 where: short stacking energy: -57.232 Base-Backbone interact. energy: -0.513 local terms energy: -60.670884 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -13.239 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.221429 Total energy: -180.773847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.773847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.091846 (E_RNA) where: Base-Base interactions energy: -108.011 where: short stacking energy: -39.532 Base-Backbone interact. energy: -0.553 local terms energy: -73.528118 where: bonds (distance) C4'-P energy: -15.478 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -13.157 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.285714 Total energy: -194.396799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.396799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.964523 (E_RNA) where: Base-Base interactions energy: -125.633 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.277 local terms energy: -69.053984 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -83.592604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.592604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.880357 (E_RNA) where: Base-Base interactions energy: -51.308 where: short stacking energy: -14.109 Base-Backbone interact. energy: -0.453 local terms energy: -44.118846 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -5.712 tors. eta vs tors. theta energy: -2.425 Dist. restrs. and SS energy: 12.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -245.323931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.323931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.497988 (E_RNA) where: Base-Base interactions energy: -156.955 where: short stacking energy: -73.151 Base-Backbone interact. energy: -0.200 local terms energy: -90.025671 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.964286 Total energy: -209.573629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.573629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.035336 (E_RNA) where: Base-Base interactions energy: -137.493 where: short stacking energy: -51.050 Base-Backbone interact. energy: -0.281 local terms energy: -72.975217 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -10.263 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.028571 Total energy: -189.764571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.764571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.036014 (E_RNA) where: Base-Base interactions energy: -122.349 where: short stacking energy: -46.754 Base-Backbone interact. energy: -0.367 local terms energy: -67.320262 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -13.007 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -11.038 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: 8 ===================================== Write number: 273 Temperature: 1.092857 Total energy: -169.385293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.385293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.243843 (E_RNA) where: Base-Base interactions energy: -113.866 where: short stacking energy: -51.658 Base-Backbone interact. energy: 0.038 local terms energy: -65.416319 where: bonds (distance) C4'-P energy: -12.243 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -12.576 Dist. restrs. and SS energy: 9.859 (S_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: 273 Temperature: 1.157143 Total energy: -190.054954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.054954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.878499 (E_RNA) where: Base-Base interactions energy: -122.342 where: short stacking energy: -53.536 Base-Backbone interact. energy: -0.183 local terms energy: -68.353939 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -13.239 flat angles P-C4'-P energy: -8.567 tors. eta vs tors. theta energy: -12.493 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: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.221429 Total energy: -182.559986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.559986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.618146 (E_RNA) where: Base-Base interactions energy: -123.939 where: short stacking energy: -52.234 Base-Backbone interact. energy: -0.379 local terms energy: -60.333298 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -9.148 flat angles C4'-P-C4' energy: -12.776 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.285714 Total energy: -162.991629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.991629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.532389 (E_RNA) where: Base-Base interactions energy: -105.254 where: short stacking energy: -35.707 Base-Backbone interact. energy: -0.306 local terms energy: -60.972530 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -9.985 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: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -71.731402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.731402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.321070 (E_RNA) where: Base-Base interactions energy: -36.761 where: short stacking energy: -17.550 Base-Backbone interact. energy: -0.887 local terms energy: -45.672592 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -11.218 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: 5.625 Dist. restrs. and SS energy: 11.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -244.359356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.359356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.372289 (E_RNA) where: Base-Base interactions energy: -163.633 where: short stacking energy: -74.222 Base-Backbone interact. energy: -0.087 local terms energy: -83.907455 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.255 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.964286 Total energy: -209.594784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.594784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.900065 (E_RNA) where: Base-Base interactions energy: -137.528 where: short stacking energy: -57.054 Base-Backbone interact. energy: -0.435 local terms energy: -73.962533 where: bonds (distance) C4'-P energy: -15.919 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -15.778 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.025 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.028571 Total energy: -196.361568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.361568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.650997 (E_RNA) where: Base-Base interactions energy: -125.433 where: short stacking energy: -50.565 Base-Backbone interact. energy: -0.524 local terms energy: -71.054103 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -8.150 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 274 Temperature: 1.092857 Total energy: -201.620169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.620169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.069288 (E_RNA) where: Base-Base interactions energy: -133.754 where: short stacking energy: -59.381 Base-Backbone interact. energy: -0.585 local terms energy: -67.730971 where: bonds (distance) C4'-P energy: -17.402 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.157143 Total energy: -190.932718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.932718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.479085 (E_RNA) where: Base-Base interactions energy: -125.948 where: short stacking energy: -44.696 Base-Backbone interact. energy: -0.539 local terms energy: -65.992037 where: bonds (distance) C4'-P energy: -14.613 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -17.306 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -11.710 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.221429 Total energy: -180.858170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.858170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.592448 (E_RNA) where: Base-Base interactions energy: -120.397 where: short stacking energy: -49.844 Base-Backbone interact. energy: -0.142 local terms energy: -62.053457 where: bonds (distance) C4'-P energy: -10.643 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.285714 Total energy: -160.148431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.148431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.991401 (E_RNA) where: Base-Base interactions energy: -96.212 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.332 local terms energy: -66.447744 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 2.843 (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: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -81.192981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.192981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.692425 (E_RNA) where: Base-Base interactions energy: -40.602 where: short stacking energy: -12.915 Base-Backbone interact. energy: -1.098 local terms energy: -45.992435 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -16.342 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 6.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -242.991656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.991656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.111691 (E_RNA) where: Base-Base interactions energy: -160.211 where: short stacking energy: -72.164 Base-Backbone interact. energy: -0.306 local terms energy: -86.048364 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -24.797 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.454 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.964286 Total energy: -207.932301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.932301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.422712 (E_RNA) where: Base-Base interactions energy: -141.752 where: short stacking energy: -54.950 Base-Backbone interact. energy: -0.308 local terms energy: -66.362443 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -9.413 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: 7 ===================================== Write number: 275 Temperature: 1.028571 Total energy: -203.954610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.954610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.492471 (E_RNA) where: Base-Base interactions energy: -133.389 where: short stacking energy: -48.334 Base-Backbone interact. energy: -0.769 local terms energy: -70.334144 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.092857 Total energy: -200.055769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.055769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.377893 (E_RNA) where: Base-Base interactions energy: -140.481 where: short stacking energy: -57.385 Base-Backbone interact. energy: -0.426 local terms energy: -60.628827 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -2.877 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.157143 Total energy: -188.923586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.923586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.093239 (E_RNA) where: Base-Base interactions energy: -126.821 where: short stacking energy: -53.757 Base-Backbone interact. energy: 0.732 local terms energy: -64.004227 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -11.100 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.221429 Total energy: -176.899222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.899222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.461286 (E_RNA) where: Base-Base interactions energy: -109.439 where: short stacking energy: -35.293 Base-Backbone interact. energy: -0.218 local terms energy: -67.804431 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -11.590 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.285714 Total energy: -162.990229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.990229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.470095 (E_RNA) where: Base-Base interactions energy: -110.436 where: short stacking energy: -39.640 Base-Backbone interact. energy: -0.416 local terms energy: -53.617385 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -76.023195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.023195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.684063 (E_RNA) where: Base-Base interactions energy: -37.053 where: short stacking energy: -11.691 Base-Backbone interact. energy: -0.577 local terms energy: -48.053748 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: 2.801 Dist. restrs. and SS energy: 9.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -247.291285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.291285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.337590 (E_RNA) where: Base-Base interactions energy: -159.249 where: short stacking energy: -75.353 Base-Backbone interact. energy: -0.493 local terms energy: -90.086737 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.964286 Total energy: -201.329331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.329331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.840595 (E_RNA) where: Base-Base interactions energy: -138.344 where: short stacking energy: -49.115 Base-Backbone interact. energy: -0.443 local terms energy: -63.475620 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -11.255 Dist. restrs. and SS energy: 0.511 (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: 5 ===================================== Write number: 276 Temperature: 1.028571 Total energy: -200.093227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.093227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.296154 (E_RNA) where: Base-Base interactions energy: -126.458 where: short stacking energy: -42.012 Base-Backbone interact. energy: -1.277 local terms energy: -75.079203 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -14.673 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.092857 Total energy: -207.061227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.061227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.506367 (E_RNA) where: Base-Base interactions energy: -129.395 where: short stacking energy: -51.841 Base-Backbone interact. energy: 2.305 local terms energy: -80.416116 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -9.218 tors. eta vs tors. theta energy: -14.818 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: 3 ===================================== Write number: 276 Temperature: 1.157143 Total energy: -192.559737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.559737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.157003 (E_RNA) where: Base-Base interactions energy: -128.681 where: short stacking energy: -44.439 Base-Backbone interact. energy: -0.874 local terms energy: -63.667454 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -8.323 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.221429 Total energy: -180.823248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.823248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.537555 (E_RNA) where: Base-Base interactions energy: -115.919 where: short stacking energy: -46.842 Base-Backbone interact. energy: 0.963 local terms energy: -67.582307 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -7.792 Dist. restrs. and SS energy: 1.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.285714 Total energy: -170.082310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.082310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.146572 (E_RNA) where: Base-Base interactions energy: -112.605 where: short stacking energy: -42.722 Base-Backbone interact. energy: -0.249 local terms energy: -58.292468 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -6.003 flat angles P-C4'-P energy: -9.832 tors. eta vs tors. theta energy: -9.794 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -102.623017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.623017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.968034 (E_RNA) where: Base-Base interactions energy: -55.098 where: short stacking energy: -24.114 Base-Backbone interact. energy: 0.663 local terms energy: -59.533251 where: bonds (distance) C4'-P energy: -11.293 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 11.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -242.724778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.724778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.791603 (E_RNA) where: Base-Base interactions energy: -158.362 where: short stacking energy: -72.908 Base-Backbone interact. energy: -0.246 local terms energy: -86.395664 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -23.908 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 277 Temperature: 0.964286 Total energy: -206.923685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.923685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.224811 (E_RNA) where: Base-Base interactions energy: -134.833 where: short stacking energy: -56.155 Base-Backbone interact. energy: -0.512 local terms energy: -72.300191 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.028571 Total energy: -208.768615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.768615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.144867 (E_RNA) where: Base-Base interactions energy: -132.339 where: short stacking energy: -47.278 Base-Backbone interact. energy: -0.152 local terms energy: -77.623402 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.092857 Total energy: -194.647387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.647387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.758386 (E_RNA) where: Base-Base interactions energy: -130.444 where: short stacking energy: -50.593 Base-Backbone interact. energy: -1.696 local terms energy: -63.618459 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.157143 Total energy: -204.113396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.113396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.494825 (E_RNA) where: Base-Base interactions energy: -138.228 where: short stacking energy: -53.780 Base-Backbone interact. energy: 0.855 local terms energy: -67.122592 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -11.599 flat angles C4'-P-C4' energy: -15.743 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.221429 Total energy: -174.688780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.688780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.856834 (E_RNA) where: Base-Base interactions energy: -116.211 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.508 local terms energy: -60.137809 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -12.419 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -9.126 Dist. restrs. and SS energy: 2.168 (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: 8 ===================================== Write number: 277 Temperature: 1.285714 Total energy: -148.152165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.152165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.916282 (E_RNA) where: Base-Base interactions energy: -101.297 where: short stacking energy: -28.820 Base-Backbone interact. energy: -0.184 local terms energy: -52.030342 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 4.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -104.984546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.984546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.241208 (E_RNA) where: Base-Base interactions energy: -75.470 where: short stacking energy: -25.852 Base-Backbone interact. energy: 0.236 local terms energy: -37.006699 where: bonds (distance) C4'-P energy: -5.592 bonds (distance) P-C4' energy: -14.262 flat angles C4'-P-C4' energy: -7.908 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 7.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -244.988603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.988603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.163792 (E_RNA) where: Base-Base interactions energy: -165.776 where: short stacking energy: -75.688 Base-Backbone interact. energy: -0.390 local terms energy: -79.665295 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -15.877 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.964286 Total energy: -193.571981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.571981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.993025 (E_RNA) where: Base-Base interactions energy: -127.092 where: short stacking energy: -44.850 Base-Backbone interact. energy: -0.356 local terms energy: -67.649677 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -7.371 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.028571 Total energy: -195.410868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.410868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.571796 (E_RNA) where: Base-Base interactions energy: -133.177 where: short stacking energy: -53.757 Base-Backbone interact. energy: -0.714 local terms energy: -61.681648 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -10.110 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 278 Temperature: 1.092857 Total energy: -208.494710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.494710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.864176 (E_RNA) where: Base-Base interactions energy: -143.542 where: short stacking energy: -58.953 Base-Backbone interact. energy: -0.309 local terms energy: -65.012906 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -9.955 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -7.224 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.157143 Total energy: -176.617754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.617754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.269115 (E_RNA) where: Base-Base interactions energy: -121.025 where: short stacking energy: -44.124 Base-Backbone interact. energy: -0.610 local terms energy: -57.634095 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 2.651 (S_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: 278 Temperature: 1.221429 Total energy: -187.389831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.389831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.935568 (E_RNA) where: Base-Base interactions energy: -128.202 where: short stacking energy: -46.837 Base-Backbone interact. energy: -0.220 local terms energy: -59.513626 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -10.935 flat angles P-C4'-P energy: -7.211 tors. eta vs tors. theta energy: -11.955 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: 7, replica: 1 ===================================== Write number: 278 Temperature: 1.285714 Total energy: -131.556733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.556733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.360659 (E_RNA) where: Base-Base interactions energy: -78.638 where: short stacking energy: -37.200 Base-Backbone interact. energy: -0.185 local terms energy: -55.538030 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -17.586 flat angles C4'-P-C4' energy: -8.146 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: -5.346 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -118.245601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.245601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.125975 (E_RNA) where: Base-Base interactions energy: -66.041 where: short stacking energy: -20.492 Base-Backbone interact. energy: -0.177 local terms energy: -55.907697 where: bonds (distance) C4'-P energy: -14.053 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -11.885 flat angles P-C4'-P energy: -10.282 tors. eta vs tors. theta energy: -3.653 Dist. restrs. and SS energy: 3.880 (S_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: 279 Temperature: 0.900000 Total energy: -236.166166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.166166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.200587 (E_RNA) where: Base-Base interactions energy: -158.578 where: short stacking energy: -73.231 Base-Backbone interact. energy: -0.302 local terms energy: -79.022355 where: bonds (distance) C4'-P energy: -16.245 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -19.282 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.701 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.964286 Total energy: -196.350944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.350944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.940859 (E_RNA) where: Base-Base interactions energy: -130.199 where: short stacking energy: -48.323 Base-Backbone interact. energy: 0.361 local terms energy: -67.102968 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -12.974 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -9.744 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.028571 Total energy: -201.239627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.239627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.661711 (E_RNA) where: Base-Base interactions energy: -142.133 where: short stacking energy: -48.121 Base-Backbone interact. energy: -1.410 local terms energy: -58.347245 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.092857 Total energy: -208.723250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.723250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.140375 (E_RNA) where: Base-Base interactions energy: -139.268 where: short stacking energy: -59.461 Base-Backbone interact. energy: -0.257 local terms energy: -69.614974 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -6.622 tors. eta vs tors. theta energy: -14.855 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.157143 Total energy: -186.305222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.305222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.323762 (E_RNA) where: Base-Base interactions energy: -123.278 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.597 local terms energy: -63.449084 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -11.728 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -11.439 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: 6, replica: 7 ===================================== Write number: 279 Temperature: 1.221429 Total energy: -189.526854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.526854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.966646 (E_RNA) where: Base-Base interactions energy: -136.024 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.820 local terms energy: -54.451627 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -12.049 flat angles P-C4'-P energy: -3.385 tors. eta vs tors. theta energy: -12.266 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 279 Temperature: 1.285714 Total energy: -152.332179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.332179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.920297 (E_RNA) where: Base-Base interactions energy: -104.010 where: short stacking energy: -33.128 Base-Backbone interact. energy: -0.396 local terms energy: -53.513616 where: bonds (distance) C4'-P energy: -13.252 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -6.317 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: -9.386 Dist. restrs. and SS energy: 5.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -150.843503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.843503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.611892 (E_RNA) where: Base-Base interactions energy: -93.108 where: short stacking energy: -36.369 Base-Backbone interact. energy: -0.123 local terms energy: -61.381163 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -8.754 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 3.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -238.780723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.780723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.082930 (E_RNA) where: Base-Base interactions energy: -152.398 where: short stacking energy: -68.892 Base-Backbone interact. energy: -0.187 local terms energy: -86.678019 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -19.176 flat angles P-C4'-P energy: -14.704 tors. eta vs tors. theta energy: -19.870 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.964286 Total energy: -201.589781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.589781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.359783 (E_RNA) where: Base-Base interactions energy: -135.921 where: short stacking energy: -56.461 Base-Backbone interact. energy: 0.584 local terms energy: -67.023019 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: -11.451 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.028571 Total energy: -217.757187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.757187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.813006 (E_RNA) where: Base-Base interactions energy: -140.700 where: short stacking energy: -54.889 Base-Backbone interact. energy: -0.238 local terms energy: -76.875473 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -17.082 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 280 Temperature: 1.092857 Total energy: -191.960433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.960433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.659745 (E_RNA) where: Base-Base interactions energy: -134.156 where: short stacking energy: -49.306 Base-Backbone interact. energy: -0.676 local terms energy: -58.998156 where: bonds (distance) C4'-P energy: -5.277 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.157143 Total energy: -184.968688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.968688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.318646 (E_RNA) where: Base-Base interactions energy: -119.334 where: short stacking energy: -52.891 Base-Backbone interact. energy: -0.830 local terms energy: -66.154878 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -11.674 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -13.121 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.221429 Total energy: -178.700803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.700803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.470132 (E_RNA) where: Base-Base interactions energy: -117.193 where: short stacking energy: -45.678 Base-Backbone interact. energy: 0.730 local terms energy: -65.952500 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -12.175 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.285714 Total energy: -149.784639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.784639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.169526 (E_RNA) where: Base-Base interactions energy: -90.701 where: short stacking energy: -40.540 Base-Backbone interact. energy: 1.736 local terms energy: -64.204680 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -12.460 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: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -149.190964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.190964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.853813 (E_RNA) where: Base-Base interactions energy: -98.806 where: short stacking energy: -40.740 Base-Backbone interact. energy: -0.376 local terms energy: -53.420710 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -231.614486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.614486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.787260 (E_RNA) where: Base-Base interactions energy: -153.531 where: short stacking energy: -63.489 Base-Backbone interact. energy: -0.114 local terms energy: -78.867403 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -7.508 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 0.173 (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: 281 Temperature: 0.964286 Total energy: -225.703902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.703902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.322864 (E_RNA) where: Base-Base interactions energy: -149.508 where: short stacking energy: -62.746 Base-Backbone interact. energy: -0.191 local terms energy: -76.623219 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -13.510 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.028571 Total energy: -199.589203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.589203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.712485 (E_RNA) where: Base-Base interactions energy: -132.258 where: short stacking energy: -48.854 Base-Backbone interact. energy: -0.855 local terms energy: -66.598684 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -7.588 tors. eta vs tors. theta energy: -10.366 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: 4 ===================================== Write number: 281 Temperature: 1.092857 Total energy: -197.791627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.791627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.116513 (E_RNA) where: Base-Base interactions energy: -130.829 where: short stacking energy: -53.957 Base-Backbone interact. energy: -0.093 local terms energy: -67.194834 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -12.944 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.157143 Total energy: -176.198120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.198120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.999200 (E_RNA) where: Base-Base interactions energy: -117.803 where: short stacking energy: -44.851 Base-Backbone interact. energy: -0.776 local terms energy: -62.124624 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -6.931 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 3.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 281 Temperature: 1.221429 Total energy: -166.027476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.027476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.569776 (E_RNA) where: Base-Base interactions energy: -111.473 where: short stacking energy: -39.306 Base-Backbone interact. energy: -0.325 local terms energy: -57.083379 where: bonds (distance) C4'-P energy: -9.501 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -12.413 flat angles P-C4'-P energy: -9.497 tors. eta vs tors. theta energy: -8.385 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.285714 Total energy: -175.384677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.384677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.348503 (E_RNA) where: Base-Base interactions energy: -121.405 where: short stacking energy: -45.869 Base-Backbone interact. energy: -0.421 local terms energy: -54.523040 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -13.066 flat angles C4'-P-C4' energy: -14.284 flat angles P-C4'-P energy: -5.049 tors. eta vs tors. theta energy: -8.459 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: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -168.152130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.152130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.241846 (E_RNA) where: Base-Base interactions energy: -119.055 where: short stacking energy: -43.586 Base-Backbone interact. energy: -0.192 local terms energy: -51.035163 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -6.038 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -10.311 tors. eta vs tors. theta energy: -8.469 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -223.789838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.789838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.047067 (E_RNA) where: Base-Base interactions energy: -142.013 where: short stacking energy: -56.439 Base-Backbone interact. energy: -0.343 local terms energy: -82.256656 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 0.257 (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: 2 ===================================== Write number: 282 Temperature: 0.964286 Total energy: -228.026527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.026527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.153295 (E_RNA) where: Base-Base interactions energy: -148.036 where: short stacking energy: -66.264 Base-Backbone interact. energy: -0.066 local terms energy: -83.986299 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -17.293 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.935 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.028571 Total energy: -203.646018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.646018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.400020 (E_RNA) where: Base-Base interactions energy: -131.210 where: short stacking energy: -45.503 Base-Backbone interact. energy: -0.723 local terms energy: -72.467622 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -10.653 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: 3 ===================================== Write number: 282 Temperature: 1.092857 Total energy: -193.110142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.110142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.612882 (E_RNA) where: Base-Base interactions energy: -134.624 where: short stacking energy: -49.293 Base-Backbone interact. energy: -1.016 local terms energy: -60.921460 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -7.898 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.948 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 282 Temperature: 1.157143 Total energy: -206.392092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.392092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.605625 (E_RNA) where: Base-Base interactions energy: -134.609 where: short stacking energy: -52.263 Base-Backbone interact. energy: 0.092 local terms energy: -72.088189 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -15.402 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 282 Temperature: 1.221429 Total energy: -159.607428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.607428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.853930 (E_RNA) where: Base-Base interactions energy: -105.395 where: short stacking energy: -35.715 Base-Backbone interact. energy: -0.259 local terms energy: -57.168824 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -12.079 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -8.718 Dist. restrs. and SS energy: 2.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 282 Temperature: 1.285714 Total energy: -180.990804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.990804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.670045 (E_RNA) where: Base-Base interactions energy: -130.667 where: short stacking energy: -50.144 Base-Backbone interact. energy: -0.256 local terms energy: -51.227416 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -11.776 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -1.884 tors. eta vs tors. theta energy: -13.607 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -163.425352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.425352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.293346 (E_RNA) where: Base-Base interactions energy: -109.668 where: short stacking energy: -39.937 Base-Backbone interact. energy: 1.351 local terms energy: -56.353374 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -12.348 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -6.712 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -223.362999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.362999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.581898 (E_RNA) where: Base-Base interactions energy: -140.257 where: short stacking energy: -55.807 Base-Backbone interact. energy: -0.276 local terms energy: -83.048975 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -14.804 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: 2 ===================================== Write number: 283 Temperature: 0.964286 Total energy: -237.424411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.424411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.681108 (E_RNA) where: Base-Base interactions energy: -153.580 where: short stacking energy: -70.683 Base-Backbone interact. energy: -0.113 local terms energy: -85.408626 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -21.526 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.028571 Total energy: -197.495005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.495005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.689904 (E_RNA) where: Base-Base interactions energy: -133.696 where: short stacking energy: -50.777 Base-Backbone interact. energy: -0.245 local terms energy: -63.749524 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -11.586 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -10.815 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.092857 Total energy: -202.225007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.225007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.534812 (E_RNA) where: Base-Base interactions energy: -131.231 where: short stacking energy: -54.822 Base-Backbone interact. energy: -0.272 local terms energy: -71.032344 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.369 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.157143 Total energy: -191.228211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.228211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.686541 (E_RNA) where: Base-Base interactions energy: -134.207 where: short stacking energy: -55.832 Base-Backbone interact. energy: -0.497 local terms energy: -58.421871 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.221429 Total energy: -169.989489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.989489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.836906 (E_RNA) where: Base-Base interactions energy: -107.143 where: short stacking energy: -38.702 Base-Backbone interact. energy: -0.236 local terms energy: -65.414867 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.471 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -10.246 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.285714 Total energy: -181.313177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.313177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.070504 (E_RNA) where: Base-Base interactions energy: -120.494 where: short stacking energy: -45.605 Base-Backbone interact. energy: -0.331 local terms energy: -61.245151 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -4.536 tors. eta vs tors. theta energy: -10.722 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -157.054745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.054745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.514220 (E_RNA) where: Base-Base interactions energy: -106.993 where: short stacking energy: -43.741 Base-Backbone interact. energy: -0.241 local terms energy: -51.546274 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -8.594 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -245.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.792966 (E_RNA) where: Base-Base interactions energy: -160.537 where: short stacking energy: -72.157 Base-Backbone interact. energy: -0.329 local terms energy: -86.979455 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -21.330 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.053 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.964286 Total energy: -220.770246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.770246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.806724 (E_RNA) where: Base-Base interactions energy: -146.004 where: short stacking energy: -58.943 Base-Backbone interact. energy: 0.022 local terms energy: -74.824174 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -14.937 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.028571 Total energy: -208.457010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.457010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.200908 (E_RNA) where: Base-Base interactions energy: -147.109 where: short stacking energy: -62.567 Base-Backbone interact. energy: -0.461 local terms energy: -61.630861 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -7.952 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -16.521 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.092857 Total energy: -190.105657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.105657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.176316 (E_RNA) where: Base-Base interactions energy: -123.860 where: short stacking energy: -55.032 Base-Backbone interact. energy: 0.313 local terms energy: -67.629120 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -16.864 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.157143 Total energy: -186.437825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.437825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.449861 (E_RNA) where: Base-Base interactions energy: -122.652 where: short stacking energy: -41.309 Base-Backbone interact. energy: -0.364 local terms energy: -63.434189 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -5.186 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.221429 Total energy: -178.877982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.877982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.255383 (E_RNA) where: Base-Base interactions energy: -118.610 where: short stacking energy: -48.561 Base-Backbone interact. energy: -0.423 local terms energy: -64.895018 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -12.430 Dist. restrs. and SS energy: 2.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.673 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.285714 Total energy: -166.748004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.748004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.054752 (E_RNA) where: Base-Base interactions energy: -109.670 where: short stacking energy: -36.795 Base-Backbone interact. energy: -0.143 local terms energy: -58.241010 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -12.616 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -195.739717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.739717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.284317 (E_RNA) where: Base-Base interactions energy: -128.156 where: short stacking energy: -53.099 Base-Backbone interact. energy: -0.219 local terms energy: -67.909906 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -250.019029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.019029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.097162 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -73.457 Base-Backbone interact. energy: -0.197 local terms energy: -82.696038 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.964286 Total energy: -217.105219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.105219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.423797 (E_RNA) where: Base-Base interactions energy: -139.396 where: short stacking energy: -56.383 Base-Backbone interact. energy: -0.650 local terms energy: -77.377761 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -16.528 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.028571 Total energy: -209.792470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.792470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.025136 (E_RNA) where: Base-Base interactions energy: -141.142 where: short stacking energy: -60.805 Base-Backbone interact. energy: 0.067 local terms energy: -68.950549 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -15.472 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -13.722 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.092857 Total energy: -188.039819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.039819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.145052 (E_RNA) where: Base-Base interactions energy: -129.962 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.319 local terms energy: -57.922395 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -10.022 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -9.796 tors. eta vs tors. theta energy: -11.479 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 285 Temperature: 1.157143 Total energy: -180.290600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.290600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.211772 (E_RNA) where: Base-Base interactions energy: -122.951 where: short stacking energy: -46.482 Base-Backbone interact. energy: -0.543 local terms energy: -57.717756 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -12.826 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -8.785 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.221429 Total energy: -175.520305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.520305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.975036 (E_RNA) where: Base-Base interactions energy: -115.170 where: short stacking energy: -45.307 Base-Backbone interact. energy: 0.343 local terms energy: -61.816614 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -11.375 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -10.640 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.285714 Total energy: -162.450905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.450905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.991145 (E_RNA) where: Base-Base interactions energy: -101.755 where: short stacking energy: -35.294 Base-Backbone interact. energy: -0.269 local terms energy: -62.333266 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -172.409200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.409200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.233459 (E_RNA) where: Base-Base interactions energy: -110.145 where: short stacking energy: -39.596 Base-Backbone interact. energy: -0.585 local terms energy: -63.504171 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -9.878 flat angles P-C4'-P energy: -9.115 tors. eta vs tors. theta energy: -10.547 Dist. restrs. and SS energy: 1.824 (S_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: 286 Temperature: 0.900000 Total energy: -247.949898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.949898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.090269 (E_RNA) where: Base-Base interactions energy: -166.646 where: short stacking energy: -76.927 Base-Backbone interact. energy: -0.266 local terms energy: -83.248968 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.070 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.964286 Total energy: -213.843029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.843029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.120203 (E_RNA) where: Base-Base interactions energy: -139.057 where: short stacking energy: -55.285 Base-Backbone interact. energy: 1.028 local terms energy: -76.244981 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -14.472 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.028571 Total energy: -197.215492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.215492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.474381 (E_RNA) where: Base-Base interactions energy: -129.925 where: short stacking energy: -50.484 Base-Backbone interact. energy: -0.409 local terms energy: -67.139965 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -9.428 tors. eta vs tors. theta energy: -8.887 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.092857 Total energy: -185.725633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.725633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.753590 (E_RNA) where: Base-Base interactions energy: -117.065 where: short stacking energy: -40.834 Base-Backbone interact. energy: -0.044 local terms energy: -70.030590 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.157143 Total energy: -181.340954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.340954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.925360 (E_RNA) where: Base-Base interactions energy: -123.877 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.761 local terms energy: -57.287010 where: bonds (distance) C4'-P energy: -13.782 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -9.789 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.221429 Total energy: -175.018479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.018479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.806604 (E_RNA) where: Base-Base interactions energy: -113.107 where: short stacking energy: -44.074 Base-Backbone interact. energy: -0.130 local terms energy: -62.569242 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -10.289 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 286 Temperature: 1.285714 Total energy: -176.740664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.740664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.364271 (E_RNA) where: Base-Base interactions energy: -129.349 where: short stacking energy: -48.435 Base-Backbone interact. energy: 0.068 local terms energy: -48.083359 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -6.196 flat angles P-C4'-P energy: -3.313 tors. eta vs tors. theta energy: -9.147 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -167.311556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.311556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.417883 (E_RNA) where: Base-Base interactions energy: -109.001 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.243 local terms energy: -61.499376 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -10.486 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -240.545211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.545211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.712029 (E_RNA) where: Base-Base interactions energy: -156.684 where: short stacking energy: -69.348 Base-Backbone interact. energy: 0.155 local terms energy: -85.733741 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.551 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 287 Temperature: 0.964286 Total energy: -211.494047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.494047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.014495 (E_RNA) where: Base-Base interactions energy: -140.049 where: short stacking energy: -57.887 Base-Backbone interact. energy: -1.341 local terms energy: -70.623805 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 287 Temperature: 1.028571 Total energy: -203.734237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.734237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.993678 (E_RNA) where: Base-Base interactions energy: -132.501 where: short stacking energy: -49.994 Base-Backbone interact. energy: -0.631 local terms energy: -70.860965 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -12.958 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 287 Temperature: 1.092857 Total energy: -192.866977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.866977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.415569 (E_RNA) where: Base-Base interactions energy: -126.285 where: short stacking energy: -47.497 Base-Backbone interact. energy: 1.827 local terms energy: -69.690521 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.157143 Total energy: -182.219441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.219441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.377230 (E_RNA) where: Base-Base interactions energy: -117.380 where: short stacking energy: -42.781 Base-Backbone interact. energy: -0.228 local terms energy: -64.769081 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -11.624 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.221429 Total energy: -167.196832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.196832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.795644 (E_RNA) where: Base-Base interactions energy: -114.899 where: short stacking energy: -42.942 Base-Backbone interact. energy: 0.251 local terms energy: -55.147754 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.285714 Total energy: -160.192281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.192281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.861969 (E_RNA) where: Base-Base interactions energy: -105.069 where: short stacking energy: -37.136 Base-Backbone interact. energy: -0.382 local terms energy: -56.410440 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -153.650257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.650257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.646049 (E_RNA) where: Base-Base interactions energy: -107.176 where: short stacking energy: -42.336 Base-Backbone interact. energy: -0.557 local terms energy: -49.180352 where: bonds (distance) C4'-P energy: -7.972 bonds (distance) P-C4' energy: -11.217 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -247.407629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.407629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.595887 (E_RNA) where: Base-Base interactions energy: -162.902 where: short stacking energy: -74.413 Base-Backbone interact. energy: -0.257 local terms energy: -84.437677 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -17.585 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 288 Temperature: 0.964286 Total energy: -205.452609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.452609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.113463 (E_RNA) where: Base-Base interactions energy: -135.864 where: short stacking energy: -49.460 Base-Backbone interact. energy: -0.782 local terms energy: -69.467468 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -9.879 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: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.028571 Total energy: -217.777894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.777894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.098688 (E_RNA) where: Base-Base interactions energy: -140.948 where: short stacking energy: -60.883 Base-Backbone interact. energy: -0.488 local terms energy: -76.663070 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -13.453 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -13.528 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.092857 Total energy: -205.440900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.440900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.999157 (E_RNA) where: Base-Base interactions energy: -136.528 where: short stacking energy: -54.966 Base-Backbone interact. energy: 0.581 local terms energy: -70.247930 where: bonds (distance) C4'-P energy: -12.699 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -14.143 Dist. restrs. and SS energy: 0.558 (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: 5 ===================================== Write number: 288 Temperature: 1.157143 Total energy: -193.787354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.787354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.004479 (E_RNA) where: Base-Base interactions energy: -127.640 where: short stacking energy: -45.586 Base-Backbone interact. energy: -0.350 local terms energy: -66.365678 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -11.341 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.221429 Total energy: -165.982999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.982999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.361325 (E_RNA) where: Base-Base interactions energy: -106.492 where: short stacking energy: -35.535 Base-Backbone interact. energy: 1.168 local terms energy: -61.037593 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -9.636 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -9.380 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.285714 Total energy: -178.649262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.649262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.505289 (E_RNA) where: Base-Base interactions energy: -119.320 where: short stacking energy: -40.490 Base-Backbone interact. energy: -0.326 local terms energy: -63.859175 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -9.959 Dist. restrs. and SS energy: 4.856 (S_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: 288 Temperature: 1.350000 Total energy: -136.389706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.389706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.052511 (E_RNA) where: Base-Base interactions energy: -89.852 where: short stacking energy: -29.944 Base-Backbone interact. energy: -0.965 local terms energy: -51.083775 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.848 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -245.190290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.190290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.312368 (E_RNA) where: Base-Base interactions energy: -163.609 where: short stacking energy: -73.962 Base-Backbone interact. energy: -0.302 local terms energy: -84.842069 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.441 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.964286 Total energy: -216.671178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.671178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.904871 (E_RNA) where: Base-Base interactions energy: -141.803 where: short stacking energy: -54.759 Base-Backbone interact. energy: -0.579 local terms energy: -74.774801 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -14.026 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.028571 Total energy: -212.031083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.031083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.079780 (E_RNA) where: Base-Base interactions energy: -151.905 where: short stacking energy: -58.803 Base-Backbone interact. energy: -1.017 local terms energy: -60.312278 where: bonds (distance) C4'-P energy: -9.770 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -12.785 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.092857 Total energy: -197.496736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.496736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.167555 (E_RNA) where: Base-Base interactions energy: -123.977 where: short stacking energy: -47.993 Base-Backbone interact. energy: -0.383 local terms energy: -76.466384 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -14.265 Dist. restrs. and SS energy: 2.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 289 Temperature: 1.157143 Total energy: -190.096585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.096585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.302442 (E_RNA) where: Base-Base interactions energy: -127.515 where: short stacking energy: -42.197 Base-Backbone interact. energy: -0.483 local terms energy: -63.296080 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -13.134 tors. eta vs tors. theta energy: -14.182 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.221429 Total energy: -169.004619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.004619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.503553 (E_RNA) where: Base-Base interactions energy: -111.166 where: short stacking energy: -38.690 Base-Backbone interact. energy: -0.350 local terms energy: -61.987544 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -17.068 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -7.101 Dist. restrs. and SS energy: 4.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 289 Temperature: 1.285714 Total energy: -175.093004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.093004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.135685 (E_RNA) where: Base-Base interactions energy: -114.690 where: short stacking energy: -34.512 Base-Backbone interact. energy: -0.103 local terms energy: -61.342398 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -2.277 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -160.450496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.450496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.678571 (E_RNA) where: Base-Base interactions energy: -112.893 where: short stacking energy: -34.165 Base-Backbone interact. energy: -0.548 local terms energy: -47.592760 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -6.540 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -9.189 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -219.584801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.584801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.031664 (E_RNA) where: Base-Base interactions energy: -144.062 where: short stacking energy: -58.716 Base-Backbone interact. energy: -0.015 local terms energy: -75.954807 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -13.220 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 290 Temperature: 0.964286 Total energy: -238.236929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.236929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.532178 (E_RNA) where: Base-Base interactions energy: -151.534 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.273 local terms energy: -87.414743 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -23.731 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 290 Temperature: 1.028571 Total energy: -198.867370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.867370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.361238 (E_RNA) where: Base-Base interactions energy: -133.560 where: short stacking energy: -46.710 Base-Backbone interact. energy: -0.494 local terms energy: -66.597373 where: bonds (distance) C4'-P energy: -14.257 bonds (distance) P-C4' energy: -12.710 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -10.177 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.092857 Total energy: -199.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.868777 (E_RNA) where: Base-Base interactions energy: -130.922 where: short stacking energy: -47.552 Base-Backbone interact. energy: -1.163 local terms energy: -67.784576 where: bonds (distance) C4'-P energy: -12.411 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.157143 Total energy: -190.638570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.638570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.836207 (E_RNA) where: Base-Base interactions energy: -118.276 where: short stacking energy: -42.036 Base-Backbone interact. energy: -0.122 local terms energy: -76.438335 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -12.956 Dist. restrs. and SS energy: 4.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.221429 Total energy: -165.908346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.908346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.718154 (E_RNA) where: Base-Base interactions energy: -107.067 where: short stacking energy: -39.398 Base-Backbone interact. energy: -0.307 local terms energy: -63.343571 where: bonds (distance) C4'-P energy: -9.084 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -13.368 Dist. restrs. and SS energy: 4.810 (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: 1 ===================================== Write number: 290 Temperature: 1.285714 Total energy: -190.100175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.100175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.470595 (E_RNA) where: Base-Base interactions energy: -127.466 where: short stacking energy: -45.214 Base-Backbone interact. energy: -0.652 local terms energy: -62.352912 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -12.416 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -8.281 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -155.503178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.503178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.588441 (E_RNA) where: Base-Base interactions energy: -107.912 where: short stacking energy: -46.475 Base-Backbone interact. energy: -0.299 local terms energy: -50.377562 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -8.686 flat angles P-C4'-P energy: -5.451 tors. eta vs tors. theta energy: -9.280 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: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -224.003934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.003934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.059604 (E_RNA) where: Base-Base interactions energy: -144.729 where: short stacking energy: -54.907 Base-Backbone interact. energy: 0.248 local terms energy: -79.578630 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.964286 Total energy: -233.263116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.263116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.616310 (E_RNA) where: Base-Base interactions energy: -156.706 where: short stacking energy: -73.995 Base-Backbone interact. energy: -0.271 local terms energy: -77.482670 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -17.477 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -23.141 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 291 Temperature: 1.028571 Total energy: -197.913514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.913514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.160032 (E_RNA) where: Base-Base interactions energy: -131.068 where: short stacking energy: -50.881 Base-Backbone interact. energy: -0.541 local terms energy: -66.761481 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 291 Temperature: 1.092857 Total energy: -185.989234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.989234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.771298 (E_RNA) where: Base-Base interactions energy: -129.173 where: short stacking energy: -48.068 Base-Backbone interact. energy: -0.092 local terms energy: -58.003757 where: bonds (distance) C4'-P energy: -7.345 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 291 Temperature: 1.157143 Total energy: -190.047012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.047012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.622081 (E_RNA) where: Base-Base interactions energy: -124.275 where: short stacking energy: -44.910 Base-Backbone interact. energy: 0.389 local terms energy: -66.736249 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.847 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -8.045 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 291 Temperature: 1.221429 Total energy: -188.439110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.439110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.623830 (E_RNA) where: Base-Base interactions energy: -131.082 where: short stacking energy: -46.103 Base-Backbone interact. energy: -0.416 local terms energy: -57.125755 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -10.853 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.285714 Total energy: -173.255449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.255449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.488698 (E_RNA) where: Base-Base interactions energy: -112.310 where: short stacking energy: -40.915 Base-Backbone interact. energy: -0.310 local terms energy: -60.869334 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -6.210 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -164.999538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.999538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.452245 (E_RNA) where: Base-Base interactions energy: -115.151 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.112 local terms energy: -52.189150 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -10.677 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -10.536 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -221.751576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.751576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.951523 (E_RNA) where: Base-Base interactions energy: -140.388 where: short stacking energy: -54.345 Base-Backbone interact. energy: -0.235 local terms energy: -81.328925 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -15.703 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: 2 ===================================== Write number: 292 Temperature: 0.964286 Total energy: -232.395953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.395953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.789801 (E_RNA) where: Base-Base interactions energy: -154.678 where: short stacking energy: -69.240 Base-Backbone interact. energy: -0.234 local terms energy: -78.073074 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 292 Temperature: 1.028571 Total energy: -203.121004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.121004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.004981 (E_RNA) where: Base-Base interactions energy: -132.239 where: short stacking energy: -55.297 Base-Backbone interact. energy: 0.268 local terms energy: -72.612595 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -12.071 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.092857 Total energy: -198.428947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.428947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.884958 (E_RNA) where: Base-Base interactions energy: -122.595 where: short stacking energy: -46.515 Base-Backbone interact. energy: -0.787 local terms energy: -75.891126 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 292 Temperature: 1.157143 Total energy: -177.294711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.294711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.690631 (E_RNA) where: Base-Base interactions energy: -123.267 where: short stacking energy: -43.603 Base-Backbone interact. energy: -0.382 local terms energy: -55.465166 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -6.944 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.221429 Total energy: -198.160612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.160612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.813327 (E_RNA) where: Base-Base interactions energy: -127.870 where: short stacking energy: -53.294 Base-Backbone interact. energy: 0.301 local terms energy: -71.668452 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -10.631 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.285714 Total energy: -178.307971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.307971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.118074 (E_RNA) where: Base-Base interactions energy: -118.484 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.152 local terms energy: -60.867530 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -10.771 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -9.392 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -170.937104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.937104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.316858 (E_RNA) where: Base-Base interactions energy: -106.049 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.535 local terms energy: -64.732432 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -8.083 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -222.926605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.926605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.251206 (E_RNA) where: Base-Base interactions energy: -144.190 where: short stacking energy: -54.577 Base-Backbone interact. energy: -0.750 local terms energy: -78.310771 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -13.242 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: 2 ===================================== Write number: 293 Temperature: 0.964286 Total energy: -242.053855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.053855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.263345 (E_RNA) where: Base-Base interactions energy: -161.241 where: short stacking energy: -70.908 Base-Backbone interact. energy: -0.160 local terms energy: -81.092371 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -14.430 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 293 Temperature: 1.028571 Total energy: -221.279957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.319840 (E_RNA) where: Base-Base interactions energy: -153.888 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.157 local terms energy: -67.274801 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 293 Temperature: 1.092857 Total energy: -189.155170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.155170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.693349 (E_RNA) where: Base-Base interactions energy: -137.207 where: short stacking energy: -48.558 Base-Backbone interact. energy: -0.474 local terms energy: -53.745727 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -13.621 flat angles P-C4'-P energy: -3.733 tors. eta vs tors. theta energy: -9.735 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 293 Temperature: 1.157143 Total energy: -184.696030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.696030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.739311 (E_RNA) where: Base-Base interactions energy: -120.699 where: short stacking energy: -39.853 Base-Backbone interact. energy: -1.215 local terms energy: -63.825056 where: bonds (distance) C4'-P energy: -15.174 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -6.959 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 293 Temperature: 1.221429 Total energy: -185.550346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.550346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.754977 (E_RNA) where: Base-Base interactions energy: -117.435 where: short stacking energy: -44.459 Base-Backbone interact. energy: -0.762 local terms energy: -68.558760 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -11.881 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -10.988 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: 7, replica: 8 ===================================== Write number: 293 Temperature: 1.285714 Total energy: -179.575022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.575022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.810712 (E_RNA) where: Base-Base interactions energy: -127.122 where: short stacking energy: -51.416 Base-Backbone interact. energy: -0.084 local terms energy: -55.085898 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -12.075 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -6.120 tors. eta vs tors. theta energy: -10.735 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.481 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -159.057716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.057716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.957154 (E_RNA) where: Base-Base interactions energy: -93.824 where: short stacking energy: -34.402 Base-Backbone interact. energy: -0.681 local terms energy: -68.452747 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -12.152 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 3.899 (S_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: 294 Temperature: 0.900000 Total energy: -239.398379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.398379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.460329 (E_RNA) where: Base-Base interactions energy: -159.458 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.301 local terms energy: -80.749076 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 294 Temperature: 0.964286 Total energy: -210.975413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.975413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.987437 (E_RNA) where: Base-Base interactions energy: -145.802 where: short stacking energy: -56.517 Base-Backbone interact. energy: -0.522 local terms energy: -64.663733 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -12.038 flat angles P-C4'-P energy: -9.582 tors. eta vs tors. theta energy: -14.833 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 294 Temperature: 1.028571 Total energy: -218.434455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.434455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.684491 (E_RNA) where: Base-Base interactions energy: -141.289 where: short stacking energy: -54.835 Base-Backbone interact. energy: -0.383 local terms energy: -78.263572 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -14.036 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 294 Temperature: 1.092857 Total energy: -193.201481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.201481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.786694 (E_RNA) where: Base-Base interactions energy: -140.068 where: short stacking energy: -55.844 Base-Backbone interact. energy: -0.359 local terms energy: -53.359943 where: bonds (distance) C4'-P energy: -5.207 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -8.748 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 294 Temperature: 1.157143 Total energy: -183.368393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.368393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.953737 (E_RNA) where: Base-Base interactions energy: -128.056 where: short stacking energy: -47.096 Base-Backbone interact. energy: -0.611 local terms energy: -55.326770 where: bonds (distance) C4'-P energy: -8.974 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -8.044 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.221429 Total energy: -175.363547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.363547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.884138 (E_RNA) where: Base-Base interactions energy: -122.539 where: short stacking energy: -47.704 Base-Backbone interact. energy: 2.021 local terms energy: -55.945919 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -13.696 flat angles C4'-P-C4' energy: -10.050 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -6.422 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 294 Temperature: 1.285714 Total energy: -175.938393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.938393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.350424 (E_RNA) where: Base-Base interactions energy: -116.846 where: short stacking energy: -42.160 Base-Backbone interact. energy: 0.962 local terms energy: -61.606258 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -13.404 Dist. restrs. and SS energy: 0.412 (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: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -144.773643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.773643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.358543 (E_RNA) where: Base-Base interactions energy: -98.965 where: short stacking energy: -38.535 Base-Backbone interact. energy: -0.321 local terms energy: -49.073176 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -8.117 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -234.499669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.499669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.885447 (E_RNA) where: Base-Base interactions energy: -162.237 where: short stacking energy: -65.966 Base-Backbone interact. energy: -0.132 local terms energy: -75.008261 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -10.094 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.492 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 295 Temperature: 0.964286 Total energy: -218.352395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.352395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.423718 (E_RNA) where: Base-Base interactions energy: -144.508 where: short stacking energy: -57.319 Base-Backbone interact. energy: -0.387 local terms energy: -73.528983 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -14.236 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 295 Temperature: 1.028571 Total energy: -216.705479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.705479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.721406 (E_RNA) where: Base-Base interactions energy: -144.657 where: short stacking energy: -58.266 Base-Backbone interact. energy: -0.364 local terms energy: -73.350415 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -8.393 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.092857 Total energy: -196.603678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.603678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.631581 (E_RNA) where: Base-Base interactions energy: -124.337 where: short stacking energy: -44.881 Base-Backbone interact. energy: -0.552 local terms energy: -71.880816 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -12.496 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.157143 Total energy: -189.649430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.649430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.451177 (E_RNA) where: Base-Base interactions energy: -122.268 where: short stacking energy: -52.947 Base-Backbone interact. energy: 0.590 local terms energy: -70.773384 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -18.280 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -11.115 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.221429 Total energy: -173.895145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.895145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.540251 (E_RNA) where: Base-Base interactions energy: -120.484 where: short stacking energy: -36.710 Base-Backbone interact. energy: -0.895 local terms energy: -54.046270 where: bonds (distance) C4'-P energy: -8.570 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -8.961 flat angles P-C4'-P energy: -8.952 tors. eta vs tors. theta energy: -11.628 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.285714 Total energy: -181.236582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.236582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.443308 (E_RNA) where: Base-Base interactions energy: -112.917 where: short stacking energy: -39.171 Base-Backbone interact. energy: -0.073 local terms energy: -69.452489 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -9.967 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -152.338734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.338734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.633651 (E_RNA) where: Base-Base interactions energy: -94.047 where: short stacking energy: -39.375 Base-Backbone interact. energy: 1.686 local terms energy: -63.272826 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -11.765 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -249.515132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.515132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.651825 (E_RNA) where: Base-Base interactions energy: -165.522 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.110 local terms energy: -86.375897 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 296 Temperature: 0.964286 Total energy: -214.355395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.355395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.378831 (E_RNA) where: Base-Base interactions energy: -137.764 where: short stacking energy: -54.274 Base-Backbone interact. energy: -0.845 local terms energy: -75.770476 where: bonds (distance) C4'-P energy: -14.013 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -19.099 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -17.678 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.028571 Total energy: -208.474223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.474223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.698244 (E_RNA) where: Base-Base interactions energy: -137.200 where: short stacking energy: -57.697 Base-Backbone interact. energy: 3.131 local terms energy: -74.628420 where: bonds (distance) C4'-P energy: -12.851 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -11.663 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: 296 Temperature: 1.092857 Total energy: -215.806384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.806384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.867099 (E_RNA) where: Base-Base interactions energy: -145.240 where: short stacking energy: -61.226 Base-Backbone interact. energy: -0.579 local terms energy: -70.047485 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -17.857 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.157143 Total energy: -195.864229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.864229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.620620 (E_RNA) where: Base-Base interactions energy: -131.126 where: short stacking energy: -54.017 Base-Backbone interact. energy: -0.527 local terms energy: -65.967598 where: bonds (distance) C4'-P energy: -15.154 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -5.616 tors. eta vs tors. theta energy: -15.154 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.221429 Total energy: -188.014802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.014802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.192978 (E_RNA) where: Base-Base interactions energy: -127.467 where: short stacking energy: -48.848 Base-Backbone interact. energy: -1.745 local terms energy: -59.746377 where: bonds (distance) C4'-P energy: -14.263 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -11.591 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 296 Temperature: 1.285714 Total energy: -184.698846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.698846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.241787 (E_RNA) where: Base-Base interactions energy: -130.519 where: short stacking energy: -44.600 Base-Backbone interact. energy: 0.969 local terms energy: -56.435161 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -8.500 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -9.191 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -131.862779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.862779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.749062 (E_RNA) where: Base-Base interactions energy: -92.094 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.422 local terms energy: -46.232602 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -2.434 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 6.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -239.293288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.333625 (E_RNA) where: Base-Base interactions energy: -161.825 where: short stacking energy: -75.242 Base-Backbone interact. energy: -0.122 local terms energy: -80.286030 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.899 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.964286 Total energy: -209.091094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.091094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.057249 (E_RNA) where: Base-Base interactions energy: -137.747 where: short stacking energy: -58.359 Base-Backbone interact. energy: -0.584 local terms energy: -71.726631 where: bonds (distance) C4'-P energy: -14.449 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 297 Temperature: 1.028571 Total energy: -216.535303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.535303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.586662 (E_RNA) where: Base-Base interactions energy: -141.262 where: short stacking energy: -54.935 Base-Backbone interact. energy: -0.753 local terms energy: -74.571269 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -14.982 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 297 Temperature: 1.092857 Total energy: -203.919833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.919833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.126536 (E_RNA) where: Base-Base interactions energy: -134.516 where: short stacking energy: -52.267 Base-Backbone interact. energy: -0.471 local terms energy: -69.139499 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -11.640 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.157143 Total energy: -200.462907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.462907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.841222 (E_RNA) where: Base-Base interactions energy: -131.871 where: short stacking energy: -52.549 Base-Backbone interact. energy: 0.745 local terms energy: -69.714673 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -9.210 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 297 Temperature: 1.221429 Total energy: -191.360221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.360221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.956172 (E_RNA) where: Base-Base interactions energy: -126.236 where: short stacking energy: -44.758 Base-Backbone interact. energy: 0.126 local terms energy: -67.552810 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -11.151 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.285714 Total energy: -178.508178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.508178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.811681 (E_RNA) where: Base-Base interactions energy: -125.253 where: short stacking energy: -43.221 Base-Backbone interact. energy: -1.241 local terms energy: -52.955342 where: bonds (distance) C4'-P energy: -11.548 bonds (distance) P-C4' energy: -10.018 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.304 (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: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -128.205699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.205699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.743190 (E_RNA) where: Base-Base interactions energy: -80.407 where: short stacking energy: -22.111 Base-Backbone interact. energy: -1.244 local terms energy: -54.092067 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -9.019 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 7.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -243.744962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.744962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.856064 (E_RNA) where: Base-Base interactions energy: -161.841 where: short stacking energy: -73.097 Base-Backbone interact. energy: -0.221 local terms energy: -83.146180 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 298 Temperature: 0.964286 Total energy: -219.401075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.401075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.538979 (E_RNA) where: Base-Base interactions energy: -146.276 where: short stacking energy: -53.496 Base-Backbone interact. energy: -0.138 local terms energy: -73.125152 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -12.586 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.028571 Total energy: -217.481025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.481025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.672722 (E_RNA) where: Base-Base interactions energy: -141.299 where: short stacking energy: -55.221 Base-Backbone interact. energy: -0.738 local terms energy: -75.636110 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -8.933 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -15.424 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: 5 ===================================== Write number: 298 Temperature: 1.092857 Total energy: -201.699300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.699300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.845836 (E_RNA) where: Base-Base interactions energy: -136.098 where: short stacking energy: -48.862 Base-Backbone interact. energy: -0.611 local terms energy: -65.136541 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -11.289 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -14.449 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.157143 Total energy: -190.141327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.141327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.706509 (E_RNA) where: Base-Base interactions energy: -127.643 where: short stacking energy: -49.788 Base-Backbone interact. energy: -0.613 local terms energy: -62.450766 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.221429 Total energy: -184.990739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.990739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.096173 (E_RNA) where: Base-Base interactions energy: -129.063 where: short stacking energy: -47.711 Base-Backbone interact. energy: -0.244 local terms energy: -57.083798 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -8.593 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -9.807 Dist. restrs. and SS energy: 0.105 (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: 4 ===================================== Write number: 298 Temperature: 1.285714 Total energy: -146.755354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.755354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.102684 (E_RNA) where: Base-Base interactions energy: -86.780 where: short stacking energy: -29.933 Base-Backbone interact. energy: -0.416 local terms energy: -63.906985 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -15.233 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -10.633 Dist. restrs. and SS energy: 4.347 (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: 3 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -151.597323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.597323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.551294 (E_RNA) where: Base-Base interactions energy: -103.625 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.858 local terms energy: -51.518792 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -11.648 flat angles P-C4'-P energy: -4.445 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -228.388915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.388915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.595257 (E_RNA) where: Base-Base interactions energy: -154.401 where: short stacking energy: -65.649 Base-Backbone interact. energy: -0.183 local terms energy: -76.498650 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.964286 Total energy: -222.849121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.849121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.262739 (E_RNA) where: Base-Base interactions energy: -145.574 where: short stacking energy: -56.135 Base-Backbone interact. energy: -0.582 local terms energy: -77.106263 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -14.447 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.028571 Total energy: -213.688970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.688970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.250752 (E_RNA) where: Base-Base interactions energy: -138.682 where: short stacking energy: -51.910 Base-Backbone interact. energy: 1.124 local terms energy: -76.740073 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -12.151 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.092857 Total energy: -202.237097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.237097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.815656 (E_RNA) where: Base-Base interactions energy: -138.077 where: short stacking energy: -49.566 Base-Backbone interact. energy: -0.391 local terms energy: -64.347327 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -11.229 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: 5, replica: 1 ===================================== Write number: 299 Temperature: 1.157143 Total energy: -184.750989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.750989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.898958 (E_RNA) where: Base-Base interactions energy: -121.832 where: short stacking energy: -53.057 Base-Backbone interact. energy: -0.730 local terms energy: -63.959940 where: bonds (distance) C4'-P energy: -7.153 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.221429 Total energy: -162.659973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.659973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.781629 (E_RNA) where: Base-Base interactions energy: -104.542 where: short stacking energy: -34.705 Base-Backbone interact. energy: -0.548 local terms energy: -60.818565 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -8.602 Dist. restrs. and SS energy: 2.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.285714 Total energy: -180.331533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.331533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.578580 (E_RNA) where: Base-Base interactions energy: -119.291 where: short stacking energy: -48.656 Base-Backbone interact. energy: -0.192 local terms energy: -61.095177 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -137.337768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.337768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.918347 (E_RNA) where: Base-Base interactions energy: -82.170 where: short stacking energy: -25.255 Base-Backbone interact. energy: -1.940 local terms energy: -55.995526 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -8.102 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.187 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -216.384552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.384552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.514466 (E_RNA) where: Base-Base interactions energy: -141.093 where: short stacking energy: -55.999 Base-Backbone interact. energy: -0.763 local terms energy: -74.658860 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -15.004 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.964286 Total energy: -227.952509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.952509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.177035 (E_RNA) where: Base-Base interactions energy: -153.969 where: short stacking energy: -64.036 Base-Backbone interact. energy: -0.334 local terms energy: -74.874767 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.028571 Total energy: -204.628852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.628852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.346500 (E_RNA) where: Base-Base interactions energy: -132.198 where: short stacking energy: -55.080 Base-Backbone interact. energy: 0.022 local terms energy: -73.170751 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -13.452 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.092857 Total energy: -210.818736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.818736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.085798 (E_RNA) where: Base-Base interactions energy: -137.915 where: short stacking energy: -55.889 Base-Backbone interact. energy: -0.393 local terms energy: -72.777980 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -20.297 flat angles C4'-P-C4' energy: -17.034 flat angles P-C4'-P energy: -5.325 tors. eta vs tors. theta energy: -16.652 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 300 Temperature: 1.157143 Total energy: -190.398443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.398443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.839960 (E_RNA) where: Base-Base interactions energy: -129.754 where: short stacking energy: -47.130 Base-Backbone interact. energy: -0.646 local terms energy: -61.304670 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -9.451 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 300 Temperature: 1.221429 Total energy: -172.507244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.507244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.765843 (E_RNA) where: Base-Base interactions energy: -112.364 where: short stacking energy: -43.579 Base-Backbone interact. energy: -0.980 local terms energy: -60.792661 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -9.805 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -5.227 tors. eta vs tors. theta energy: -18.305 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.285714 Total energy: -168.980814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.980814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.406704 (E_RNA) where: Base-Base interactions energy: -118.724 where: short stacking energy: -39.413 Base-Backbone interact. energy: 1.340 local terms energy: -52.171055 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -7.261 flat angles C4'-P-C4' energy: -12.809 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -114.239524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.239524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.459581 (E_RNA) where: Base-Base interactions energy: -71.219 where: short stacking energy: -29.764 Base-Backbone interact. energy: -0.947 local terms energy: -48.293976 where: bonds (distance) C4'-P energy: -5.701 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -0.065 Dist. restrs. and SS energy: 6.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -227.577234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.577234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.735721 (E_RNA) where: Base-Base interactions energy: -145.487 where: short stacking energy: -59.731 Base-Backbone interact. energy: -0.620 local terms energy: -81.628125 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.964286 Total energy: -217.685444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.685444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.159942 (E_RNA) where: Base-Base interactions energy: -139.560 where: short stacking energy: -51.830 Base-Backbone interact. energy: -0.262 local terms energy: -78.647941 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -15.695 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.028571 Total energy: -214.014940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.014940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.343698 (E_RNA) where: Base-Base interactions energy: -141.540 where: short stacking energy: -54.911 Base-Backbone interact. energy: -0.148 local terms energy: -73.655510 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 301 Temperature: 1.092857 Total energy: -210.124083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.124083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.634921 (E_RNA) where: Base-Base interactions energy: -136.393 where: short stacking energy: -52.782 Base-Backbone interact. energy: -0.706 local terms energy: -76.800318 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -12.968 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.157143 Total energy: -204.235316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.235316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.848637 (E_RNA) where: Base-Base interactions energy: -144.729 where: short stacking energy: -56.640 Base-Backbone interact. energy: -0.340 local terms energy: -59.779785 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -8.143 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -7.059 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.221429 Total energy: -182.457118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.457118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.066470 (E_RNA) where: Base-Base interactions energy: -120.846 where: short stacking energy: -46.629 Base-Backbone interact. energy: -0.625 local terms energy: -61.595492 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -14.315 flat angles C4'-P-C4' energy: -12.147 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 301 Temperature: 1.285714 Total energy: -190.508347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.508347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.017025 (E_RNA) where: Base-Base interactions energy: -125.006 where: short stacking energy: -52.401 Base-Backbone interact. energy: -0.291 local terms energy: -65.719936 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -131.685872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.685872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.941820 (E_RNA) where: Base-Base interactions energy: -88.609 where: short stacking energy: -34.707 Base-Backbone interact. energy: 0.330 local terms energy: -51.193706 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: 0.951 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -8.190 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -236.725443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.725443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.869682 (E_RNA) where: Base-Base interactions energy: -155.703 where: short stacking energy: -70.954 Base-Backbone interact. energy: 0.630 local terms energy: -83.105299 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -22.840 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.964286 Total energy: -216.504456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.504456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.621506 (E_RNA) where: Base-Base interactions energy: -140.783 where: short stacking energy: -57.429 Base-Backbone interact. energy: -1.021 local terms energy: -74.817465 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -13.453 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: 6 ===================================== Write number: 302 Temperature: 1.028571 Total energy: -216.877116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.877116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.069423 (E_RNA) where: Base-Base interactions energy: -142.674 where: short stacking energy: -56.055 Base-Backbone interact. energy: -0.676 local terms energy: -73.718916 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -12.162 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: 1 ===================================== Write number: 302 Temperature: 1.092857 Total energy: -198.475228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.475228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.812281 (E_RNA) where: Base-Base interactions energy: -134.184 where: short stacking energy: -51.346 Base-Backbone interact. energy: -0.747 local terms energy: -65.474949 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -17.070 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 302 Temperature: 1.157143 Total energy: -207.360525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.360525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.492871 (E_RNA) where: Base-Base interactions energy: -142.275 where: short stacking energy: -55.101 Base-Backbone interact. energy: -0.427 local terms energy: -64.790582 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -12.056 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -3.666 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.221429 Total energy: -185.402878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.402878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.948461 (E_RNA) where: Base-Base interactions energy: -125.976 where: short stacking energy: -43.695 Base-Backbone interact. energy: -0.094 local terms energy: -63.986790 where: bonds (distance) C4'-P energy: -5.392 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -14.174 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.108 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.285714 Total energy: -125.441385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.441385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.886644 (E_RNA) where: Base-Base interactions energy: -85.034 where: short stacking energy: -27.497 Base-Backbone interact. energy: 0.763 local terms energy: -46.614915 where: bonds (distance) C4'-P energy: -7.646 bonds (distance) P-C4' energy: -11.894 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -1.968 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -184.937367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.937367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.781588 (E_RNA) where: Base-Base interactions energy: -120.720 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.343 local terms energy: -64.717823 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -10.025 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -15.762 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -236.987086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.987086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.157334 (E_RNA) where: Base-Base interactions energy: -154.474 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.107 local terms energy: -86.745898 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -22.300 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.964286 Total energy: -220.825358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.825358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.829991 (E_RNA) where: Base-Base interactions energy: -145.723 where: short stacking energy: -58.032 Base-Backbone interact. energy: -0.620 local terms energy: -74.487214 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -12.978 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -14.169 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: 7 ===================================== Write number: 303 Temperature: 1.028571 Total energy: -201.619978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.619978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.815241 (E_RNA) where: Base-Base interactions energy: -133.448 where: short stacking energy: -54.613 Base-Backbone interact. energy: -0.856 local terms energy: -67.511550 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -8.642 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: 5 ===================================== Write number: 303 Temperature: 1.092857 Total energy: -208.101712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.101712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.253368 (E_RNA) where: Base-Base interactions energy: -140.174 where: short stacking energy: -57.783 Base-Backbone interact. energy: -0.218 local terms energy: -67.978026 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -17.803 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -14.388 Dist. restrs. and SS energy: 0.152 (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: 1 ===================================== Write number: 303 Temperature: 1.157143 Total energy: -198.161244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.161244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.204567 (E_RNA) where: Base-Base interactions energy: -140.230 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.461 local terms energy: -57.625985 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -5.385 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.221429 Total energy: -190.959765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.959765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.113672 (E_RNA) where: Base-Base interactions energy: -130.292 where: short stacking energy: -46.498 Base-Backbone interact. energy: -0.294 local terms energy: -64.669825 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.285714 Total energy: -155.328510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.328510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.835132 (E_RNA) where: Base-Base interactions energy: -92.681 where: short stacking energy: -43.475 Base-Backbone interact. energy: -0.989 local terms energy: -65.252324 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -11.623 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 3.507 (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: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -173.225068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.225068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.420261 (E_RNA) where: Base-Base interactions energy: -110.567 where: short stacking energy: -44.394 Base-Backbone interact. energy: -0.096 local terms energy: -64.757219 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -12.610 flat angles C4'-P-C4' energy: -12.174 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -12.325 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: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -244.345729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.345729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.496356 (E_RNA) where: Base-Base interactions energy: -160.908 where: short stacking energy: -75.676 Base-Backbone interact. energy: 0.032 local terms energy: -85.092308 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -17.588 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.964286 Total energy: -223.442620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.442620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.614055 (E_RNA) where: Base-Base interactions energy: -143.927 where: short stacking energy: -52.494 Base-Backbone interact. energy: -0.675 local terms energy: -79.012099 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -13.477 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: 3, replica: 5 ===================================== Write number: 304 Temperature: 1.028571 Total energy: -213.575808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.575808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.157003 (E_RNA) where: Base-Base interactions energy: -142.618 where: short stacking energy: -60.401 Base-Backbone interact. energy: 0.063 local terms energy: -71.602124 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -12.859 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -14.155 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: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.092857 Total energy: -203.995769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.995769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.272858 (E_RNA) where: Base-Base interactions energy: -141.733 where: short stacking energy: -58.470 Base-Backbone interact. energy: 0.382 local terms energy: -62.921871 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -8.321 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.157143 Total energy: -180.294033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.294033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.775897 (E_RNA) where: Base-Base interactions energy: -120.166 where: short stacking energy: -39.868 Base-Backbone interact. energy: 0.628 local terms energy: -69.099699 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -9.816 Dist. restrs. and SS energy: 1.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.862 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 304 Temperature: 1.221429 Total energy: -191.574327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.574327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.402438 (E_RNA) where: Base-Base interactions energy: -135.449 where: short stacking energy: -57.777 Base-Backbone interact. energy: -0.516 local terms energy: -56.437636 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -10.324 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -7.279 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 304 Temperature: 1.285714 Total energy: -163.880238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.880238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.139874 (E_RNA) where: Base-Base interactions energy: -109.395 where: short stacking energy: -44.284 Base-Backbone interact. energy: -0.877 local terms energy: -54.867813 where: bonds (distance) C4'-P energy: -6.770 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -160.332982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.332982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.882360 (E_RNA) where: Base-Base interactions energy: -95.851 where: short stacking energy: -31.532 Base-Backbone interact. energy: -0.249 local terms energy: -66.978295 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -15.919 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -9.918 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -227.686901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.686901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.695036 (E_RNA) where: Base-Base interactions energy: -147.896 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.075 local terms energy: -79.785460 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -20.898 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 305 Temperature: 0.964286 Total energy: -223.796019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.796019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.829931 (E_RNA) where: Base-Base interactions energy: -148.756 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.472 local terms energy: -77.683647 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -18.029 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.082 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.028571 Total energy: -213.294865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.294865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.487472 (E_RNA) where: Base-Base interactions energy: -141.345 where: short stacking energy: -57.342 Base-Backbone interact. energy: -0.455 local terms energy: -71.939118 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -13.730 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 305 Temperature: 1.092857 Total energy: -192.722428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.722428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.432765 (E_RNA) where: Base-Base interactions energy: -129.918 where: short stacking energy: -49.559 Base-Backbone interact. energy: -0.166 local terms energy: -65.036603 where: bonds (distance) C4'-P energy: -11.220 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -6.970 tors. eta vs tors. theta energy: -14.523 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.688 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.157143 Total energy: -183.191461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.191461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.119107 (E_RNA) where: Base-Base interactions energy: -115.757 where: short stacking energy: -46.166 Base-Backbone interact. energy: 0.101 local terms energy: -68.463435 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -18.393 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.221429 Total energy: -130.591690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.591690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.811598 (E_RNA) where: Base-Base interactions energy: -84.032 where: short stacking energy: -31.468 Base-Backbone interact. energy: -1.510 local terms energy: -50.269733 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -10.656 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.285714 Total energy: -176.871870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.871870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.321671 (E_RNA) where: Base-Base interactions energy: -113.351 where: short stacking energy: -44.024 Base-Backbone interact. energy: -0.610 local terms energy: -65.029143 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -13.878 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -138.014859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.014859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.197986 (E_RNA) where: Base-Base interactions energy: -87.778 where: short stacking energy: -36.764 Base-Backbone interact. energy: -0.645 local terms energy: -51.774294 where: bonds (distance) C4'-P energy: -10.143 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.783 flat angles P-C4'-P energy: -0.904 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -223.520767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.520767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.828876 (E_RNA) where: Base-Base interactions energy: -151.013 where: short stacking energy: -65.018 Base-Backbone interact. energy: -0.220 local terms energy: -73.411849 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -13.800 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -14.761 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.964286 Total energy: -222.520072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.520072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.668453 (E_RNA) where: Base-Base interactions energy: -141.185 where: short stacking energy: -52.997 Base-Backbone interact. energy: -0.053 local terms energy: -82.747851 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -13.240 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -18.200 Dist. restrs. and SS energy: 1.148 (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: 6 ===================================== Write number: 306 Temperature: 1.028571 Total energy: -220.556356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.556356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.644588 (E_RNA) where: Base-Base interactions energy: -140.380 where: short stacking energy: -56.149 Base-Backbone interact. energy: -0.913 local terms energy: -79.351859 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -16.110 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: 8 ===================================== Write number: 306 Temperature: 1.092857 Total energy: -203.037167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.037167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.215074 (E_RNA) where: Base-Base interactions energy: -136.788 where: short stacking energy: -52.390 Base-Backbone interact. energy: 1.580 local terms energy: -71.167700 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -9.911 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.157143 Total energy: -185.639726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.639726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.206581 (E_RNA) where: Base-Base interactions energy: -122.129 where: short stacking energy: -46.792 Base-Backbone interact. energy: -0.293 local terms energy: -63.784666 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -13.821 flat angles P-C4'-P energy: -12.304 tors. eta vs tors. theta energy: -10.477 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.221429 Total energy: -132.652928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.652928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.552059 (E_RNA) where: Base-Base interactions energy: -82.728 where: short stacking energy: -34.470 Base-Backbone interact. energy: -0.794 local terms energy: -57.030650 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 7.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.285714 Total energy: -144.589482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.589482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.080853 (E_RNA) where: Base-Base interactions energy: -85.325 where: short stacking energy: -33.754 Base-Backbone interact. energy: -0.481 local terms energy: -62.274934 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -10.783 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -10.373 Dist. restrs. and SS energy: 3.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -175.419107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.419107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.128657 (E_RNA) where: Base-Base interactions energy: -120.714 where: short stacking energy: -50.330 Base-Backbone interact. energy: -0.477 local terms energy: -56.938325 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -9.059 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -13.597 Dist. restrs. and SS energy: 2.710 (S_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: 307 Temperature: 0.900000 Total energy: -236.379150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.379150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.591392 (E_RNA) where: Base-Base interactions energy: -155.346 where: short stacking energy: -66.555 Base-Backbone interact. energy: -0.216 local terms energy: -82.240408 where: bonds (distance) C4'-P energy: -16.764 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.212 (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: 2 ===================================== Write number: 307 Temperature: 0.964286 Total energy: -230.717730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.717730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.770983 (E_RNA) where: Base-Base interactions energy: -144.437 where: short stacking energy: -60.657 Base-Backbone interact. energy: -0.031 local terms energy: -86.483346 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.028571 Total energy: -212.308687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.308687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.575927 (E_RNA) where: Base-Base interactions energy: -141.209 where: short stacking energy: -62.104 Base-Backbone interact. energy: -1.081 local terms energy: -70.285486 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -9.240 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.092857 Total energy: -190.131638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.131638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.572482 (E_RNA) where: Base-Base interactions energy: -126.762 where: short stacking energy: -47.231 Base-Backbone interact. energy: -0.360 local terms energy: -63.471061 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -9.749 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.441 (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: 8 ===================================== Write number: 307 Temperature: 1.157143 Total energy: -196.441073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.441073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.494923 (E_RNA) where: Base-Base interactions energy: -131.813 where: short stacking energy: -48.079 Base-Backbone interact. energy: -0.184 local terms energy: -66.196131 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -11.949 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.221429 Total energy: -145.089154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.089154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.696497 (E_RNA) where: Base-Base interactions energy: -93.741 where: short stacking energy: -31.496 Base-Backbone interact. energy: -0.805 local terms energy: -56.151062 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -8.990 tors. eta vs tors. theta energy: -4.628 Dist. restrs. and SS energy: 5.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 307 Temperature: 1.285714 Total energy: -139.741876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.741876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.256742 (E_RNA) where: Base-Base interactions energy: -82.425 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.374 local terms energy: -61.458185 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -9.178 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -155.009452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.009452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.436911 (E_RNA) where: Base-Base interactions energy: -93.267 where: short stacking energy: -33.054 Base-Backbone interact. energy: -0.223 local terms energy: -64.717843 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -11.366 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 2.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -230.083036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.083036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.250906 (E_RNA) where: Base-Base interactions energy: -150.880 where: short stacking energy: -64.188 Base-Backbone interact. energy: -0.368 local terms energy: -79.003232 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -15.612 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: 5 ===================================== Write number: 308 Temperature: 0.964286 Total energy: -227.007181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.007181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.230109 (E_RNA) where: Base-Base interactions energy: -150.283 where: short stacking energy: -59.942 Base-Backbone interact. energy: -0.272 local terms energy: -76.675739 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -13.597 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -17.437 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: 6 ===================================== Write number: 308 Temperature: 1.028571 Total energy: -211.557282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.557282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.674237 (E_RNA) where: Base-Base interactions energy: -142.924 where: short stacking energy: -52.122 Base-Backbone interact. energy: -0.903 local terms energy: -67.846484 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -13.825 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -11.926 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.092857 Total energy: -199.686062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.686062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.034883 (E_RNA) where: Base-Base interactions energy: -135.601 where: short stacking energy: -49.499 Base-Backbone interact. energy: 0.453 local terms energy: -64.886840 where: bonds (distance) C4'-P energy: -10.519 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 308 Temperature: 1.157143 Total energy: -186.383617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.383617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.581268 (E_RNA) where: Base-Base interactions energy: -126.337 where: short stacking energy: -49.491 Base-Backbone interact. energy: -0.069 local terms energy: -61.789927 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -8.663 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.221429 Total energy: -154.929577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.929577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.225470 (E_RNA) where: Base-Base interactions energy: -99.337 where: short stacking energy: -44.714 Base-Backbone interact. energy: -0.675 local terms energy: -58.213556 where: bonds (distance) C4'-P energy: -7.941 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -9.435 Dist. restrs. and SS energy: 3.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.285714 Total energy: -191.711008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.711008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.183993 (E_RNA) where: Base-Base interactions energy: -134.635 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.516 local terms energy: -58.194625 where: bonds (distance) C4'-P energy: -8.957 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -13.830 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 1.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -139.652144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.652144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.590235 (E_RNA) where: Base-Base interactions energy: -93.050 where: short stacking energy: -37.541 Base-Backbone interact. energy: 0.238 local terms energy: -49.778068 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -10.839 flat angles C4'-P-C4' energy: -6.248 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -6.180 Dist. restrs. and SS energy: 2.938 (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: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -235.843351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.843351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.999305 (E_RNA) where: Base-Base interactions energy: -155.315 where: short stacking energy: -69.736 Base-Backbone interact. energy: -0.080 local terms energy: -80.604634 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -17.317 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.964286 Total energy: -230.139840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.139840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.191850 (E_RNA) where: Base-Base interactions energy: -140.684 where: short stacking energy: -57.333 Base-Backbone interact. energy: -0.312 local terms energy: -89.195643 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -16.375 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.028571 Total energy: -205.033556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.033556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.359513 (E_RNA) where: Base-Base interactions energy: -137.673 where: short stacking energy: -52.975 Base-Backbone interact. energy: 0.267 local terms energy: -67.953969 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -12.735 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 309 Temperature: 1.092857 Total energy: -200.970869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.970869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.458829 (E_RNA) where: Base-Base interactions energy: -136.810 where: short stacking energy: -52.071 Base-Backbone interact. energy: -0.250 local terms energy: -65.638628 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -10.835 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.157143 Total energy: -204.283268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.283268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.735651 (E_RNA) where: Base-Base interactions energy: -124.727 where: short stacking energy: -45.073 Base-Backbone interact. energy: -0.895 local terms energy: -79.113587 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.221429 Total energy: -199.068506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.068506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.213646 (E_RNA) where: Base-Base interactions energy: -139.625 where: short stacking energy: -56.049 Base-Backbone interact. energy: -0.373 local terms energy: -59.215538 where: bonds (distance) C4'-P energy: -7.081 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -5.863 tors. eta vs tors. theta energy: -16.127 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 309 Temperature: 1.285714 Total energy: -131.947808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.947808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.789912 (E_RNA) where: Base-Base interactions energy: -84.526 where: short stacking energy: -28.971 Base-Backbone interact. energy: 0.218 local terms energy: -51.914297 where: bonds (distance) C4'-P energy: -12.705 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 3.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -135.682575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.682575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.235243 (E_RNA) where: Base-Base interactions energy: -86.339 where: short stacking energy: -29.019 Base-Backbone interact. energy: -0.400 local terms energy: -55.644586 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -9.136 flat angles P-C4'-P energy: -6.454 tors. eta vs tors. theta energy: -5.033 Dist. restrs. and SS energy: 6.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -234.015093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.015093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.015842 (E_RNA) where: Base-Base interactions energy: -152.000 where: short stacking energy: -67.936 Base-Backbone interact. energy: -0.152 local terms energy: -81.863456 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -16.978 Dist. restrs. and SS energy: 0.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 310 Temperature: 0.964286 Total energy: -226.135072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.135072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.308201 (E_RNA) where: Base-Base interactions energy: -149.418 where: short stacking energy: -63.790 Base-Backbone interact. energy: -0.208 local terms energy: -76.682135 where: bonds (distance) C4'-P energy: -10.064 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -16.996 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 310 Temperature: 1.028571 Total energy: -212.130935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.130935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.334927 (E_RNA) where: Base-Base interactions energy: -135.460 where: short stacking energy: -48.372 Base-Backbone interact. energy: -0.585 local terms energy: -77.453896 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -12.343 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 310 Temperature: 1.092857 Total energy: -190.531425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.531425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.202995 (E_RNA) where: Base-Base interactions energy: -132.862 where: short stacking energy: -48.504 Base-Backbone interact. energy: -0.650 local terms energy: -57.691319 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -7.930 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 310 Temperature: 1.157143 Total energy: -216.340771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.340771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.001789 (E_RNA) where: Base-Base interactions energy: -142.904 where: short stacking energy: -62.391 Base-Backbone interact. energy: -0.258 local terms energy: -74.025460 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 310 Temperature: 1.221429 Total energy: -192.188815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.188815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.783477 (E_RNA) where: Base-Base interactions energy: -132.907 where: short stacking energy: -51.855 Base-Backbone interact. energy: -0.671 local terms energy: -59.205823 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -12.323 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.285714 Total energy: -135.565694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.565694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.613105 (E_RNA) where: Base-Base interactions energy: -84.164 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.381 local terms energy: -57.378872 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -4.765 Dist. restrs. and SS energy: 5.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -119.070463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.070463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.381755 (E_RNA) where: Base-Base interactions energy: -73.404 where: short stacking energy: -24.244 Base-Backbone interact. energy: -1.214 local terms energy: -50.763721 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -2.080 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -231.148359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.148359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.261564 (E_RNA) where: Base-Base interactions energy: -151.573 where: short stacking energy: -65.724 Base-Backbone interact. energy: 2.576 local terms energy: -82.264723 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -16.884 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.964286 Total energy: -217.751013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.751013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.976067 (E_RNA) where: Base-Base interactions energy: -149.610 where: short stacking energy: -63.695 Base-Backbone interact. energy: -0.258 local terms energy: -68.380703 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -11.229 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -13.952 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 311 Temperature: 1.028571 Total energy: -227.051250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.051250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.135565 (E_RNA) where: Base-Base interactions energy: -150.667 where: short stacking energy: -63.467 Base-Backbone interact. energy: -0.113 local terms energy: -76.355577 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -15.405 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: 1 ===================================== Write number: 311 Temperature: 1.092857 Total energy: -211.858232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.919982 (E_RNA) where: Base-Base interactions energy: -140.758 where: short stacking energy: -57.294 Base-Backbone interact. energy: -0.525 local terms energy: -70.636404 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.157143 Total energy: -206.612603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.612603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.762041 (E_RNA) where: Base-Base interactions energy: -138.388 where: short stacking energy: -55.657 Base-Backbone interact. energy: -0.888 local terms energy: -67.486226 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -11.851 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -10.946 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 311 Temperature: 1.221429 Total energy: -189.368866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.368866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.306659 (E_RNA) where: Base-Base interactions energy: -124.103 where: short stacking energy: -47.171 Base-Backbone interact. energy: -0.929 local terms energy: -65.275143 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -12.126 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.285714 Total energy: -127.813193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.813193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.572951 (E_RNA) where: Base-Base interactions energy: -90.235 where: short stacking energy: -39.419 Base-Backbone interact. energy: -0.247 local terms energy: -48.213248 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -9.536 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -11.192 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 9.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -120.345017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.345017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.709896 (E_RNA) where: Base-Base interactions energy: -78.679 where: short stacking energy: -24.509 Base-Backbone interact. energy: -0.385 local terms energy: -51.646374 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -10.131 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 10.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -224.150652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.150652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.497598 (E_RNA) where: Base-Base interactions energy: -150.502 where: short stacking energy: -65.332 Base-Backbone interact. energy: 0.611 local terms energy: -74.606031 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -13.976 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.964286 Total energy: -210.607399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.607399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.779922 (E_RNA) where: Base-Base interactions energy: -140.189 where: short stacking energy: -55.536 Base-Backbone interact. energy: -0.235 local terms energy: -71.152918 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -9.819 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.028571 Total energy: -208.688770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.688770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.468732 (E_RNA) where: Base-Base interactions energy: -141.135 where: short stacking energy: -50.658 Base-Backbone interact. energy: -0.449 local terms energy: -67.884850 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -10.920 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 312 Temperature: 1.092857 Total energy: -199.695334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.695334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.609898 (E_RNA) where: Base-Base interactions energy: -130.877 where: short stacking energy: -52.758 Base-Backbone interact. energy: -0.078 local terms energy: -70.144436 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -13.602 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -13.911 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 312 Temperature: 1.157143 Total energy: -199.008198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.008198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.615039 (E_RNA) where: Base-Base interactions energy: -130.169 where: short stacking energy: -52.087 Base-Backbone interact. energy: -0.977 local terms energy: -68.469531 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -6.324 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 312 Temperature: 1.221429 Total energy: -201.165587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.165587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.395097 (E_RNA) where: Base-Base interactions energy: -132.781 where: short stacking energy: -53.537 Base-Backbone interact. energy: -0.679 local terms energy: -67.934568 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -16.004 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -12.585 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: 4 ===================================== Write number: 312 Temperature: 1.285714 Total energy: -139.433219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.433219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.258505 (E_RNA) where: Base-Base interactions energy: -92.576 where: short stacking energy: -33.609 Base-Backbone interact. energy: -0.752 local terms energy: -53.712456 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -1.079 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.782 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -109.530760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.530760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.192848 (E_RNA) where: Base-Base interactions energy: -74.839 where: short stacking energy: -29.572 Base-Backbone interact. energy: 1.366 local terms energy: -46.719762 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 10.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -241.717699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.717699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.769647 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -69.817 Base-Backbone interact. energy: -0.099 local terms energy: -81.484821 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -19.206 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: 313 Temperature: 0.964286 Total energy: -225.163129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.163129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.302342 (E_RNA) where: Base-Base interactions energy: -151.992 where: short stacking energy: -64.192 Base-Backbone interact. energy: -0.238 local terms energy: -73.316761 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -12.534 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.028571 Total energy: -224.292330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.292330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.495729 (E_RNA) where: Base-Base interactions energy: -147.261 where: short stacking energy: -63.764 Base-Backbone interact. energy: -0.539 local terms energy: -76.695758 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -15.026 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: 313 Temperature: 1.092857 Total energy: -200.755529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.755529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.115619 (E_RNA) where: Base-Base interactions energy: -140.420 where: short stacking energy: -53.987 Base-Backbone interact. energy: -0.175 local terms energy: -60.521125 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -8.255 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 313 Temperature: 1.157143 Total energy: -191.110343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.110343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.293163 (E_RNA) where: Base-Base interactions energy: -128.002 where: short stacking energy: -40.122 Base-Backbone interact. energy: -0.870 local terms energy: -62.420510 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.111 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -7.872 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 313 Temperature: 1.221429 Total energy: -209.859870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.859870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.940337 (E_RNA) where: Base-Base interactions energy: -142.404 where: short stacking energy: -56.018 Base-Backbone interact. energy: -0.909 local terms energy: -66.626581 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.285714 Total energy: -137.238268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.238268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.118454 (E_RNA) where: Base-Base interactions energy: -93.184 where: short stacking energy: -32.271 Base-Backbone interact. energy: -0.165 local terms energy: -47.769419 where: bonds (distance) C4'-P energy: -11.783 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -7.433 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: -5.040 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -114.847582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.847582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.368881 (E_RNA) where: Base-Base interactions energy: -71.738 where: short stacking energy: -34.455 Base-Backbone interact. energy: -0.381 local terms energy: -51.250691 where: bonds (distance) C4'-P energy: -12.244 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -2.503 tors. eta vs tors. theta energy: -4.467 Dist. restrs. and SS energy: 8.521 (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: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -232.249643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.249643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.443088 (E_RNA) where: Base-Base interactions energy: -152.498 where: short stacking energy: -69.149 Base-Backbone interact. energy: 0.285 local terms energy: -80.229478 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -18.591 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.964286 Total energy: -214.150733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.150733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.211063 (E_RNA) where: Base-Base interactions energy: -142.229 where: short stacking energy: -62.491 Base-Backbone interact. energy: -0.313 local terms energy: -72.092685 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.028571 Total energy: -214.331229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.331229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.449854 (E_RNA) where: Base-Base interactions energy: -132.591 where: short stacking energy: -56.547 Base-Backbone interact. energy: -0.804 local terms energy: -81.054331 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -15.309 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.092857 Total energy: -192.600311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.600311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.173022 (E_RNA) where: Base-Base interactions energy: -132.840 where: short stacking energy: -48.996 Base-Backbone interact. energy: 0.023 local terms energy: -60.355972 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -12.985 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -7.357 tors. eta vs tors. theta energy: -6.399 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: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.157143 Total energy: -204.841930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.841930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.225300 (E_RNA) where: Base-Base interactions energy: -137.573 where: short stacking energy: -50.592 Base-Backbone interact. energy: -0.716 local terms energy: -66.936074 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -11.882 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.221429 Total energy: -192.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.271582 (E_RNA) where: Base-Base interactions energy: -127.012 where: short stacking energy: -51.896 Base-Backbone interact. energy: -0.407 local terms energy: -64.852814 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -10.673 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -13.839 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.285714 Total energy: -139.008533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.008533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.467644 (E_RNA) where: Base-Base interactions energy: -95.595 where: short stacking energy: -39.119 Base-Backbone interact. energy: 0.385 local terms energy: -48.257755 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -5.476 flat angles P-C4'-P energy: -8.814 tors. eta vs tors. theta energy: -7.111 Dist. restrs. and SS energy: 4.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -141.036503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.036503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.483100 (E_RNA) where: Base-Base interactions energy: -94.678 where: short stacking energy: -41.420 Base-Backbone interact. energy: -0.420 local terms energy: -48.515190 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -9.885 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -10.275 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -232.935870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.935870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.127616 (E_RNA) where: Base-Base interactions energy: -150.463 where: short stacking energy: -66.800 Base-Backbone interact. energy: -0.270 local terms energy: -82.394611 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.546 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -17.798 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: 1 ===================================== Write number: 315 Temperature: 0.964286 Total energy: -228.337860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.337860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.445680 (E_RNA) where: Base-Base interactions energy: -142.562 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.283 local terms energy: -85.781895 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 315 Temperature: 1.028571 Total energy: -210.876206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.876206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.001127 (E_RNA) where: Base-Base interactions energy: -138.752 where: short stacking energy: -51.470 Base-Backbone interact. energy: -0.140 local terms energy: -72.623594 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.092857 Total energy: -204.346211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.346211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.733130 (E_RNA) where: Base-Base interactions energy: -139.385 where: short stacking energy: -54.496 Base-Backbone interact. energy: -0.970 local terms energy: -64.377750 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -19.570 flat angles C4'-P-C4' energy: -13.313 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: -11.018 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.157143 Total energy: -212.008683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.008683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.902973 (E_RNA) where: Base-Base interactions energy: -137.587 where: short stacking energy: -55.269 Base-Backbone interact. energy: -0.025 local terms energy: -75.290620 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -14.141 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.221429 Total energy: -187.625142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.625142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.548258 (E_RNA) where: Base-Base interactions energy: -122.382 where: short stacking energy: -46.767 Base-Backbone interact. energy: -0.947 local terms energy: -65.219735 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -10.216 tors. eta vs tors. theta energy: -9.352 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.285714 Total energy: -159.981989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.981989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.841737 (E_RNA) where: Base-Base interactions energy: -112.343 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.587 local terms energy: -49.114964 where: bonds (distance) C4'-P energy: -7.120 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -8.432 tors. eta vs tors. theta energy: -6.098 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -147.577580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.577580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.549295 (E_RNA) where: Base-Base interactions energy: -85.732 where: short stacking energy: -25.085 Base-Backbone interact. energy: -0.212 local terms energy: -64.399942 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -8.706 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -232.036603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.036603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.455298 (E_RNA) where: Base-Base interactions energy: -146.373 where: short stacking energy: -60.708 Base-Backbone interact. energy: -0.195 local terms energy: -85.887178 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.702 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.964286 Total energy: -224.150361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.150361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.442368 (E_RNA) where: Base-Base interactions energy: -147.579 where: short stacking energy: -61.117 Base-Backbone interact. energy: 1.361 local terms energy: -78.947043 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -16.220 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.028571 Total energy: -199.806501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.806501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.143056 (E_RNA) where: Base-Base interactions energy: -134.587 where: short stacking energy: -51.370 Base-Backbone interact. energy: 0.815 local terms energy: -66.371497 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -11.706 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.092857 Total energy: -199.612867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.612867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.211229 (E_RNA) where: Base-Base interactions energy: -133.982 where: short stacking energy: -48.972 Base-Backbone interact. energy: -0.503 local terms energy: -66.797405 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -13.292 Dist. restrs. and SS energy: 0.598 (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: 5 ===================================== Write number: 316 Temperature: 1.157143 Total energy: -201.663319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.663319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.044936 (E_RNA) where: Base-Base interactions energy: -139.331 where: short stacking energy: -55.276 Base-Backbone interact. energy: -0.340 local terms energy: -64.737463 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -17.482 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 316 Temperature: 1.221429 Total energy: -165.808620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.808620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.175163 (E_RNA) where: Base-Base interactions energy: -107.455 where: short stacking energy: -38.096 Base-Backbone interact. energy: 0.428 local terms energy: -63.148167 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -10.025 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: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.285714 Total energy: -136.498762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.498762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.726441 (E_RNA) where: Base-Base interactions energy: -78.822 where: short stacking energy: -36.101 Base-Backbone interact. energy: 0.008 local terms energy: -63.911959 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -11.806 Dist. restrs. and SS energy: 6.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -100.499889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.499889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.440846 (E_RNA) where: Base-Base interactions energy: -61.970 where: short stacking energy: -17.332 Base-Backbone interact. energy: -0.579 local terms energy: -43.910582 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -10.431 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: 3.818 Dist. restrs. and SS energy: 4.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -229.221185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.221185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.683432 (E_RNA) where: Base-Base interactions energy: -144.710 where: short stacking energy: -65.056 Base-Backbone interact. energy: -0.092 local terms energy: -85.752416 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -19.414 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.964286 Total energy: -221.031644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.031644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.353401 (E_RNA) where: Base-Base interactions energy: -142.845 where: short stacking energy: -61.330 Base-Backbone interact. energy: -0.449 local terms energy: -78.397421 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 317 Temperature: 1.028571 Total energy: -202.053217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.053217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.126930 (E_RNA) where: Base-Base interactions energy: -132.594 where: short stacking energy: -47.756 Base-Backbone interact. energy: -1.005 local terms energy: -68.527347 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -15.992 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -9.866 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: 5 ===================================== Write number: 317 Temperature: 1.092857 Total energy: -214.999647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.999647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.134109 (E_RNA) where: Base-Base interactions energy: -142.402 where: short stacking energy: -63.563 Base-Backbone interact. energy: -0.355 local terms energy: -73.240061 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.157143 Total energy: -190.018211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.018211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.484577 (E_RNA) where: Base-Base interactions energy: -127.365 where: short stacking energy: -45.744 Base-Backbone interact. energy: -0.212 local terms energy: -62.907091 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -14.515 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -6.856 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: 6 ===================================== Write number: 317 Temperature: 1.221429 Total energy: -182.386339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.386339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.034996 (E_RNA) where: Base-Base interactions energy: -121.230 where: short stacking energy: -42.400 Base-Backbone interact. energy: -0.694 local terms energy: -61.110635 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -3.709 tors. eta vs tors. theta energy: -11.618 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.285714 Total energy: -109.292618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.292618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.446463 (E_RNA) where: Base-Base interactions energy: -72.502 where: short stacking energy: -22.942 Base-Backbone interact. energy: -0.570 local terms energy: -45.517021 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -7.466 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: 2.863 Dist. restrs. and SS energy: 9.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -113.888395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.888395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.043088 (E_RNA) where: Base-Base interactions energy: -75.688 where: short stacking energy: -31.719 Base-Backbone interact. energy: -0.615 local terms energy: -48.913565 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -15.447 flat angles C4'-P-C4' energy: -11.750 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -3.628 Dist. restrs. and SS energy: 11.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -231.506397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.506397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.729694 (E_RNA) where: Base-Base interactions energy: -150.562 where: short stacking energy: -63.931 Base-Backbone interact. energy: -0.630 local terms energy: -81.111957 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.223 (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: 2 ===================================== Write number: 318 Temperature: 0.964286 Total energy: -224.121832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.121832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.186304 (E_RNA) where: Base-Base interactions energy: -148.360 where: short stacking energy: -64.226 Base-Backbone interact. energy: -0.066 local terms energy: -76.273252 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 318 Temperature: 1.028571 Total energy: -216.572156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.572156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.026338 (E_RNA) where: Base-Base interactions energy: -144.339 where: short stacking energy: -61.499 Base-Backbone interact. energy: -0.216 local terms energy: -72.471175 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -14.255 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -12.826 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.092857 Total energy: -211.879982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.879982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.167496 (E_RNA) where: Base-Base interactions energy: -138.062 where: short stacking energy: -56.198 Base-Backbone interact. energy: -0.854 local terms energy: -73.251284 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -10.697 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.157143 Total energy: -207.852744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.852744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.144109 (E_RNA) where: Base-Base interactions energy: -130.660 where: short stacking energy: -51.062 Base-Backbone interact. energy: -0.833 local terms energy: -76.651839 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -12.374 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 318 Temperature: 1.221429 Total energy: -179.223411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.223411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.863746 (E_RNA) where: Base-Base interactions energy: -123.497 where: short stacking energy: -45.941 Base-Backbone interact. energy: -0.664 local terms energy: -55.702715 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -6.112 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.285714 Total energy: -128.105303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.105303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.783306 (E_RNA) where: Base-Base interactions energy: -87.162 where: short stacking energy: -31.463 Base-Backbone interact. energy: -0.161 local terms energy: -44.460165 where: bonds (distance) C4'-P energy: -15.872 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: 2.208 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 3.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -128.434987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.434987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.978895 (E_RNA) where: Base-Base interactions energy: -75.963 where: short stacking energy: -44.888 Base-Backbone interact. energy: -0.440 local terms energy: -57.575661 where: bonds (distance) C4'-P energy: -10.046 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -12.619 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -9.547 Dist. restrs. and SS energy: 5.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -230.723275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.723275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.831994 (E_RNA) where: Base-Base interactions energy: -154.718 where: short stacking energy: -70.199 Base-Backbone interact. energy: -0.824 local terms energy: -75.548282 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -8.831 tors. eta vs tors. theta energy: -17.201 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.964286 Total energy: -222.248820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.248820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.881060 (E_RNA) where: Base-Base interactions energy: -150.300 where: short stacking energy: -64.434 Base-Backbone interact. energy: 0.400 local terms energy: -73.305451 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.028571 Total energy: -213.154137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.154137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.464236 (E_RNA) where: Base-Base interactions energy: -136.250 where: short stacking energy: -51.661 Base-Backbone interact. energy: -0.178 local terms energy: -78.115317 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: -12.801 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.092857 Total energy: -198.957321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.957321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.981340 (E_RNA) where: Base-Base interactions energy: -134.119 where: short stacking energy: -57.195 Base-Backbone interact. energy: -0.939 local terms energy: -64.923508 where: bonds (distance) C4'-P energy: -9.895 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -10.110 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: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.157143 Total energy: -188.980258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.980258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.244455 (E_RNA) where: Base-Base interactions energy: -123.958 where: short stacking energy: -39.048 Base-Backbone interact. energy: -0.667 local terms energy: -64.618572 where: bonds (distance) C4'-P energy: -14.916 bonds (distance) P-C4' energy: -15.365 flat angles C4'-P-C4' energy: -14.274 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -9.865 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 319 Temperature: 1.221429 Total energy: -171.939998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.939998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.019560 (E_RNA) where: Base-Base interactions energy: -127.249 where: short stacking energy: -42.426 Base-Backbone interact. energy: -0.357 local terms energy: -45.413741 where: bonds (distance) C4'-P energy: -10.641 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -0.454 tors. eta vs tors. theta energy: -6.662 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 319 Temperature: 1.285714 Total energy: -157.223479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.223479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.534401 (E_RNA) where: Base-Base interactions energy: -102.876 where: short stacking energy: -39.355 Base-Backbone interact. energy: 0.606 local terms energy: -56.539812 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -126.660187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.660187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.488403 (E_RNA) where: Base-Base interactions energy: -85.254 where: short stacking energy: -21.545 Base-Backbone interact. energy: -0.491 local terms energy: -44.743577 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -10.800 flat angles P-C4'-P energy: -3.099 tors. eta vs tors. theta energy: -4.197 Dist. restrs. and SS energy: 3.828 (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: 1 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -225.498905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.498905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.576096 (E_RNA) where: Base-Base interactions energy: -155.589 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.236 local terms energy: -70.931250 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.964286 Total energy: -222.138688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.138688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.278730 (E_RNA) where: Base-Base interactions energy: -142.779 where: short stacking energy: -57.535 Base-Backbone interact. energy: -0.038 local terms energy: -79.461251 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -16.216 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.028571 Total energy: -217.527519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.527519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.934872 (E_RNA) where: Base-Base interactions energy: -144.823 where: short stacking energy: -61.651 Base-Backbone interact. energy: -0.446 local terms energy: -73.905138 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -17.454 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -13.415 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.092857 Total energy: -215.578029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.578029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.792870 (E_RNA) where: Base-Base interactions energy: -142.217 where: short stacking energy: -58.863 Base-Backbone interact. energy: -0.193 local terms energy: -73.773578 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -13.746 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.157143 Total energy: -184.050246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.050246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.820287 (E_RNA) where: Base-Base interactions energy: -123.120 where: short stacking energy: -46.720 Base-Backbone interact. energy: -1.076 local terms energy: -60.624967 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -4.394 tors. eta vs tors. theta energy: -8.781 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: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.221429 Total energy: -181.171372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.171372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.528911 (E_RNA) where: Base-Base interactions energy: -120.339 where: short stacking energy: -45.213 Base-Backbone interact. energy: -0.765 local terms energy: -62.425070 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 2.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.285714 Total energy: -140.284941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.284941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.456363 (E_RNA) where: Base-Base interactions energy: -95.462 where: short stacking energy: -31.493 Base-Backbone interact. energy: -0.551 local terms energy: -46.443849 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -2.646 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 2.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -105.591620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.591620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.658109 (E_RNA) where: Base-Base interactions energy: -63.487 where: short stacking energy: -17.762 Base-Backbone interact. energy: -0.557 local terms energy: -48.614103 where: bonds (distance) C4'-P energy: -12.081 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -7.356 tors. eta vs tors. theta energy: 0.519 Dist. restrs. and SS energy: 7.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -225.145214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.145214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.448628 (E_RNA) where: Base-Base interactions energy: -146.371 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.509 local terms energy: -78.567764 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -17.244 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.964286 Total energy: -208.602013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.602013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.271759 (E_RNA) where: Base-Base interactions energy: -139.844 where: short stacking energy: -53.653 Base-Backbone interact. energy: -0.329 local terms energy: -69.738037 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -14.526 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 321 Temperature: 1.028571 Total energy: -214.207252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.207252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.418035 (E_RNA) where: Base-Base interactions energy: -143.399 where: short stacking energy: -59.778 Base-Backbone interact. energy: -0.042 local terms energy: -70.976910 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -14.207 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.092857 Total energy: -220.970974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.970974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.821616 (E_RNA) where: Base-Base interactions energy: -152.093 where: short stacking energy: -67.209 Base-Backbone interact. energy: -0.240 local terms energy: -70.521123 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -18.183 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.033 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.157143 Total energy: -180.111701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.111701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.868182 (E_RNA) where: Base-Base interactions energy: -116.682 where: short stacking energy: -49.056 Base-Backbone interact. energy: -0.719 local terms energy: -66.467236 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.221429 Total energy: -174.647375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.647375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.369358 (E_RNA) where: Base-Base interactions energy: -121.253 where: short stacking energy: -49.019 Base-Backbone interact. energy: -0.744 local terms energy: -53.394659 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 321 Temperature: 1.285714 Total energy: -148.400718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.400718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.711298 (E_RNA) where: Base-Base interactions energy: -102.392 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.301 local terms energy: -53.018767 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -15.218 flat angles C4'-P-C4' energy: -12.348 flat angles P-C4'-P energy: -8.018 tors. eta vs tors. theta energy: -8.230 Dist. restrs. and SS energy: 7.311 (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: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -133.044982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.044982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.243810 (E_RNA) where: Base-Base interactions energy: -86.598 where: short stacking energy: -30.934 Base-Backbone interact. energy: -0.619 local terms energy: -48.337574 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -9.991 flat angles P-C4'-P energy: -8.369 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -229.419392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.419392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.188518 (E_RNA) where: Base-Base interactions energy: -145.437 where: short stacking energy: -60.704 Base-Backbone interact. energy: -0.564 local terms energy: -84.277060 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 322 Temperature: 0.964286 Total energy: -225.376378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.376378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.682703 (E_RNA) where: Base-Base interactions energy: -151.092 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.518 local terms energy: -76.803688 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -6.792 tors. eta vs tors. theta energy: -16.686 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.028571 Total energy: -226.031172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.031172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.184814 (E_RNA) where: Base-Base interactions energy: -148.664 where: short stacking energy: -62.428 Base-Backbone interact. energy: 0.621 local terms energy: -80.443433 where: bonds (distance) C4'-P energy: -12.707 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -17.297 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.092857 Total energy: -210.877040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.877040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.413768 (E_RNA) where: Base-Base interactions energy: -135.802 where: short stacking energy: -56.060 Base-Backbone interact. energy: -0.004 local terms energy: -75.608308 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -16.982 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.157143 Total energy: -181.706884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.706884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.139075 (E_RNA) where: Base-Base interactions energy: -121.389 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.912 local terms energy: -64.837698 where: bonds (distance) C4'-P energy: -7.687 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -15.481 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -13.777 Dist. restrs. and SS energy: 5.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.221429 Total energy: -189.997853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.997853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.523182 (E_RNA) where: Base-Base interactions energy: -126.182 where: short stacking energy: -42.617 Base-Backbone interact. energy: -0.366 local terms energy: -65.230985 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -10.829 Dist. restrs. and SS energy: 0.525 (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: 3 ===================================== Write number: 322 Temperature: 1.285714 Total energy: -141.318153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.318153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.448805 (E_RNA) where: Base-Base interactions energy: -95.293 where: short stacking energy: -36.217 Base-Backbone interact. energy: 0.759 local terms energy: -47.914351 where: bonds (distance) C4'-P energy: -9.599 bonds (distance) P-C4' energy: -11.768 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -3.748 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -151.731040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.731040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.747261 (E_RNA) where: Base-Base interactions energy: -92.747 where: short stacking energy: -40.926 Base-Backbone interact. energy: 1.839 local terms energy: -63.838351 where: bonds (distance) C4'-P energy: -11.702 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -10.142 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -223.120440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.120440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.421874 (E_RNA) where: Base-Base interactions energy: -146.170 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.184 local terms energy: -77.067955 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -15.511 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 323 Temperature: 0.964286 Total energy: -223.753998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.753998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.365931 (E_RNA) where: Base-Base interactions energy: -143.970 where: short stacking energy: -59.922 Base-Backbone interact. energy: -0.692 local terms energy: -81.344044 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -13.266 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.640 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.028571 Total energy: -218.295410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.295410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.576188 (E_RNA) where: Base-Base interactions energy: -147.714 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.450 local terms energy: -70.435842 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -9.634 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -16.158 Dist. restrs. and SS energy: 0.281 (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: 2 ===================================== Write number: 323 Temperature: 1.092857 Total energy: -211.253508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.253508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.257833 (E_RNA) where: Base-Base interactions energy: -141.762 where: short stacking energy: -59.855 Base-Backbone interact. energy: -0.111 local terms energy: -71.766868 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.157143 Total energy: -180.743537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.743537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.293361 (E_RNA) where: Base-Base interactions energy: -116.397 where: short stacking energy: -40.763 Base-Backbone interact. energy: -0.557 local terms energy: -64.340055 where: bonds (distance) C4'-P energy: -11.911 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -7.269 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.221429 Total energy: -172.292933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.292933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.615716 (E_RNA) where: Base-Base interactions energy: -115.411 where: short stacking energy: -38.665 Base-Backbone interact. energy: -0.682 local terms energy: -56.522523 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -13.001 flat angles P-C4'-P energy: -7.720 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 323 Temperature: 1.285714 Total energy: -137.177722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.177722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.002501 (E_RNA) where: Base-Base interactions energy: -77.192 where: short stacking energy: -23.902 Base-Backbone interact. energy: -0.572 local terms energy: -63.237780 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -1.972 Dist. restrs. and SS energy: 3.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -168.183012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.183012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.677240 (E_RNA) where: Base-Base interactions energy: -101.069 where: short stacking energy: -37.541 Base-Backbone interact. energy: -0.439 local terms energy: -69.169150 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -12.190 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -11.932 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -224.716949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.716949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.784029 (E_RNA) where: Base-Base interactions energy: -144.296 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.207 local terms energy: -80.281558 where: bonds (distance) C4'-P energy: -10.562 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 324 Temperature: 0.964286 Total energy: -220.633970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.633970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.837543 (E_RNA) where: Base-Base interactions energy: -147.010 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.166 local terms energy: -74.964668 where: bonds (distance) C4'-P energy: -8.043 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 324 Temperature: 1.028571 Total energy: -219.874956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.874956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.197182 (E_RNA) where: Base-Base interactions energy: -144.017 where: short stacking energy: -61.702 Base-Backbone interact. energy: -0.188 local terms energy: -76.171943 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -12.607 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -12.770 Dist. restrs. and SS energy: 0.322 (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: 2 ===================================== Write number: 324 Temperature: 1.092857 Total energy: -206.891992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.891992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.963241 (E_RNA) where: Base-Base interactions energy: -133.394 where: short stacking energy: -53.173 Base-Backbone interact. energy: -0.131 local terms energy: -73.438972 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -14.519 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: 6 ===================================== Write number: 324 Temperature: 1.157143 Total energy: -183.002385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.002385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.759929 (E_RNA) where: Base-Base interactions energy: -121.675 where: short stacking energy: -48.501 Base-Backbone interact. energy: -1.660 local terms energy: -60.425127 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -11.526 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.221429 Total energy: -192.770885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.770885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.980263 (E_RNA) where: Base-Base interactions energy: -131.277 where: short stacking energy: -45.275 Base-Backbone interact. energy: 0.286 local terms energy: -62.988946 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -11.212 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -10.872 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.285714 Total energy: -150.951952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.951952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.114909 (E_RNA) where: Base-Base interactions energy: -104.112 where: short stacking energy: -34.217 Base-Backbone interact. energy: -0.174 local terms energy: -53.027722 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -14.576 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -6.013 tors. eta vs tors. theta energy: -5.192 Dist. restrs. and SS energy: 6.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -138.394872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.394872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.252522 (E_RNA) where: Base-Base interactions energy: -82.501 where: short stacking energy: -27.143 Base-Backbone interact. energy: -1.339 local terms energy: -56.413070 where: bonds (distance) C4'-P energy: -10.020 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 1.858 (S_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: 325 Temperature: 0.900000 Total energy: -232.385556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.385556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.538979 (E_RNA) where: Base-Base interactions energy: -152.483 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.449 local terms energy: -80.112995 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -17.483 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 325 Temperature: 0.964286 Total energy: -223.976145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.976145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.223706 (E_RNA) where: Base-Base interactions energy: -143.035 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.122 local terms energy: -82.036301 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.814 tors. eta vs tors. theta energy: -16.157 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.028571 Total energy: -226.604354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.604354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.918164 (E_RNA) where: Base-Base interactions energy: -147.311 where: short stacking energy: -64.616 Base-Backbone interact. energy: -0.150 local terms energy: -80.193943 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.092857 Total energy: -212.397677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.397677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.264817 (E_RNA) where: Base-Base interactions energy: -137.054 where: short stacking energy: -59.111 Base-Backbone interact. energy: -0.326 local terms energy: -76.611946 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.157143 Total energy: -190.500253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.500253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.281429 (E_RNA) where: Base-Base interactions energy: -122.258 where: short stacking energy: -43.557 Base-Backbone interact. energy: -0.848 local terms energy: -68.175229 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -15.316 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.221429 Total energy: -190.885224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.885224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.307910 (E_RNA) where: Base-Base interactions energy: -125.488 where: short stacking energy: -46.735 Base-Backbone interact. energy: -0.756 local terms energy: -65.064117 where: bonds (distance) C4'-P energy: -10.356 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -8.086 tors. eta vs tors. theta energy: -13.181 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.285714 Total energy: -153.508239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.508239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.266390 (E_RNA) where: Base-Base interactions energy: -102.813 where: short stacking energy: -47.173 Base-Backbone interact. energy: -0.349 local terms energy: -52.103981 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: 4.653 tors. eta vs tors. theta energy: -11.127 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -125.461565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.461565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.027796 (E_RNA) where: Base-Base interactions energy: -91.404 where: short stacking energy: -30.630 Base-Backbone interact. energy: -0.472 local terms energy: -41.152284 where: bonds (distance) C4'-P energy: -8.109 bonds (distance) P-C4' energy: -14.530 flat angles C4'-P-C4' energy: -7.222 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 0.810 Dist. restrs. and SS energy: 7.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -222.460100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.460100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.668260 (E_RNA) where: Base-Base interactions energy: -145.073 where: short stacking energy: -56.812 Base-Backbone interact. energy: -0.229 local terms energy: -79.443026 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.964286 Total energy: -222.131177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.131177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.337740 (E_RNA) where: Base-Base interactions energy: -144.093 where: short stacking energy: -60.351 Base-Backbone interact. energy: -0.096 local terms energy: -78.148268 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.028571 Total energy: -223.519945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.519945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.812456 (E_RNA) where: Base-Base interactions energy: -151.133 where: short stacking energy: -60.235 Base-Backbone interact. energy: -0.301 local terms energy: -72.397838 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -14.676 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -16.238 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 326 Temperature: 1.092857 Total energy: -227.451867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.451867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.076116 (E_RNA) where: Base-Base interactions energy: -150.546 where: short stacking energy: -62.746 Base-Backbone interact. energy: -0.308 local terms energy: -77.898594 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -14.383 flat angles P-C4'-P energy: -11.488 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.157143 Total energy: -210.350005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.350005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.853607 (E_RNA) where: Base-Base interactions energy: -139.856 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.640 local terms energy: -70.358024 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -14.833 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 326 Temperature: 1.221429 Total energy: -185.920484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.920484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.555654 (E_RNA) where: Base-Base interactions energy: -123.579 where: short stacking energy: -46.472 Base-Backbone interact. energy: -0.872 local terms energy: -62.104074 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -9.294 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.285714 Total energy: -153.945690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.945690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.446652 (E_RNA) where: Base-Base interactions energy: -99.383 where: short stacking energy: -31.561 Base-Backbone interact. energy: -1.268 local terms energy: -56.794835 where: bonds (distance) C4'-P energy: -16.839 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -7.932 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 3.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -141.682851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.682851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.309511 (E_RNA) where: Base-Base interactions energy: -94.198 where: short stacking energy: -39.387 Base-Backbone interact. energy: 0.808 local terms energy: -50.374884 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -13.703 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -5.018 tors. eta vs tors. theta energy: -8.442 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -220.564551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.564551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.770107 (E_RNA) where: Base-Base interactions energy: -142.725 where: short stacking energy: -52.955 Base-Backbone interact. energy: -0.192 local terms energy: -78.280953 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -17.705 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -10.136 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.964286 Total energy: -235.285262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.285262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.288296 (E_RNA) where: Base-Base interactions energy: -158.350 where: short stacking energy: -67.357 Base-Backbone interact. energy: 0.313 local terms energy: -77.282376 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 327 Temperature: 1.028571 Total energy: -220.658875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.658875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.078602 (E_RNA) where: Base-Base interactions energy: -143.504 where: short stacking energy: -62.439 Base-Backbone interact. energy: -0.156 local terms energy: -77.418672 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -18.453 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: 7 ===================================== Write number: 327 Temperature: 1.092857 Total energy: -198.128141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.128141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.630364 (E_RNA) where: Base-Base interactions energy: -136.364 where: short stacking energy: -55.222 Base-Backbone interact. energy: -0.256 local terms energy: -62.009875 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -5.897 tors. eta vs tors. theta energy: -13.689 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: 327 Temperature: 1.157143 Total energy: -225.094743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.094743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.362687 (E_RNA) where: Base-Base interactions energy: -146.736 where: short stacking energy: -65.714 Base-Backbone interact. energy: -0.234 local terms energy: -80.742487 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -21.710 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.221429 Total energy: -155.274032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.274032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.127798 (E_RNA) where: Base-Base interactions energy: -100.856 where: short stacking energy: -35.513 Base-Backbone interact. energy: -0.689 local terms energy: -57.582204 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -4.849 Dist. restrs. and SS energy: 3.854 (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: 6 ===================================== Write number: 327 Temperature: 1.285714 Total energy: -181.059175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.059175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.143726 (E_RNA) where: Base-Base interactions energy: -133.969 where: short stacking energy: -52.504 Base-Backbone interact. energy: -1.125 local terms energy: -46.050356 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -8.231 flat angles P-C4'-P energy: -8.073 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -155.390277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.390277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.350459 (E_RNA) where: Base-Base interactions energy: -104.213 where: short stacking energy: -49.345 Base-Backbone interact. energy: -0.265 local terms energy: -57.077721 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -249.923278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.923278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.085253 (E_RNA) where: Base-Base interactions energy: -162.233 where: short stacking energy: -74.125 Base-Backbone interact. energy: -0.320 local terms energy: -88.185984 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -19.711 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.964286 Total energy: -225.276780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.276780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.665405 (E_RNA) where: Base-Base interactions energy: -154.564 where: short stacking energy: -68.297 Base-Backbone interact. energy: -0.265 local terms energy: -71.120911 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.028571 Total energy: -222.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.818053 (E_RNA) where: Base-Base interactions energy: -144.602 where: short stacking energy: -64.495 Base-Backbone interact. energy: -0.142 local terms energy: -78.074033 where: bonds (distance) C4'-P energy: -12.494 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -19.979 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.092857 Total energy: -173.975901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.862194 (E_RNA) where: Base-Base interactions energy: -125.757 where: short stacking energy: -44.743 Base-Backbone interact. energy: -1.756 local terms energy: -47.349132 where: bonds (distance) C4'-P energy: -7.397 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -7.438 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -9.836 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 328 Temperature: 1.157143 Total energy: -200.943432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.943432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.283626 (E_RNA) where: Base-Base interactions energy: -132.085 where: short stacking energy: -52.743 Base-Backbone interact. energy: 0.548 local terms energy: -69.746199 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -13.880 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 328 Temperature: 1.221429 Total energy: -151.061950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.061950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.238856 (E_RNA) where: Base-Base interactions energy: -95.076 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.223 local terms energy: -60.939875 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.285714 Total energy: -145.557740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.557740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.297363 (E_RNA) where: Base-Base interactions energy: -98.127 where: short stacking energy: -32.432 Base-Backbone interact. energy: -0.426 local terms energy: -49.152501 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -10.646 flat angles C4'-P-C4' energy: -11.644 flat angles P-C4'-P energy: -5.565 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -171.354994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.354994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.642019 (E_RNA) where: Base-Base interactions energy: -118.874 where: short stacking energy: -45.106 Base-Backbone interact. energy: -0.835 local terms energy: -51.933196 where: bonds (distance) C4'-P energy: -7.095 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -10.531 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -245.599880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.599880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.885373 (E_RNA) where: Base-Base interactions energy: -156.746 where: short stacking energy: -71.655 Base-Backbone interact. energy: -0.218 local terms energy: -88.920401 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.964286 Total energy: -234.290996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.290996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.482760 (E_RNA) where: Base-Base interactions energy: -154.750 where: short stacking energy: -69.220 Base-Backbone interact. energy: -0.287 local terms energy: -80.013929 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.028571 Total energy: -227.505116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.505116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.706937 (E_RNA) where: Base-Base interactions energy: -143.432 where: short stacking energy: -59.635 Base-Backbone interact. energy: -0.237 local terms energy: -84.065509 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -15.337 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 329 Temperature: 1.092857 Total energy: -218.635138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.635138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.458486 (E_RNA) where: Base-Base interactions energy: -144.700 where: short stacking energy: -63.918 Base-Backbone interact. energy: -0.091 local terms energy: -74.667481 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -16.532 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 329 Temperature: 1.157143 Total energy: -184.374498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.374498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.059534 (E_RNA) where: Base-Base interactions energy: -118.517 where: short stacking energy: -38.179 Base-Backbone interact. energy: -1.927 local terms energy: -64.615011 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -7.671 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: 6, replica: 3 ===================================== Write number: 329 Temperature: 1.221429 Total energy: -169.243775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.243775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.882445 (E_RNA) where: Base-Base interactions energy: -106.820 where: short stacking energy: -41.436 Base-Backbone interact. energy: -0.780 local terms energy: -63.283134 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -14.156 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -10.444 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.285714 Total energy: -126.249021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.249021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.619272 (E_RNA) where: Base-Base interactions energy: -84.912 where: short stacking energy: -30.558 Base-Backbone interact. energy: -0.576 local terms energy: -46.131900 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -7.957 flat angles P-C4'-P energy: -3.617 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -163.919330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.919330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.656561 (E_RNA) where: Base-Base interactions energy: -103.840 where: short stacking energy: -35.853 Base-Backbone interact. energy: -0.914 local terms energy: -59.903250 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.182 flat angles C4'-P-C4' energy: -11.897 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -227.821323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.821323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.617305 (E_RNA) where: Base-Base interactions energy: -149.367 where: short stacking energy: -65.640 Base-Backbone interact. energy: -0.320 local terms energy: -78.930985 where: bonds (distance) C4'-P energy: -15.753 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -12.876 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.964286 Total energy: -242.838118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.838118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.238635 (E_RNA) where: Base-Base interactions energy: -155.731 where: short stacking energy: -72.308 Base-Backbone interact. energy: -0.239 local terms energy: -87.816785 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -22.577 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.028571 Total energy: -212.802754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.802754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.038394 (E_RNA) where: Base-Base interactions energy: -139.641 where: short stacking energy: -61.047 Base-Backbone interact. energy: -0.047 local terms energy: -73.693090 where: bonds (distance) C4'-P energy: -12.289 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 0.236 (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: 8 ===================================== Write number: 330 Temperature: 1.092857 Total energy: -212.009940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.009940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.077527 (E_RNA) where: Base-Base interactions energy: -145.348 where: short stacking energy: -54.979 Base-Backbone interact. energy: -0.558 local terms energy: -67.405088 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -12.626 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -14.251 Dist. restrs. and SS energy: 0.068 (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: 3 ===================================== Write number: 330 Temperature: 1.157143 Total energy: -181.560985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.560985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.351055 (E_RNA) where: Base-Base interactions energy: -116.249 where: short stacking energy: -39.939 Base-Backbone interact. energy: 0.730 local terms energy: -67.831869 where: bonds (distance) C4'-P energy: -10.448 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -12.774 Dist. restrs. and SS energy: 1.790 (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: 7 ===================================== Write number: 330 Temperature: 1.221429 Total energy: -185.316223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.316223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.443289 (E_RNA) where: Base-Base interactions energy: -133.328 where: short stacking energy: -47.714 Base-Backbone interact. energy: -0.507 local terms energy: -51.608045 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -9.638 flat angles C4'-P-C4' energy: -6.675 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -8.728 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.285714 Total energy: -180.033349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.033349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.148230 (E_RNA) where: Base-Base interactions energy: -116.662 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.494 local terms energy: -62.993129 where: bonds (distance) C4'-P energy: -10.951 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.214 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -14.093 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -128.548531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.548531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.926716 (E_RNA) where: Base-Base interactions energy: -80.511 where: short stacking energy: -23.272 Base-Backbone interact. energy: -0.803 local terms energy: -51.626382 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -12.854 flat angles P-C4'-P energy: -4.468 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -220.419496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.419496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.990733 (E_RNA) where: Base-Base interactions energy: -145.353 where: short stacking energy: -59.885 Base-Backbone interact. energy: -0.094 local terms energy: -76.020389 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.964286 Total energy: -237.049959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.049959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.090526 (E_RNA) where: Base-Base interactions energy: -155.101 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.321 local terms energy: -83.406116 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.041 (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: 5 ===================================== Write number: 331 Temperature: 1.028571 Total energy: -222.245329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.245329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.954599 (E_RNA) where: Base-Base interactions energy: -148.618 where: short stacking energy: -58.075 Base-Backbone interact. energy: -0.053 local terms energy: -74.283517 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -10.754 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.092857 Total energy: -181.921635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.921635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.788754 (E_RNA) where: Base-Base interactions energy: -125.007 where: short stacking energy: -46.841 Base-Backbone interact. energy: 2.467 local terms energy: -62.616351 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: -8.189 Dist. restrs. and SS energy: 2.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.157143 Total energy: -210.383301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.383301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.039975 (E_RNA) where: Base-Base interactions energy: -139.190 where: short stacking energy: -59.751 Base-Backbone interact. energy: -0.116 local terms energy: -71.733981 where: bonds (distance) C4'-P energy: -10.878 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -17.312 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.221429 Total energy: -205.498954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.498954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.792196 (E_RNA) where: Base-Base interactions energy: -137.324 where: short stacking energy: -43.721 Base-Backbone interact. energy: -1.148 local terms energy: -67.320173 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -11.266 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.285714 Total energy: -166.794947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.794947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.038302 (E_RNA) where: Base-Base interactions energy: -102.725 where: short stacking energy: -40.279 Base-Backbone interact. energy: -0.737 local terms energy: -64.575941 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -8.698 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -130.702122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.702122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.535573 (E_RNA) where: Base-Base interactions energy: -97.676 where: short stacking energy: -33.729 Base-Backbone interact. energy: -0.653 local terms energy: -34.436800 where: bonds (distance) C4'-P energy: -7.309 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -6.859 flat angles P-C4'-P energy: -0.293 tors. eta vs tors. theta energy: -5.495 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -235.952075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.952075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.328360 (E_RNA) where: Base-Base interactions energy: -154.283 where: short stacking energy: -68.392 Base-Backbone interact. energy: -0.360 local terms energy: -81.958833 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -19.832 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 332 Temperature: 0.964286 Total energy: -208.619754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.619754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.748872 (E_RNA) where: Base-Base interactions energy: -145.500 where: short stacking energy: -60.594 Base-Backbone interact. energy: -0.280 local terms energy: -62.968756 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -12.391 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: 332 Temperature: 1.028571 Total energy: -216.358230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.358230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.542367 (E_RNA) where: Base-Base interactions energy: -144.500 where: short stacking energy: -54.059 Base-Backbone interact. energy: -0.146 local terms energy: -71.896633 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -13.225 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.092857 Total energy: -182.436472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.436472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.876525 (E_RNA) where: Base-Base interactions energy: -124.472 where: short stacking energy: -38.855 Base-Backbone interact. energy: -1.163 local terms energy: -61.639004 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -10.447 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -12.033 Dist. restrs. and SS energy: 3.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.157143 Total energy: -208.333253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.333253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.319323 (E_RNA) where: Base-Base interactions energy: -136.693 where: short stacking energy: -54.423 Base-Backbone interact. energy: -0.451 local terms energy: -72.372424 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -16.566 Dist. restrs. and SS energy: 0.986 (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: 7 ===================================== Write number: 332 Temperature: 1.221429 Total energy: -185.128894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.128894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.462658 (E_RNA) where: Base-Base interactions energy: -126.065 where: short stacking energy: -39.814 Base-Backbone interact. energy: -1.076 local terms energy: -58.322372 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -12.006 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 332 Temperature: 1.285714 Total energy: -160.465566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.465566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.911780 (E_RNA) where: Base-Base interactions energy: -107.507 where: short stacking energy: -37.769 Base-Backbone interact. energy: -0.504 local terms energy: -52.900646 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -10.797 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -5.183 tors. eta vs tors. theta energy: -9.057 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -141.343829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.343829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.963295 (E_RNA) where: Base-Base interactions energy: -81.587 where: short stacking energy: -26.373 Base-Backbone interact. energy: -0.777 local terms energy: -64.039670 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 4.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -234.808424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.808424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.973305 (E_RNA) where: Base-Base interactions energy: -155.971 where: short stacking energy: -68.097 Base-Backbone interact. energy: -0.303 local terms energy: -79.258778 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.964286 Total energy: -225.280698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.280698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.506933 (E_RNA) where: Base-Base interactions energy: -145.529 where: short stacking energy: -59.245 Base-Backbone interact. energy: -0.458 local terms energy: -79.520309 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -14.513 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -15.740 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 333 Temperature: 1.028571 Total energy: -203.577135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.577135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.577135 (E_RNA) where: Base-Base interactions energy: -135.082 where: short stacking energy: -47.403 Base-Backbone interact. energy: -0.341 local terms energy: -68.858547 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -16.788 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.092857 Total energy: -213.365671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.365671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.112158 (E_RNA) where: Base-Base interactions energy: -136.772 where: short stacking energy: -57.833 Base-Backbone interact. energy: -0.054 local terms energy: -77.286246 where: bonds (distance) C4'-P energy: -14.258 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.157143 Total energy: -185.522497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.522497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.909152 (E_RNA) where: Base-Base interactions energy: -120.667 where: short stacking energy: -39.506 Base-Backbone interact. energy: -1.918 local terms energy: -63.323782 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -13.471 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -7.657 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 333 Temperature: 1.221429 Total energy: -163.051976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.051976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.583904 (E_RNA) where: Base-Base interactions energy: -112.437 where: short stacking energy: -43.316 Base-Backbone interact. energy: -0.417 local terms energy: -51.729956 where: bonds (distance) C4'-P energy: -9.984 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -6.717 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.285714 Total energy: -160.136513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.136513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.541465 (E_RNA) where: Base-Base interactions energy: -110.388 where: short stacking energy: -38.709 Base-Backbone interact. energy: -1.512 local terms energy: -49.641723 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -7.708 flat angles P-C4'-P energy: -5.699 tors. eta vs tors. theta energy: -2.519 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: 8, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -140.524659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.524659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.678444 (E_RNA) where: Base-Base interactions energy: -92.734 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.543 local terms energy: -53.472460 where: bonds (distance) C4'-P energy: -8.714 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -6.925 Dist. restrs. and SS energy: 6.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -236.683771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.683771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.829748 (E_RNA) where: Base-Base interactions energy: -150.489 where: short stacking energy: -62.556 Base-Backbone interact. energy: -0.292 local terms energy: -86.048227 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.964286 Total energy: -234.518533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.518533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.671386 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -62.018 Base-Backbone interact. energy: -0.270 local terms energy: -84.791041 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -19.538 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.028571 Total energy: -224.400136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.400136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.533445 (E_RNA) where: Base-Base interactions energy: -146.883 where: short stacking energy: -62.070 Base-Backbone interact. energy: 1.141 local terms energy: -79.145434 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.441 flat angles C4'-P-C4' energy: -12.537 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.133 (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: 1 ===================================== Write number: 334 Temperature: 1.092857 Total energy: -210.890717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.890717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.904230 (E_RNA) where: Base-Base interactions energy: -141.607 where: short stacking energy: -61.995 Base-Backbone interact. energy: -0.151 local terms energy: -71.126003 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -12.761 tors. eta vs tors. theta energy: -13.359 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.157143 Total energy: -177.159374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.159374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.977024 (E_RNA) where: Base-Base interactions energy: -110.714 where: short stacking energy: -39.061 Base-Backbone interact. energy: -0.779 local terms energy: -66.483428 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -12.999 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -7.919 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: 3 ===================================== Write number: 334 Temperature: 1.221429 Total energy: -180.390351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.390351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.432515 (E_RNA) where: Base-Base interactions energy: -126.652 where: short stacking energy: -47.250 Base-Backbone interact. energy: -1.202 local terms energy: -53.641180 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -11.945 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -9.768 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.285714 Total energy: -138.960159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.960159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.636551 (E_RNA) where: Base-Base interactions energy: -93.177 where: short stacking energy: -39.785 Base-Backbone interact. energy: -0.507 local terms energy: -55.016283 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -3.645 tors. eta vs tors. theta energy: -6.440 Dist. restrs. and SS energy: 9.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -151.868206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.868206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.489219 (E_RNA) where: Base-Base interactions energy: -97.138 where: short stacking energy: -33.676 Base-Backbone interact. energy: -0.589 local terms energy: -58.762532 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: -8.047 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -238.715154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.715154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.084187 (E_RNA) where: Base-Base interactions energy: -153.877 where: short stacking energy: -68.432 Base-Backbone interact. energy: -0.183 local terms energy: -85.024663 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -19.744 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: 8 ===================================== Write number: 335 Temperature: 0.964286 Total energy: -236.049573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.049573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.388167 (E_RNA) where: Base-Base interactions energy: -156.372 where: short stacking energy: -67.151 Base-Backbone interact. energy: 0.535 local terms energy: -80.580531 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -16.698 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.339 (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: 335 Temperature: 1.028571 Total energy: -219.016049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.016049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.132003 (E_RNA) where: Base-Base interactions energy: -140.540 where: short stacking energy: -54.869 Base-Backbone interact. energy: -0.288 local terms energy: -80.483597 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.092857 Total energy: -179.951548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.951548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.473457 (E_RNA) where: Base-Base interactions energy: -115.366 where: short stacking energy: -40.851 Base-Backbone interact. energy: -0.641 local terms energy: -64.466532 where: bonds (distance) C4'-P energy: -10.721 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -16.581 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -7.316 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: 1 ===================================== Write number: 335 Temperature: 1.157143 Total energy: -186.939249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.939249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.099087 (E_RNA) where: Base-Base interactions energy: -130.177 where: short stacking energy: -49.980 Base-Backbone interact. energy: -0.477 local terms energy: -57.406838 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -8.448 flat angles P-C4'-P energy: -6.507 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.221429 Total energy: -186.800919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.800919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.321169 (E_RNA) where: Base-Base interactions energy: -120.089 where: short stacking energy: -41.189 Base-Backbone interact. energy: -1.423 local terms energy: -65.808542 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -16.215 flat angles C4'-P-C4' energy: -10.968 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 335 Temperature: 1.285714 Total energy: -118.183965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.183965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.509449 (E_RNA) where: Base-Base interactions energy: -73.278 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.170 local terms energy: -59.197935 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -2.599 Dist. restrs. and SS energy: 14.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -123.665253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.665253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.961773 (E_RNA) where: Base-Base interactions energy: -65.839 where: short stacking energy: -21.598 Base-Backbone interact. energy: -0.002 local terms energy: -65.120901 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -11.912 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 7.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -231.921669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.921669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.165488 (E_RNA) where: Base-Base interactions energy: -152.792 where: short stacking energy: -64.372 Base-Backbone interact. energy: -0.194 local terms energy: -80.180208 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.964286 Total energy: -247.241176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.241176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.637219 (E_RNA) where: Base-Base interactions energy: -157.159 where: short stacking energy: -72.861 Base-Backbone interact. energy: -0.400 local terms energy: -90.412124 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -18.727 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -13.222 tors. eta vs tors. theta energy: -22.945 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.028571 Total energy: -229.487213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.487213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.090990 (E_RNA) where: Base-Base interactions energy: -151.721 where: short stacking energy: -59.570 Base-Backbone interact. energy: -0.270 local terms energy: -81.044467 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -19.848 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.945 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 336 Temperature: 1.092857 Total energy: -186.946416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.946416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.680611 (E_RNA) where: Base-Base interactions energy: -124.381 where: short stacking energy: -52.444 Base-Backbone interact. energy: -0.429 local terms energy: -64.800323 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -15.245 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -7.997 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.929 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.157143 Total energy: -186.258243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.258243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.579715 (E_RNA) where: Base-Base interactions energy: -120.178 where: short stacking energy: -49.009 Base-Backbone interact. energy: -1.225 local terms energy: -66.241621 where: bonds (distance) C4'-P energy: -11.019 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -13.255 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.221429 Total energy: -193.378304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.378304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.675201 (E_RNA) where: Base-Base interactions energy: -132.455 where: short stacking energy: -54.380 Base-Backbone interact. energy: -0.106 local terms energy: -61.113831 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -5.766 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 336 Temperature: 1.285714 Total energy: -132.774956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.774956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.223697 (E_RNA) where: Base-Base interactions energy: -78.745 where: short stacking energy: -32.639 Base-Backbone interact. energy: -0.613 local terms energy: -57.865186 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -12.759 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -128.425039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.425039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.476939 (E_RNA) where: Base-Base interactions energy: -72.772 where: short stacking energy: -27.858 Base-Backbone interact. energy: -1.051 local terms energy: -60.144086 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -13.635 tors. eta vs tors. theta energy: -3.421 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -237.320751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.320751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.337241 (E_RNA) where: Base-Base interactions energy: -155.835 where: short stacking energy: -70.225 Base-Backbone interact. energy: -0.281 local terms energy: -81.226677 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.964286 Total energy: -236.073856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.073856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.319241 (E_RNA) where: Base-Base interactions energy: -149.429 where: short stacking energy: -67.500 Base-Backbone interact. energy: -0.116 local terms energy: -86.848047 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -22.240 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.028571 Total energy: -223.398209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.398209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.706576 (E_RNA) where: Base-Base interactions energy: -145.958 where: short stacking energy: -62.875 Base-Backbone interact. energy: 1.309 local terms energy: -80.490422 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -19.550 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.092857 Total energy: -187.947991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.947991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.025989 (E_RNA) where: Base-Base interactions energy: -123.710 where: short stacking energy: -51.307 Base-Backbone interact. energy: -1.777 local terms energy: -63.539175 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -12.588 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -12.215 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: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.157143 Total energy: -184.167667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.167667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.518250 (E_RNA) where: Base-Base interactions energy: -121.118 where: short stacking energy: -47.192 Base-Backbone interact. energy: -0.450 local terms energy: -63.576770 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -6.568 tors. eta vs tors. theta energy: -8.177 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.221429 Total energy: -194.269100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.269100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.841157 (E_RNA) where: Base-Base interactions energy: -127.783 where: short stacking energy: -54.261 Base-Backbone interact. energy: -0.215 local terms energy: -67.177389 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.285714 Total energy: -126.606681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.606681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.283316 (E_RNA) where: Base-Base interactions energy: -80.585 where: short stacking energy: -27.769 Base-Backbone interact. energy: -0.458 local terms energy: -52.240653 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -13.987 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -0.582 Dist. restrs. and SS energy: 6.677 (S_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: 337 Temperature: 1.350000 Total energy: -103.747241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.747241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.036092 (E_RNA) where: Base-Base interactions energy: -73.434 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.384 local terms energy: -41.218432 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -7.855 flat angles P-C4'-P energy: -2.790 tors. eta vs tors. theta energy: -8.188 Dist. restrs. and SS energy: 11.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -249.508201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.508201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.700744 (E_RNA) where: Base-Base interactions energy: -159.852 where: short stacking energy: -72.764 Base-Backbone interact. energy: -0.417 local terms energy: -91.391846 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.960 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.964286 Total energy: -219.615544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.615544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.753170 (E_RNA) where: Base-Base interactions energy: -140.482 where: short stacking energy: -55.924 Base-Backbone interact. energy: 0.599 local terms energy: -79.870296 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -13.650 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.028571 Total energy: -222.754420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.754420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.754420 (E_RNA) where: Base-Base interactions energy: -146.697 where: short stacking energy: -64.831 Base-Backbone interact. energy: -0.248 local terms energy: -76.292199 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -20.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.092857 Total energy: -188.336863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.481170 (E_RNA) where: Base-Base interactions energy: -115.515 where: short stacking energy: -50.403 Base-Backbone interact. energy: -0.374 local terms energy: -73.747192 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.157143 Total energy: -180.663431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.663431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.815901 (E_RNA) where: Base-Base interactions energy: -119.251 where: short stacking energy: -48.961 Base-Backbone interact. energy: -0.233 local terms energy: -62.829042 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 338 Temperature: 1.221429 Total energy: -174.789958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.789958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.813632 (E_RNA) where: Base-Base interactions energy: -114.015 where: short stacking energy: -39.483 Base-Backbone interact. energy: -0.552 local terms energy: -62.851586 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -9.940 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 338 Temperature: 1.285714 Total energy: -154.475355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.475355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.975376 (E_RNA) where: Base-Base interactions energy: -108.242 where: short stacking energy: -41.006 Base-Backbone interact. energy: -0.576 local terms energy: -47.157527 where: bonds (distance) C4'-P energy: -9.802 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -121.055686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.055686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.173781 (E_RNA) where: Base-Base interactions energy: -70.954 where: short stacking energy: -18.032 Base-Backbone interact. energy: -1.200 local terms energy: -53.019512 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -3.693 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -236.161316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.161316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.622216 (E_RNA) where: Base-Base interactions energy: -155.667 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.407 local terms energy: -83.170699 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -12.876 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.622 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.964286 Total energy: -229.697601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.697601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.760137 (E_RNA) where: Base-Base interactions energy: -151.491 where: short stacking energy: -70.878 Base-Backbone interact. energy: -0.240 local terms energy: -81.633351 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -20.810 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 339 Temperature: 1.028571 Total energy: -206.068369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.068369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.169073 (E_RNA) where: Base-Base interactions energy: -142.771 where: short stacking energy: -57.636 Base-Backbone interact. energy: -0.198 local terms energy: -65.389646 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -10.081 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -13.397 Dist. restrs. and SS energy: 2.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.092857 Total energy: -201.897900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.897900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.751036 (E_RNA) where: Base-Base interactions energy: -129.543 where: short stacking energy: -53.111 Base-Backbone interact. energy: -0.203 local terms energy: -73.661436 where: bonds (distance) C4'-P energy: -12.680 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.157143 Total energy: -186.648852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.648852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.474712 (E_RNA) where: Base-Base interactions energy: -121.243 where: short stacking energy: -42.591 Base-Backbone interact. energy: -0.488 local terms energy: -66.744258 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -13.992 flat angles C4'-P-C4' energy: -11.176 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -13.265 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.221429 Total energy: -155.382605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.382605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.463305 (E_RNA) where: Base-Base interactions energy: -98.111 where: short stacking energy: -35.350 Base-Backbone interact. energy: 2.119 local terms energy: -62.470884 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -11.364 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -7.433 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.285714 Total energy: -161.032345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.032345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.104713 (E_RNA) where: Base-Base interactions energy: -110.435 where: short stacking energy: -39.200 Base-Backbone interact. energy: -0.318 local terms energy: -53.482119 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -5.542 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -125.836872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.836872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.672399 (E_RNA) where: Base-Base interactions energy: -83.166 where: short stacking energy: -30.767 Base-Backbone interact. energy: -0.174 local terms energy: -51.333089 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -10.683 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 8.836 (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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -228.520587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.520587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.534441 (E_RNA) where: Base-Base interactions energy: -150.277 where: short stacking energy: -63.926 Base-Backbone interact. energy: 1.252 local terms energy: -81.115547 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -20.910 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.964286 Total energy: -234.467633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.467633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.540573 (E_RNA) where: Base-Base interactions energy: -155.160 where: short stacking energy: -63.992 Base-Backbone interact. energy: -0.158 local terms energy: -79.650078 where: bonds (distance) C4'-P energy: -14.245 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.028571 Total energy: -216.053707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.053707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.753253 (E_RNA) where: Base-Base interactions energy: -146.684 where: short stacking energy: -62.033 Base-Backbone interact. energy: 0.844 local terms energy: -71.373358 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -7.423 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.460 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 340 Temperature: 1.092857 Total energy: -210.903827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.903827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.527193 (E_RNA) where: Base-Base interactions energy: -144.022 where: short stacking energy: -55.721 Base-Backbone interact. energy: -0.029 local terms energy: -67.475994 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -10.375 tors. eta vs tors. theta energy: -14.846 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 340 Temperature: 1.157143 Total energy: -167.582713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.582713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.298012 (E_RNA) where: Base-Base interactions energy: -111.106 where: short stacking energy: -43.855 Base-Backbone interact. energy: -0.033 local terms energy: -58.284546 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -13.468 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.221429 Total energy: -182.417988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.417988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.924986 (E_RNA) where: Base-Base interactions energy: -119.927 where: short stacking energy: -43.239 Base-Backbone interact. energy: -1.561 local terms energy: -62.436997 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -10.981 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -7.594 tors. eta vs tors. theta energy: -12.782 Dist. restrs. and SS energy: 1.507 (S_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: 340 Temperature: 1.285714 Total energy: -152.343858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.343858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.551955 (E_RNA) where: Base-Base interactions energy: -100.227 where: short stacking energy: -35.179 Base-Backbone interact. energy: -0.499 local terms energy: -53.825860 where: bonds (distance) C4'-P energy: -14.584 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 2.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -119.078704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.078704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.734740 (E_RNA) where: Base-Base interactions energy: -90.883 where: short stacking energy: -42.723 Base-Backbone interact. energy: 0.313 local terms energy: -46.418033 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -6.151 tors. eta vs tors. theta energy: -3.356 Dist. restrs. and SS energy: 17.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -222.938616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.938616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.121297 (E_RNA) where: Base-Base interactions energy: -150.806 where: short stacking energy: -68.820 Base-Backbone interact. energy: -0.233 local terms energy: -73.323158 where: bonds (distance) C4'-P energy: -8.139 bonds (distance) P-C4' energy: -13.801 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -22.331 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.964286 Total energy: -209.909473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.909473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.127050 (E_RNA) where: Base-Base interactions energy: -142.260 where: short stacking energy: -53.883 Base-Backbone interact. energy: 0.672 local terms energy: -70.176265 where: bonds (distance) C4'-P energy: -9.350 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -8.861 tors. eta vs tors. theta energy: -15.670 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.028571 Total energy: -218.454472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.454472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.539851 (E_RNA) where: Base-Base interactions energy: -142.501 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.137 local terms energy: -76.357945 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -14.224 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.085 (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: 5 ===================================== Write number: 341 Temperature: 1.092857 Total energy: -204.643984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.643984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.122310 (E_RNA) where: Base-Base interactions energy: -135.414 where: short stacking energy: -52.640 Base-Backbone interact. energy: -0.311 local terms energy: -70.397362 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -14.580 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.157143 Total energy: -176.568334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.568334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.227626 (E_RNA) where: Base-Base interactions energy: -110.815 where: short stacking energy: -41.870 Base-Backbone interact. energy: -0.221 local terms energy: -69.192223 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -10.947 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.221429 Total energy: -180.183348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.183348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.448117 (E_RNA) where: Base-Base interactions energy: -115.771 where: short stacking energy: -39.462 Base-Backbone interact. energy: -0.325 local terms energy: -64.351712 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -9.482 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -12.011 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.285714 Total energy: -175.232825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.232825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.733510 (E_RNA) where: Base-Base interactions energy: -119.996 where: short stacking energy: -36.466 Base-Backbone interact. energy: -0.803 local terms energy: -55.934655 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -6.426 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -90.377928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.377928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.641766 (E_RNA) where: Base-Base interactions energy: -66.125 where: short stacking energy: -21.196 Base-Backbone interact. energy: 0.561 local terms energy: -34.077867 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -7.990 flat angles C4'-P-C4' energy: -3.917 flat angles P-C4'-P energy: -11.425 tors. eta vs tors. theta energy: 2.772 Dist. restrs. and SS energy: 9.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -231.979619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.979619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.462592 (E_RNA) where: Base-Base interactions energy: -145.484 where: short stacking energy: -64.558 Base-Backbone interact. energy: -0.046 local terms energy: -89.124370 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -20.752 Dist. restrs. and SS energy: 1.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.964286 Total energy: -231.484973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.484973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.191705 (E_RNA) where: Base-Base interactions energy: -151.852 where: short stacking energy: -63.662 Base-Backbone interact. energy: -0.086 local terms energy: -80.254466 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -14.600 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: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.028571 Total energy: -220.519874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.519874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.875156 (E_RNA) where: Base-Base interactions energy: -140.115 where: short stacking energy: -59.774 Base-Backbone interact. energy: -0.590 local terms energy: -81.190164 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 342 Temperature: 1.092857 Total energy: -216.205321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.205321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.513810 (E_RNA) where: Base-Base interactions energy: -140.069 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.117 local terms energy: -76.328147 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -12.340 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: 3 ===================================== Write number: 342 Temperature: 1.157143 Total energy: -184.779325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.779325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.067261 (E_RNA) where: Base-Base interactions energy: -114.637 where: short stacking energy: -40.878 Base-Backbone interact. energy: -0.550 local terms energy: -69.879993 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -10.706 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -10.168 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 342 Temperature: 1.221429 Total energy: -167.839907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.839907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.049382 (E_RNA) where: Base-Base interactions energy: -105.213 where: short stacking energy: -42.299 Base-Backbone interact. energy: -0.524 local terms energy: -65.312683 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -14.389 flat angles P-C4'-P energy: -2.964 tors. eta vs tors. theta energy: -11.860 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 342 Temperature: 1.285714 Total energy: -161.673446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.673446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.489904 (E_RNA) where: Base-Base interactions energy: -104.306 where: short stacking energy: -38.909 Base-Backbone interact. energy: 0.521 local terms energy: -58.704971 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -7.948 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -11.658 Dist. restrs. and SS energy: 0.816 (S_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: 342 Temperature: 1.350000 Total energy: -96.830784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.830784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.428640 (E_RNA) where: Base-Base interactions energy: -49.900 where: short stacking energy: -17.410 Base-Backbone interact. energy: -0.557 local terms energy: -56.971325 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.062 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 10.598 (S_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: 343 Temperature: 0.900000 Total energy: -233.664524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.664524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.999222 (E_RNA) where: Base-Base interactions energy: -151.446 where: short stacking energy: -68.096 Base-Backbone interact. energy: -0.108 local terms energy: -83.915133 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -19.544 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.470 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.964286 Total energy: -221.624637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.624637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.851642 (E_RNA) where: Base-Base interactions energy: -140.994 where: short stacking energy: -61.204 Base-Backbone interact. energy: 0.154 local terms energy: -81.011477 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -13.870 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: 1 ===================================== Write number: 343 Temperature: 1.028571 Total energy: -216.916647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.916647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.018743 (E_RNA) where: Base-Base interactions energy: -141.799 where: short stacking energy: -59.949 Base-Backbone interact. energy: -0.238 local terms energy: -74.981222 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -14.512 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -15.779 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.092857 Total energy: -195.074362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.074362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.949836 (E_RNA) where: Base-Base interactions energy: -122.336 where: short stacking energy: -52.015 Base-Backbone interact. energy: -0.773 local terms energy: -72.840925 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.157143 Total energy: -209.456368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.456368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.648104 (E_RNA) where: Base-Base interactions energy: -137.590 where: short stacking energy: -51.820 Base-Backbone interact. energy: -0.212 local terms energy: -71.937163 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -13.739 Dist. restrs. and SS energy: 0.192 (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: 6 ===================================== Write number: 343 Temperature: 1.221429 Total energy: -161.935634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.935634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.773375 (E_RNA) where: Base-Base interactions energy: -107.777 where: short stacking energy: -37.388 Base-Backbone interact. energy: -0.201 local terms energy: -56.834242 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -7.936 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 2.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.285714 Total energy: -179.640565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.640565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.355711 (E_RNA) where: Base-Base interactions energy: -124.699 where: short stacking energy: -48.939 Base-Backbone interact. energy: -0.298 local terms energy: -56.359388 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -8.816 Dist. restrs. and SS energy: 1.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -108.973347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.973347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.880221 (E_RNA) where: Base-Base interactions energy: -64.811 where: short stacking energy: -22.686 Base-Backbone interact. energy: 1.111 local terms energy: -50.180115 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -12.155 flat angles P-C4'-P energy: -7.326 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 4.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -227.754350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.754350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.106729 (E_RNA) where: Base-Base interactions energy: -145.985 where: short stacking energy: -59.723 Base-Backbone interact. energy: -0.436 local terms energy: -81.685522 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.964286 Total energy: -225.890629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.890629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.973488 (E_RNA) where: Base-Base interactions energy: -150.491 where: short stacking energy: -63.173 Base-Backbone interact. energy: -0.283 local terms energy: -76.457261 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.083 (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: 1 ===================================== Write number: 344 Temperature: 1.028571 Total energy: -210.587708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.587708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.279210 (E_RNA) where: Base-Base interactions energy: -131.785 where: short stacking energy: -50.506 Base-Backbone interact. energy: -0.128 local terms energy: -79.366193 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -13.261 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: 3 ===================================== Write number: 344 Temperature: 1.092857 Total energy: -170.700862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.700862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.024238 (E_RNA) where: Base-Base interactions energy: -112.964 where: short stacking energy: -42.147 Base-Backbone interact. energy: -1.070 local terms energy: -57.990469 where: bonds (distance) C4'-P energy: -11.574 bonds (distance) P-C4' energy: -14.294 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -4.733 Dist. restrs. and SS energy: 1.323 (S_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: 344 Temperature: 1.157143 Total energy: -209.719332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.719332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.663132 (E_RNA) where: Base-Base interactions energy: -145.333 where: short stacking energy: -61.143 Base-Backbone interact. energy: 1.525 local terms energy: -67.623355 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -8.544 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -19.156 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 344 Temperature: 1.221429 Total energy: -175.050731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.050731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.311492 (E_RNA) where: Base-Base interactions energy: -115.987 where: short stacking energy: -43.520 Base-Backbone interact. energy: -0.437 local terms energy: -60.886997 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -11.763 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 2.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 344 Temperature: 1.285714 Total energy: -185.184701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.184701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.388466 (E_RNA) where: Base-Base interactions energy: -118.964 where: short stacking energy: -42.978 Base-Backbone interact. energy: -0.536 local terms energy: -65.888360 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -10.998 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -158.868202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.868202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.307263 (E_RNA) where: Base-Base interactions energy: -110.418 where: short stacking energy: -34.023 Base-Backbone interact. energy: -0.765 local terms energy: -49.123980 where: bonds (distance) C4'-P energy: -5.997 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -8.180 flat angles P-C4'-P energy: -3.175 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -225.112997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.112997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.416683 (E_RNA) where: Base-Base interactions energy: -141.854 where: short stacking energy: -57.304 Base-Backbone interact. energy: -0.400 local terms energy: -83.162227 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.964286 Total energy: -223.962995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.962995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.449629 (E_RNA) where: Base-Base interactions energy: -152.880 where: short stacking energy: -64.613 Base-Backbone interact. energy: -0.083 local terms energy: -71.486749 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.028571 Total energy: -218.800345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.800345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.846892 (E_RNA) where: Base-Base interactions energy: -147.797 where: short stacking energy: -57.049 Base-Backbone interact. energy: 1.337 local terms energy: -73.541345 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -19.271 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.092857 Total energy: -179.691170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.691170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.649943 (E_RNA) where: Base-Base interactions energy: -124.139 where: short stacking energy: -44.237 Base-Backbone interact. energy: -1.187 local terms energy: -55.324354 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -10.432 flat angles P-C4'-P energy: -7.187 tors. eta vs tors. theta energy: -9.909 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 345 Temperature: 1.157143 Total energy: -182.553353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.553353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.509372 (E_RNA) where: Base-Base interactions energy: -117.836 where: short stacking energy: -42.320 Base-Backbone interact. energy: 0.051 local terms energy: -65.913140 where: bonds (distance) C4'-P energy: -10.216 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -13.984 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 345 Temperature: 1.221429 Total energy: -178.592758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.592758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.045737 (E_RNA) where: Base-Base interactions energy: -119.298 where: short stacking energy: -51.897 Base-Backbone interact. energy: -0.453 local terms energy: -62.519823 where: bonds (distance) C4'-P energy: -9.675 bonds (distance) P-C4' energy: -12.014 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -12.673 Dist. restrs. and SS energy: 3.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.285714 Total energy: -174.437025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.437025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.241339 (E_RNA) where: Base-Base interactions energy: -115.641 where: short stacking energy: -39.529 Base-Backbone interact. energy: -0.268 local terms energy: -61.863393 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -11.264 flat angles P-C4'-P energy: -5.011 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.531 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -170.229685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.229685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.704590 (E_RNA) where: Base-Base interactions energy: -118.927 where: short stacking energy: -45.980 Base-Backbone interact. energy: 1.577 local terms energy: -54.353877 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -3.915 flat angles P-C4'-P energy: -8.359 tors. eta vs tors. theta energy: -13.336 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -228.669117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.669117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.805464 (E_RNA) where: Base-Base interactions energy: -148.037 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.129 local terms energy: -80.640134 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -18.208 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: 2 ===================================== Write number: 346 Temperature: 0.964286 Total energy: -218.222044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.222044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.321995 (E_RNA) where: Base-Base interactions energy: -147.511 where: short stacking energy: -62.892 Base-Backbone interact. energy: -0.218 local terms energy: -70.592473 where: bonds (distance) C4'-P energy: -13.081 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -11.442 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -15.995 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 346 Temperature: 1.028571 Total energy: -212.129467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.129467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.292434 (E_RNA) where: Base-Base interactions energy: -134.038 where: short stacking energy: -54.197 Base-Backbone interact. energy: -0.175 local terms energy: -79.225626 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -17.335 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.163 (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: 3 ===================================== Write number: 346 Temperature: 1.092857 Total energy: -174.927730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.927730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.977276 (E_RNA) where: Base-Base interactions energy: -117.892 where: short stacking energy: -38.115 Base-Backbone interact. energy: -1.076 local terms energy: -57.008633 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -4.245 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -11.671 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.157143 Total energy: -190.465894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.465894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.825005 (E_RNA) where: Base-Base interactions energy: -126.697 where: short stacking energy: -55.247 Base-Backbone interact. energy: -0.640 local terms energy: -64.487998 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 346 Temperature: 1.221429 Total energy: -199.883455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.883455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.475615 (E_RNA) where: Base-Base interactions energy: -126.981 where: short stacking energy: -44.141 Base-Backbone interact. energy: -0.055 local terms energy: -73.440148 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -17.256 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.285714 Total energy: -179.536567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.536567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.073695 (E_RNA) where: Base-Base interactions energy: -122.568 where: short stacking energy: -40.678 Base-Backbone interact. energy: -0.713 local terms energy: -56.792393 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -12.965 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -5.909 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -162.198522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.198522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.122590 (E_RNA) where: Base-Base interactions energy: -110.672 where: short stacking energy: -36.368 Base-Backbone interact. energy: -0.988 local terms energy: -52.600594 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: -5.627 Dist. restrs. and SS energy: 1.924 (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: 347 Temperature: 0.900000 Total energy: -225.324062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.324062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.723879 (E_RNA) where: Base-Base interactions energy: -149.865 where: short stacking energy: -61.355 Base-Backbone interact. energy: -0.178 local terms energy: -75.679957 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -16.347 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.964286 Total energy: -228.612559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.612559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.997126 (E_RNA) where: Base-Base interactions energy: -148.738 where: short stacking energy: -65.779 Base-Backbone interact. energy: 4.109 local terms energy: -87.757680 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -18.051 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -19.411 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 347 Temperature: 1.028571 Total energy: -205.912700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.912700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.084463 (E_RNA) where: Base-Base interactions energy: -138.391 where: short stacking energy: -53.814 Base-Backbone interact. energy: -0.056 local terms energy: -67.637385 where: bonds (distance) C4'-P energy: -10.662 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -13.957 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.092857 Total energy: -197.933993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.933993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.204221 (E_RNA) where: Base-Base interactions energy: -130.374 where: short stacking energy: -48.785 Base-Backbone interact. energy: -0.873 local terms energy: -66.957729 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -15.381 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -10.433 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: 3 ===================================== Write number: 347 Temperature: 1.157143 Total energy: -174.615458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.615458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.192019 (E_RNA) where: Base-Base interactions energy: -117.687 where: short stacking energy: -42.881 Base-Backbone interact. energy: -1.074 local terms energy: -60.431022 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -2.741 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 4.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 347 Temperature: 1.221429 Total energy: -182.487093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.487093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.900944 (E_RNA) where: Base-Base interactions energy: -119.235 where: short stacking energy: -43.680 Base-Backbone interact. energy: -1.438 local terms energy: -62.227713 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -12.003 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -8.950 tors. eta vs tors. theta energy: -10.587 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.285714 Total energy: -202.410853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.410853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.207226 (E_RNA) where: Base-Base interactions energy: -129.175 where: short stacking energy: -54.474 Base-Backbone interact. energy: -0.114 local terms energy: -73.917894 where: bonds (distance) C4'-P energy: -12.609 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -17.419 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: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -169.303696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.303696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.439789 (E_RNA) where: Base-Base interactions energy: -109.089 where: short stacking energy: -38.364 Base-Backbone interact. energy: 0.316 local terms energy: -62.384647 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -226.434355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.434355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.756902 (E_RNA) where: Base-Base interactions energy: -155.913 where: short stacking energy: -68.099 Base-Backbone interact. energy: -0.283 local terms energy: -71.403845 where: bonds (distance) C4'-P energy: -9.457 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -16.561 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.964286 Total energy: -228.300874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.300874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.348869 (E_RNA) where: Base-Base interactions energy: -149.033 where: short stacking energy: -71.395 Base-Backbone interact. energy: -0.206 local terms energy: -82.771283 where: bonds (distance) C4'-P energy: -10.514 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -20.604 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.661 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.028571 Total energy: -195.848897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.848897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.275520 (E_RNA) where: Base-Base interactions energy: -133.051 where: short stacking energy: -53.659 Base-Backbone interact. energy: 0.197 local terms energy: -63.559941 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -13.343 Dist. restrs. and SS energy: 0.427 (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: 6 ===================================== Write number: 348 Temperature: 1.092857 Total energy: -184.759501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.759501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.356583 (E_RNA) where: Base-Base interactions energy: -124.539 where: short stacking energy: -46.992 Base-Backbone interact. energy: -0.767 local terms energy: -61.050871 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -15.686 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -12.336 Dist. restrs. and SS energy: 1.597 (S_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: 348 Temperature: 1.157143 Total energy: -181.007203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.007203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.067741 (E_RNA) where: Base-Base interactions energy: -123.361 where: short stacking energy: -44.694 Base-Backbone interact. energy: -1.112 local terms energy: -56.595137 where: bonds (distance) C4'-P energy: -9.152 bonds (distance) P-C4' energy: -16.493 flat angles C4'-P-C4' energy: -11.534 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.221429 Total energy: -150.924511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.924511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.466393 (E_RNA) where: Base-Base interactions energy: -101.995 where: short stacking energy: -36.800 Base-Backbone interact. energy: 0.100 local terms energy: -54.571024 where: bonds (distance) C4'-P energy: -10.618 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -11.965 flat angles P-C4'-P energy: -8.240 tors. eta vs tors. theta energy: -8.243 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: 7, replica: 4 ===================================== Write number: 348 Temperature: 1.285714 Total energy: -196.338390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.338390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.559641 (E_RNA) where: Base-Base interactions energy: -130.950 where: short stacking energy: -53.116 Base-Backbone interact. energy: -1.069 local terms energy: -64.988986 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -13.921 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -174.925402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.925402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.920340 (E_RNA) where: Base-Base interactions energy: -110.876 where: short stacking energy: -43.216 Base-Backbone interact. energy: -0.933 local terms energy: -66.683710 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -7.949 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -231.877015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.877015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.177478 (E_RNA) where: Base-Base interactions energy: -149.098 where: short stacking energy: -62.612 Base-Backbone interact. energy: -0.273 local terms energy: -82.806567 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.964286 Total energy: -225.983743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.983743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.312308 (E_RNA) where: Base-Base interactions energy: -149.377 where: short stacking energy: -65.419 Base-Backbone interact. energy: -0.353 local terms energy: -80.623576 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -18.866 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.041 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.028571 Total energy: -213.064049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.064049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.472578 (E_RNA) where: Base-Base interactions energy: -134.372 where: short stacking energy: -55.175 Base-Backbone interact. energy: -0.163 local terms energy: -79.836020 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -17.192 flat angles C4'-P-C4' energy: -14.915 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -18.296 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.092857 Total energy: -191.291872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.291872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.666764 (E_RNA) where: Base-Base interactions energy: -129.657 where: short stacking energy: -50.810 Base-Backbone interact. energy: -0.740 local terms energy: -61.269624 where: bonds (distance) C4'-P energy: -7.130 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -10.429 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.157143 Total energy: -187.553880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.553880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.638217 (E_RNA) where: Base-Base interactions energy: -127.547 where: short stacking energy: -50.012 Base-Backbone interact. energy: -0.656 local terms energy: -60.224497 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -11.937 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -11.928 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.221429 Total energy: -193.540571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.540571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.648218 (E_RNA) where: Base-Base interactions energy: -131.800 where: short stacking energy: -48.570 Base-Backbone interact. energy: 0.776 local terms energy: -62.624351 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -13.524 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -11.663 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.285714 Total energy: -153.752560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.752560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.126505 (E_RNA) where: Base-Base interactions energy: -99.914 where: short stacking energy: -33.324 Base-Backbone interact. energy: 1.402 local terms energy: -59.999533 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -7.705 Dist. restrs. and SS energy: 4.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -167.294463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.294463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.328157 (E_RNA) where: Base-Base interactions energy: -106.292 where: short stacking energy: -31.343 Base-Backbone interact. energy: -0.253 local terms energy: -63.599217 where: bonds (distance) C4'-P energy: -9.325 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -231.729616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.729616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.109557 (E_RNA) where: Base-Base interactions energy: -158.518 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.436 local terms energy: -74.764899 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -21.070 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.964286 Total energy: -219.193039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.193039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.276123 (E_RNA) where: Base-Base interactions energy: -139.026 where: short stacking energy: -53.483 Base-Backbone interact. energy: -0.288 local terms energy: -79.961750 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -17.252 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.028571 Total energy: -201.851575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.851575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.573273 (E_RNA) where: Base-Base interactions energy: -140.522 where: short stacking energy: -58.900 Base-Backbone interact. energy: -0.445 local terms energy: -61.605961 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -12.101 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -11.329 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.092857 Total energy: -214.090045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.090045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.522070 (E_RNA) where: Base-Base interactions energy: -142.645 where: short stacking energy: -60.007 Base-Backbone interact. energy: -0.161 local terms energy: -71.880265 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -15.046 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.157143 Total energy: -201.044930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.044930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.215070 (E_RNA) where: Base-Base interactions energy: -132.539 where: short stacking energy: -53.242 Base-Backbone interact. energy: -0.379 local terms energy: -68.297135 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.221429 Total energy: -182.092613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.092613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.712718 (E_RNA) where: Base-Base interactions energy: -116.691 where: short stacking energy: -41.961 Base-Backbone interact. energy: -0.631 local terms energy: -65.389929 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -8.330 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.285714 Total energy: -143.476896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.476896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.541901 (E_RNA) where: Base-Base interactions energy: -100.295 where: short stacking energy: -36.541 Base-Backbone interact. energy: -0.704 local terms energy: -43.542962 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -8.506 flat angles C4'-P-C4' energy: -9.151 flat angles P-C4'-P energy: -4.696 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -175.935007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.935007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.202556 (E_RNA) where: Base-Base interactions energy: -122.940 where: short stacking energy: -52.734 Base-Backbone interact. energy: -0.573 local terms energy: -55.275993 where: bonds (distance) C4'-P energy: -8.249 bonds (distance) P-C4' energy: -7.258 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -229.077968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.077968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.250012 (E_RNA) where: Base-Base interactions energy: -150.376 where: short stacking energy: -63.631 Base-Backbone interact. energy: -0.254 local terms energy: -81.256886 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.636 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.964286 Total energy: -223.429282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.429282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.633616 (E_RNA) where: Base-Base interactions energy: -151.569 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.018 local terms energy: -72.282247 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.425 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.028571 Total energy: -202.334088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.334088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.481591 (E_RNA) where: Base-Base interactions energy: -141.152 where: short stacking energy: -55.468 Base-Backbone interact. energy: -1.675 local terms energy: -59.654084 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -13.806 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -11.082 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.092857 Total energy: -222.059085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.059085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.634546 (E_RNA) where: Base-Base interactions energy: -146.822 where: short stacking energy: -66.147 Base-Backbone interact. energy: -0.229 local terms energy: -75.733121 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -19.055 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.157143 Total energy: -194.826539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.826539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.014908 (E_RNA) where: Base-Base interactions energy: -130.611 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.667 local terms energy: -63.737385 where: bonds (distance) C4'-P energy: -15.596 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -7.949 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.221429 Total energy: -184.123051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.123051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.659308 (E_RNA) where: Base-Base interactions energy: -116.519 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.798 local terms energy: -67.342033 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -6.396 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 351 Temperature: 1.285714 Total energy: -128.758285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.758285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.857986 (E_RNA) where: Base-Base interactions energy: -80.253 where: short stacking energy: -29.386 Base-Backbone interact. energy: -1.130 local terms energy: -51.475370 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -10.272 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -2.002 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -139.716108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.716108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.156661 (E_RNA) where: Base-Base interactions energy: -86.872 where: short stacking energy: -37.403 Base-Backbone interact. energy: -0.501 local terms energy: -59.237874 where: bonds (distance) C4'-P energy: -13.135 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -4.792 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -7.777 Dist. restrs. and SS energy: 6.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -229.126227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.126227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.158012 (E_RNA) where: Base-Base interactions energy: -156.593 where: short stacking energy: -73.317 Base-Backbone interact. energy: 1.712 local terms energy: -79.028270 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -15.329 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -23.887 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.751 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 352 Temperature: 0.964286 Total energy: -226.900992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.900992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.924178 (E_RNA) where: Base-Base interactions energy: -143.707 where: short stacking energy: -50.801 Base-Backbone interact. energy: 0.547 local terms energy: -83.763669 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.028571 Total energy: -215.433626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.433626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.927581 (E_RNA) where: Base-Base interactions energy: -135.476 where: short stacking energy: -62.034 Base-Backbone interact. energy: -0.137 local terms energy: -82.576026 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -19.449 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.092857 Total energy: -204.779182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.779182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.310361 (E_RNA) where: Base-Base interactions energy: -133.335 where: short stacking energy: -54.105 Base-Backbone interact. energy: -0.387 local terms energy: -71.588994 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -12.987 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -15.198 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: 4 ===================================== Write number: 352 Temperature: 1.157143 Total energy: -190.970676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.970676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.512480 (E_RNA) where: Base-Base interactions energy: -123.368 where: short stacking energy: -43.109 Base-Backbone interact. energy: -0.205 local terms energy: -69.410661 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -11.056 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.221429 Total energy: -177.683619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.683619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.042498 (E_RNA) where: Base-Base interactions energy: -123.022 where: short stacking energy: -45.091 Base-Backbone interact. energy: -0.720 local terms energy: -54.300289 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -5.359 tors. eta vs tors. theta energy: -12.490 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.285714 Total energy: -157.768213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.768213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.375704 (E_RNA) where: Base-Base interactions energy: -95.780 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.110 local terms energy: -64.732692 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -8.165 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -111.181427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.181427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.940870 (E_RNA) where: Base-Base interactions energy: -67.775 where: short stacking energy: -20.404 Base-Backbone interact. energy: -0.574 local terms energy: -53.592672 where: bonds (distance) C4'-P energy: -7.765 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 10.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -234.488432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.488432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.676700 (E_RNA) where: Base-Base interactions energy: -151.535 where: short stacking energy: -65.478 Base-Backbone interact. energy: -0.423 local terms energy: -85.922048 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.204 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.964286 Total energy: -226.837340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.837340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.901681 (E_RNA) where: Base-Base interactions energy: -149.315 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.134 local terms energy: -77.452221 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -15.607 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 353 Temperature: 1.028571 Total energy: -213.847969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.847969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.697132 (E_RNA) where: Base-Base interactions energy: -140.165 where: short stacking energy: -56.458 Base-Backbone interact. energy: 0.401 local terms energy: -77.749766 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.092857 Total energy: -202.059119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.059119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.372871 (E_RNA) where: Base-Base interactions energy: -134.070 where: short stacking energy: -55.501 Base-Backbone interact. energy: -0.048 local terms energy: -68.255502 where: bonds (distance) C4'-P energy: -10.645 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.157143 Total energy: -195.078117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.078117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.766490 (E_RNA) where: Base-Base interactions energy: -124.474 where: short stacking energy: -52.521 Base-Backbone interact. energy: 0.074 local terms energy: -73.683106 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -6.674 tors. eta vs tors. theta energy: -16.933 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.316 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.221429 Total energy: -188.084562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.084562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.572472 (E_RNA) where: Base-Base interactions energy: -120.749 where: short stacking energy: -42.238 Base-Backbone interact. energy: -0.060 local terms energy: -68.013648 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -10.680 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -13.099 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.285714 Total energy: -152.902576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.902576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.838150 (E_RNA) where: Base-Base interactions energy: -110.685 where: short stacking energy: -43.243 Base-Backbone interact. energy: -0.207 local terms energy: -45.802965 where: bonds (distance) C4'-P energy: -9.252 bonds (distance) P-C4' energy: -10.970 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -7.990 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -109.884568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.884568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.973797 (E_RNA) where: Base-Base interactions energy: -76.152 where: short stacking energy: -24.275 Base-Backbone interact. energy: -0.604 local terms energy: -44.218104 where: bonds (distance) C4'-P energy: -7.593 bonds (distance) P-C4' energy: -9.388 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 11.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -241.007095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.007095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.233450 (E_RNA) where: Base-Base interactions energy: -154.990 where: short stacking energy: -68.663 Base-Backbone interact. energy: -0.348 local terms energy: -89.325220 where: bonds (distance) C4'-P energy: -17.861 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.430 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.964286 Total energy: -225.307051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.307051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.100456 (E_RNA) where: Base-Base interactions energy: -151.377 where: short stacking energy: -66.405 Base-Backbone interact. energy: -0.412 local terms energy: -74.311087 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -13.147 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -20.795 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: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.028571 Total energy: -217.424572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.424572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.699513 (E_RNA) where: Base-Base interactions energy: -151.265 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.219 local terms energy: -67.405748 where: bonds (distance) C4'-P energy: -7.007 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -13.099 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.191 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 354 Temperature: 1.092857 Total energy: -200.420665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.420665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.959086 (E_RNA) where: Base-Base interactions energy: -127.338 where: short stacking energy: -46.898 Base-Backbone interact. energy: -0.363 local terms energy: -73.257466 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.157143 Total energy: -186.643239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.643239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.897396 (E_RNA) where: Base-Base interactions energy: -122.385 where: short stacking energy: -41.915 Base-Backbone interact. energy: -0.475 local terms energy: -64.037590 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -13.765 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -10.736 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.221429 Total energy: -191.798074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.798074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.272404 (E_RNA) where: Base-Base interactions energy: -128.597 where: short stacking energy: -50.783 Base-Backbone interact. energy: -0.720 local terms energy: -64.606262 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -14.150 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.285714 Total energy: -109.845754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.845754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.091447 (E_RNA) where: Base-Base interactions energy: -67.461 where: short stacking energy: -24.533 Base-Backbone interact. energy: -0.418 local terms energy: -51.212363 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -12.263 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 9.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -115.954694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.954694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.360273 (E_RNA) where: Base-Base interactions energy: -79.872 where: short stacking energy: -29.337 Base-Backbone interact. energy: -0.492 local terms energy: -42.452789 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -7.360 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 5.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -230.906539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.906539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.050853 (E_RNA) where: Base-Base interactions energy: -148.698 where: short stacking energy: -61.223 Base-Backbone interact. energy: -0.133 local terms energy: -86.355092 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -19.969 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.135 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.964286 Total energy: -234.058788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.058788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.732552 (E_RNA) where: Base-Base interactions energy: -156.635 where: short stacking energy: -68.189 Base-Backbone interact. energy: -0.412 local terms energy: -77.689334 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.028571 Total energy: -213.087327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.087327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.261205 (E_RNA) where: Base-Base interactions energy: -139.679 where: short stacking energy: -56.998 Base-Backbone interact. energy: 0.317 local terms energy: -75.616551 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.174 (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: 6 ===================================== Write number: 355 Temperature: 1.092857 Total energy: -197.801707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.801707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.828539 (E_RNA) where: Base-Base interactions energy: -126.632 where: short stacking energy: -49.541 Base-Backbone interact. energy: -0.181 local terms energy: -73.016049 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -12.708 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.157143 Total energy: -202.781932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.781932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.314870 (E_RNA) where: Base-Base interactions energy: -126.526 where: short stacking energy: -50.952 Base-Backbone interact. energy: 0.036 local terms energy: -76.825287 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -19.796 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -13.371 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.221429 Total energy: -133.681518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.681518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.174742 (E_RNA) where: Base-Base interactions energy: -75.864 where: short stacking energy: -20.554 Base-Backbone interact. energy: -2.227 local terms energy: -63.083410 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 7.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.285714 Total energy: -162.702782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.702782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.472135 (E_RNA) where: Base-Base interactions energy: -112.126 where: short stacking energy: -44.584 Base-Backbone interact. energy: -0.714 local terms energy: -50.632249 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -9.038 flat angles P-C4'-P energy: -6.094 tors. eta vs tors. theta energy: -12.443 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -132.236707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.236707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.163752 (E_RNA) where: Base-Base interactions energy: -84.066 where: short stacking energy: -36.953 Base-Backbone interact. energy: -0.226 local terms energy: -55.816412 where: bonds (distance) C4'-P energy: -17.712 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -8.126 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.944 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -245.242635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.242635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.593773 (E_RNA) where: Base-Base interactions energy: -152.776 where: short stacking energy: -66.457 Base-Backbone interact. energy: -0.059 local terms energy: -92.758691 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -11.633 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.964286 Total energy: -230.705994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.705994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.637813 (E_RNA) where: Base-Base interactions energy: -148.209 where: short stacking energy: -67.838 Base-Backbone interact. energy: -0.470 local terms energy: -83.634254 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 356 Temperature: 1.028571 Total energy: -205.358081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.358081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.838721 (E_RNA) where: Base-Base interactions energy: -129.815 where: short stacking energy: -53.800 Base-Backbone interact. energy: -0.864 local terms energy: -75.159372 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 356 Temperature: 1.092857 Total energy: -197.113577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.113577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.638240 (E_RNA) where: Base-Base interactions energy: -130.271 where: short stacking energy: -52.364 Base-Backbone interact. energy: -0.084 local terms energy: -68.420322 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -8.451 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -17.519 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.157143 Total energy: -192.079748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.079748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.614446 (E_RNA) where: Base-Base interactions energy: -128.633 where: short stacking energy: -46.758 Base-Backbone interact. energy: 0.579 local terms energy: -64.560683 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -10.528 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -8.958 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.221429 Total energy: -128.545522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.545522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.554316 (E_RNA) where: Base-Base interactions energy: -83.798 where: short stacking energy: -37.442 Base-Backbone interact. energy: -0.208 local terms energy: -52.548643 where: bonds (distance) C4'-P energy: -7.589 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -11.401 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -6.927 Dist. restrs. and SS energy: 8.009 (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: 4 ===================================== Write number: 356 Temperature: 1.285714 Total energy: -166.205235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.205235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.550503 (E_RNA) where: Base-Base interactions energy: -118.105 where: short stacking energy: -42.159 Base-Backbone interact. energy: -0.592 local terms energy: -48.852642 where: bonds (distance) C4'-P energy: -11.521 bonds (distance) P-C4' energy: -9.286 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -122.001493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.001493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.162754 (E_RNA) where: Base-Base interactions energy: -73.285 where: short stacking energy: -24.414 Base-Backbone interact. energy: -0.329 local terms energy: -54.845735 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -4.058 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -243.589244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.589244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.245779 (E_RNA) where: Base-Base interactions energy: -158.797 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.115 local terms energy: -85.333406 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -21.279 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.964286 Total energy: -219.152990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.152990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.813785 (E_RNA) where: Base-Base interactions energy: -142.710 where: short stacking energy: -56.838 Base-Backbone interact. energy: 0.047 local terms energy: -77.150603 where: bonds (distance) C4'-P energy: -17.779 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -8.552 tors. eta vs tors. theta energy: -14.352 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: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.028571 Total energy: -220.383347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.383347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.683819 (E_RNA) where: Base-Base interactions energy: -145.596 where: short stacking energy: -57.788 Base-Backbone interact. energy: -0.624 local terms energy: -77.851128 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -8.496 tors. eta vs tors. theta energy: -19.320 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.092857 Total energy: -204.568255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.568255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.720579 (E_RNA) where: Base-Base interactions energy: -139.465 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.967 local terms energy: -64.288827 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 357 Temperature: 1.157143 Total energy: -202.723362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.723362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.045722 (E_RNA) where: Base-Base interactions energy: -127.509 where: short stacking energy: -43.409 Base-Backbone interact. energy: -0.528 local terms energy: -77.976312 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.968 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.221429 Total energy: -192.511915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.511915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.402108 (E_RNA) where: Base-Base interactions energy: -127.577 where: short stacking energy: -48.199 Base-Backbone interact. energy: 0.641 local terms energy: -67.475247 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -16.570 flat angles C4'-P-C4' energy: -12.026 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -12.513 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.285714 Total energy: -149.255475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.255475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.843406 (E_RNA) where: Base-Base interactions energy: -99.986 where: short stacking energy: -32.430 Base-Backbone interact. energy: -1.503 local terms energy: -51.353700 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -9.706 flat angles C4'-P-C4' energy: -13.108 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -8.646 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -149.187329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.187329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.914397 (E_RNA) where: Base-Base interactions energy: -100.541 where: short stacking energy: -32.290 Base-Backbone interact. energy: -0.066 local terms energy: -50.307752 where: bonds (distance) C4'-P energy: -9.840 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -7.625 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 1.727 (S_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: 358 Temperature: 0.900000 Total energy: -239.232392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.232392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.570864 (E_RNA) where: Base-Base interactions energy: -157.474 where: short stacking energy: -64.646 Base-Backbone interact. energy: -0.184 local terms energy: -81.912457 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -9.063 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 358 Temperature: 0.964286 Total energy: -209.368020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.368020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.038571 (E_RNA) where: Base-Base interactions energy: -142.188 where: short stacking energy: -58.543 Base-Backbone interact. energy: -0.071 local terms energy: -67.780427 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -7.219 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -10.889 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.028571 Total energy: -222.924296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.924296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.135414 (E_RNA) where: Base-Base interactions energy: -142.186 where: short stacking energy: -54.730 Base-Backbone interact. energy: -0.537 local terms energy: -81.750321 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.092857 Total energy: -199.288083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.288083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.672366 (E_RNA) where: Base-Base interactions energy: -129.799 where: short stacking energy: -45.916 Base-Backbone interact. energy: -0.451 local terms energy: -69.422233 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.157143 Total energy: -195.600426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.600426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.897491 (E_RNA) where: Base-Base interactions energy: -126.655 where: short stacking energy: -49.614 Base-Backbone interact. energy: -0.408 local terms energy: -69.495631 where: bonds (distance) C4'-P energy: -11.415 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -14.271 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -11.230 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 358 Temperature: 1.221429 Total energy: -201.367347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.367347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.394089 (E_RNA) where: Base-Base interactions energy: -132.739 where: short stacking energy: -56.437 Base-Backbone interact. energy: 0.913 local terms energy: -73.461347 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -11.137 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.893 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.285714 Total energy: -159.799874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.799874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.719530 (E_RNA) where: Base-Base interactions energy: -99.751 where: short stacking energy: -53.034 Base-Backbone interact. energy: -0.345 local terms energy: -62.047625 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -12.691 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -135.970714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.970714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.868591 (E_RNA) where: Base-Base interactions energy: -91.342 where: short stacking energy: -29.870 Base-Backbone interact. energy: -0.811 local terms energy: -50.075713 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -7.413 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 5.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -232.034840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.034840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.248343 (E_RNA) where: Base-Base interactions energy: -155.320 where: short stacking energy: -64.230 Base-Backbone interact. energy: -0.239 local terms energy: -76.689271 where: bonds (distance) C4'-P energy: -12.009 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -17.065 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: 2 ===================================== Write number: 359 Temperature: 0.964286 Total energy: -220.756335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.756335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.981797 (E_RNA) where: Base-Base interactions energy: -148.055 where: short stacking energy: -65.764 Base-Backbone interact. energy: -0.276 local terms energy: -74.299466 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.649 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 359 Temperature: 1.028571 Total energy: -201.927102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.927102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.296541 (E_RNA) where: Base-Base interactions energy: -134.673 where: short stacking energy: -52.026 Base-Backbone interact. energy: -0.469 local terms energy: -67.154035 where: bonds (distance) C4'-P energy: -8.883 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -16.006 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.092857 Total energy: -194.182637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.182637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.059967 (E_RNA) where: Base-Base interactions energy: -127.416 where: short stacking energy: -48.812 Base-Backbone interact. energy: -0.897 local terms energy: -68.746785 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -10.076 Dist. restrs. and SS energy: 2.877 (S_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: 359 Temperature: 1.157143 Total energy: -209.847348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.847348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.283969 (E_RNA) where: Base-Base interactions energy: -142.764 where: short stacking energy: -57.505 Base-Backbone interact. energy: -0.381 local terms energy: -67.138989 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -10.698 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 359 Temperature: 1.221429 Total energy: -202.564636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.564636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.067492 (E_RNA) where: Base-Base interactions energy: -138.683 where: short stacking energy: -56.204 Base-Backbone interact. energy: -0.121 local terms energy: -66.991019 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -10.273 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.285714 Total energy: -148.922501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.922501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.946550 (E_RNA) where: Base-Base interactions energy: -95.989 where: short stacking energy: -39.476 Base-Backbone interact. energy: 2.971 local terms energy: -59.697256 where: bonds (distance) C4'-P energy: -10.680 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -5.567 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.769 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -122.545749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.545749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.436745 (E_RNA) where: Base-Base interactions energy: -76.943 where: short stacking energy: -28.432 Base-Backbone interact. energy: -0.252 local terms energy: -49.241590 where: bonds (distance) C4'-P energy: -11.063 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -12.309 flat angles P-C4'-P energy: -6.985 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 3.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -238.373069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.373069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.445230 (E_RNA) where: Base-Base interactions energy: -158.201 where: short stacking energy: -66.227 Base-Backbone interact. energy: 1.786 local terms energy: -82.030637 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -15.347 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.964286 Total energy: -226.315752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.315752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.583342 (E_RNA) where: Base-Base interactions energy: -146.700 where: short stacking energy: -62.023 Base-Backbone interact. energy: -0.307 local terms energy: -82.132406 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -15.384 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.028571 Total energy: -200.645977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.645977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.156867 (E_RNA) where: Base-Base interactions energy: -137.449 where: short stacking energy: -54.254 Base-Backbone interact. energy: -0.624 local terms energy: -63.083560 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -7.237 tors. eta vs tors. theta energy: -13.467 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.092857 Total energy: -197.987867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.987867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.033395 (E_RNA) where: Base-Base interactions energy: -130.889 where: short stacking energy: -49.781 Base-Backbone interact. energy: -0.329 local terms energy: -66.816100 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.157143 Total energy: -200.509941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.509941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.926243 (E_RNA) where: Base-Base interactions energy: -133.190 where: short stacking energy: -56.922 Base-Backbone interact. energy: 0.883 local terms energy: -68.971009 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -14.483 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 360 Temperature: 1.221429 Total energy: -195.369413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.369413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.040232 (E_RNA) where: Base-Base interactions energy: -124.036 where: short stacking energy: -55.927 Base-Backbone interact. energy: -0.644 local terms energy: -71.359757 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -11.451 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: 5 ===================================== Write number: 360 Temperature: 1.285714 Total energy: -145.911562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.911562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.979375 (E_RNA) where: Base-Base interactions energy: -108.355 where: short stacking energy: -37.657 Base-Backbone interact. energy: -0.302 local terms energy: -41.901794 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -13.776 flat angles C4'-P-C4' energy: -8.843 flat angles P-C4'-P energy: -5.683 tors. eta vs tors. theta energy: 1.103 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -127.736130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.736130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.713995 (E_RNA) where: Base-Base interactions energy: -78.408 where: short stacking energy: -24.679 Base-Backbone interact. energy: -0.551 local terms energy: -53.755405 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -4.864 tors. eta vs tors. theta energy: -4.878 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: 361 Temperature: 0.900000 Total energy: -231.282858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.282858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.682585 (E_RNA) where: Base-Base interactions energy: -152.652 where: short stacking energy: -63.623 Base-Backbone interact. energy: -0.169 local terms energy: -79.510029 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -18.327 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -15.905 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.964286 Total energy: -229.747301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.747301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.025302 (E_RNA) where: Base-Base interactions energy: -153.010 where: short stacking energy: -68.631 Base-Backbone interact. energy: -0.349 local terms energy: -78.631060 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -19.145 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.965 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.028571 Total energy: -203.717392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.717392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.936447 (E_RNA) where: Base-Base interactions energy: -138.696 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.647 local terms energy: -64.592723 where: bonds (distance) C4'-P energy: -7.981 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -6.058 tors. eta vs tors. theta energy: -14.420 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.092857 Total energy: -210.382502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.382502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.455135 (E_RNA) where: Base-Base interactions energy: -138.679 where: short stacking energy: -54.062 Base-Backbone interact. energy: -0.313 local terms energy: -71.463372 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -6.461 tors. eta vs tors. theta energy: -20.330 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.157143 Total energy: -188.269731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.269731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.489161 (E_RNA) where: Base-Base interactions energy: -128.594 where: short stacking energy: -46.498 Base-Backbone interact. energy: -0.407 local terms energy: -59.843826 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -13.737 flat angles P-C4'-P energy: -4.895 tors. eta vs tors. theta energy: -12.749 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.221429 Total energy: -189.078308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.078308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.784221 (E_RNA) where: Base-Base interactions energy: -119.629 where: short stacking energy: -45.989 Base-Backbone interact. energy: -0.830 local terms energy: -69.324561 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -13.118 flat angles P-C4'-P energy: -7.188 tors. eta vs tors. theta energy: -14.185 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: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.285714 Total energy: -137.788835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.788835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.638946 (E_RNA) where: Base-Base interactions energy: -90.920 where: short stacking energy: -36.310 Base-Backbone interact. energy: 2.419 local terms energy: -53.440377 where: bonds (distance) C4'-P energy: -8.833 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -13.678 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -8.965 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -141.265417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.265417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.362869 (E_RNA) where: Base-Base interactions energy: -84.649 where: short stacking energy: -30.067 Base-Backbone interact. energy: -0.636 local terms energy: -58.077918 where: bonds (distance) C4'-P energy: -12.545 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -241.385986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.385986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.435833 (E_RNA) where: Base-Base interactions energy: -168.099 where: short stacking energy: -73.695 Base-Backbone interact. energy: -0.364 local terms energy: -76.093497 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -21.350 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.120 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 362 Temperature: 0.964286 Total energy: -229.842893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.842893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.178895 (E_RNA) where: Base-Base interactions energy: -162.314 where: short stacking energy: -66.587 Base-Backbone interact. energy: -0.273 local terms energy: -67.591723 where: bonds (distance) C4'-P energy: -11.935 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -14.460 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 362 Temperature: 1.028571 Total energy: -221.299141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.299141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.485914 (E_RNA) where: Base-Base interactions energy: -141.789 where: short stacking energy: -60.935 Base-Backbone interact. energy: -0.477 local terms energy: -79.220472 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -12.845 tors. eta vs tors. theta energy: -20.035 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.092857 Total energy: -208.685809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.685809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.297589 (E_RNA) where: Base-Base interactions energy: -133.968 where: short stacking energy: -57.165 Base-Backbone interact. energy: -0.617 local terms energy: -74.712488 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -13.004 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 362 Temperature: 1.157143 Total energy: -186.441254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.441254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.619580 (E_RNA) where: Base-Base interactions energy: -131.155 where: short stacking energy: -51.795 Base-Backbone interact. energy: -0.309 local terms energy: -56.155892 where: bonds (distance) C4'-P energy: -11.342 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.166 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -13.011 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.221429 Total energy: -183.392722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.392722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.259430 (E_RNA) where: Base-Base interactions energy: -118.502 where: short stacking energy: -42.128 Base-Backbone interact. energy: -0.344 local terms energy: -65.413333 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -13.520 flat angles C4'-P-C4' energy: -14.561 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -9.248 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: 7, replica: 5 ===================================== Write number: 362 Temperature: 1.285714 Total energy: -165.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.638872 (E_RNA) where: Base-Base interactions energy: -110.780 where: short stacking energy: -42.259 Base-Backbone interact. energy: 0.265 local terms energy: -58.123392 where: bonds (distance) C4'-P energy: -10.839 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -6.886 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -150.469460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.469460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.950737 (E_RNA) where: Base-Base interactions energy: -103.372 where: short stacking energy: -36.212 Base-Backbone interact. energy: -0.290 local terms energy: -51.289017 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -14.041 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -3.757 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -238.360018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.360018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.405046 (E_RNA) where: Base-Base interactions energy: -160.110 where: short stacking energy: -74.216 Base-Backbone interact. energy: -0.481 local terms energy: -80.175056 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -20.189 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 363 Temperature: 0.964286 Total energy: -224.473215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.473215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.765022 (E_RNA) where: Base-Base interactions energy: -145.787 where: short stacking energy: -60.602 Base-Backbone interact. energy: 0.148 local terms energy: -79.125688 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -17.974 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: 1 ===================================== Write number: 363 Temperature: 1.028571 Total energy: -224.144716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.144716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.384105 (E_RNA) where: Base-Base interactions energy: -144.609 where: short stacking energy: -59.620 Base-Backbone interact. energy: 0.051 local terms energy: -79.825789 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -17.918 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.092857 Total energy: -203.180571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.180571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.209897 (E_RNA) where: Base-Base interactions energy: -132.523 where: short stacking energy: -54.161 Base-Backbone interact. energy: -0.158 local terms energy: -71.528797 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.035 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 1.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.157143 Total energy: -202.787224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.787224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.547088 (E_RNA) where: Base-Base interactions energy: -135.925 where: short stacking energy: -57.584 Base-Backbone interact. energy: 0.621 local terms energy: -68.243196 where: bonds (distance) C4'-P energy: -12.521 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -14.109 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.221429 Total energy: -194.251297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.251297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.546500 (E_RNA) where: Base-Base interactions energy: -119.252 where: short stacking energy: -49.838 Base-Backbone interact. energy: -0.358 local terms energy: -74.936884 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 363 Temperature: 1.285714 Total energy: -164.212097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.212097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.867475 (E_RNA) where: Base-Base interactions energy: -100.622 where: short stacking energy: -43.254 Base-Backbone interact. energy: 0.111 local terms energy: -66.355857 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.142 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -7.694 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: 3 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -145.147118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.147118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.412330 (E_RNA) where: Base-Base interactions energy: -100.188 where: short stacking energy: -37.579 Base-Backbone interact. energy: -1.165 local terms energy: -49.070066 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -10.830 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -5.420 Dist. restrs. and SS energy: 5.265 (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: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -233.095215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.095215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.387420 (E_RNA) where: Base-Base interactions energy: -159.878 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.573 local terms energy: -73.786572 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -9.818 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.964286 Total energy: -215.621288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.621288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.715959 (E_RNA) where: Base-Base interactions energy: -137.416 where: short stacking energy: -55.506 Base-Backbone interact. energy: -0.145 local terms energy: -78.154848 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 364 Temperature: 1.028571 Total energy: -211.948575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.948575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.224718 (E_RNA) where: Base-Base interactions energy: -135.653 where: short stacking energy: -52.216 Base-Backbone interact. energy: -0.180 local terms energy: -76.648607 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.092857 Total energy: -190.951416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.951416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.097556 (E_RNA) where: Base-Base interactions energy: -129.506 where: short stacking energy: -45.855 Base-Backbone interact. energy: -0.711 local terms energy: -60.879896 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -1.810 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.157143 Total energy: -188.643345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.643345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.811260 (E_RNA) where: Base-Base interactions energy: -120.945 where: short stacking energy: -43.199 Base-Backbone interact. energy: -0.669 local terms energy: -67.197541 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -12.461 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: 6 ===================================== Write number: 364 Temperature: 1.221429 Total energy: -194.488403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.488403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.976294 (E_RNA) where: Base-Base interactions energy: -131.833 where: short stacking energy: -49.702 Base-Backbone interact. energy: 0.025 local terms energy: -63.168474 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -10.997 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.285714 Total energy: -155.316122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.316122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.861924 (E_RNA) where: Base-Base interactions energy: -108.334 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.581 local terms energy: -48.946411 where: bonds (distance) C4'-P energy: -12.937 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -4.862 flat angles P-C4'-P energy: -4.583 tors. eta vs tors. theta energy: -7.136 Dist. restrs. and SS energy: 2.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -141.758461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.758461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.533618 (E_RNA) where: Base-Base interactions energy: -87.936 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.615 local terms energy: -57.982419 where: bonds (distance) C4'-P energy: -13.089 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 4.775 (S_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: 365 Temperature: 0.900000 Total energy: -245.890854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.890854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.929208 (E_RNA) where: Base-Base interactions energy: -165.267 where: short stacking energy: -74.597 Base-Backbone interact. energy: -0.049 local terms energy: -81.493739 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.964286 Total energy: -226.103849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.103849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.407410 (E_RNA) where: Base-Base interactions energy: -149.100 where: short stacking energy: -61.342 Base-Backbone interact. energy: 2.404 local terms energy: -80.064530 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -12.625 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.028571 Total energy: -217.215513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.215513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.001561 (E_RNA) where: Base-Base interactions energy: -138.518 where: short stacking energy: -59.031 Base-Backbone interact. energy: -0.132 local terms energy: -79.351531 where: bonds (distance) C4'-P energy: -14.340 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -13.991 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.092857 Total energy: -204.474360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.474360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.670354 (E_RNA) where: Base-Base interactions energy: -140.753 where: short stacking energy: -54.379 Base-Backbone interact. energy: 0.671 local terms energy: -65.269008 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -12.449 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.157143 Total energy: -196.178217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.178217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.641600 (E_RNA) where: Base-Base interactions energy: -120.187 where: short stacking energy: -46.028 Base-Backbone interact. energy: -1.306 local terms energy: -75.148398 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -10.510 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.221429 Total energy: -164.027375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.027375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.830983 (E_RNA) where: Base-Base interactions energy: -109.653 where: short stacking energy: -41.131 Base-Backbone interact. energy: 1.067 local terms energy: -58.245733 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -9.541 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -5.173 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: 365 Temperature: 1.285714 Total energy: -163.919625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.919625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.316582 (E_RNA) where: Base-Base interactions energy: -112.258 where: short stacking energy: -40.595 Base-Backbone interact. energy: -1.263 local terms energy: -54.333961 where: bonds (distance) C4'-P energy: -11.318 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -5.633 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.538 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -136.302844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.302844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.375264 (E_RNA) where: Base-Base interactions energy: -88.248 where: short stacking energy: -31.597 Base-Backbone interact. energy: -0.641 local terms energy: -54.554485 where: bonds (distance) C4'-P energy: -9.376 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -234.162726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.162726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.431492 (E_RNA) where: Base-Base interactions energy: -154.972 where: short stacking energy: -68.090 Base-Backbone interact. energy: -0.320 local terms energy: -79.517538 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.964286 Total energy: -232.161365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.161365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.250433 (E_RNA) where: Base-Base interactions energy: -152.237 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.287 local terms energy: -83.574902 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -17.358 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.849 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.028571 Total energy: -209.319381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.319381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.599091 (E_RNA) where: Base-Base interactions energy: -139.392 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.326 local terms energy: -69.880963 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.092857 Total energy: -209.019844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.019844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.832765 (E_RNA) where: Base-Base interactions energy: -131.853 where: short stacking energy: -59.123 Base-Backbone interact. energy: -0.255 local terms energy: -79.050975 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -17.100 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.157143 Total energy: -182.789214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.789214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.210194 (E_RNA) where: Base-Base interactions energy: -120.500 where: short stacking energy: -44.684 Base-Backbone interact. energy: -1.096 local terms energy: -62.614280 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 1.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.221429 Total energy: -171.638897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.638897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.369376 (E_RNA) where: Base-Base interactions energy: -122.420 where: short stacking energy: -46.363 Base-Backbone interact. energy: 0.155 local terms energy: -51.104739 where: bonds (distance) C4'-P energy: -5.544 bonds (distance) P-C4' energy: -10.616 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -9.879 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.285714 Total energy: -163.696201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.696201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.221854 (E_RNA) where: Base-Base interactions energy: -106.394 where: short stacking energy: -44.271 Base-Backbone interact. energy: 0.537 local terms energy: -59.987734 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -8.318 tors. eta vs tors. theta energy: -11.007 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -130.261311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.261311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.051087 (E_RNA) where: Base-Base interactions energy: -81.795 where: short stacking energy: -31.933 Base-Backbone interact. energy: -0.424 local terms energy: -59.798250 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -17.398 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: -5.721 Dist. restrs. and SS energy: 8.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.966 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -240.111279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.111279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.223000 (E_RNA) where: Base-Base interactions energy: -155.791 where: short stacking energy: -71.007 Base-Backbone interact. energy: -0.330 local terms energy: -84.815227 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -14.568 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.964286 Total energy: -231.361701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.361701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.879077 (E_RNA) where: Base-Base interactions energy: -151.046 where: short stacking energy: -64.002 Base-Backbone interact. energy: -0.519 local terms energy: -80.314068 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -13.792 flat angles C4'-P-C4' energy: -21.151 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.028571 Total energy: -225.006141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.006141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.202944 (E_RNA) where: Base-Base interactions energy: -155.796 where: short stacking energy: -60.916 Base-Backbone interact. energy: -0.633 local terms energy: -68.774004 where: bonds (distance) C4'-P energy: -12.520 bonds (distance) P-C4' energy: -16.694 flat angles C4'-P-C4' energy: -11.182 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -14.644 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 367 Temperature: 1.092857 Total energy: -190.985886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.985886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.911266 (E_RNA) where: Base-Base interactions energy: -124.430 where: short stacking energy: -39.265 Base-Backbone interact. energy: -1.019 local terms energy: -67.461845 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -17.633 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.157143 Total energy: -209.428147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.428147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.657980 (E_RNA) where: Base-Base interactions energy: -136.480 where: short stacking energy: -54.548 Base-Backbone interact. energy: -0.290 local terms energy: -74.505695 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -15.886 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -18.541 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 367 Temperature: 1.221429 Total energy: -178.285694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.285694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.223657 (E_RNA) where: Base-Base interactions energy: -121.899 where: short stacking energy: -54.200 Base-Backbone interact. energy: 0.710 local terms energy: -60.402327 where: bonds (distance) C4'-P energy: -8.080 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -12.158 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.285714 Total energy: -164.667722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.667722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.641709 (E_RNA) where: Base-Base interactions energy: -107.116 where: short stacking energy: -34.328 Base-Backbone interact. energy: -0.409 local terms energy: -61.116550 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -6.916 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -129.119021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.119021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.051190 (E_RNA) where: Base-Base interactions energy: -95.178 where: short stacking energy: -33.190 Base-Backbone interact. energy: -0.410 local terms energy: -42.011883 where: bonds (distance) C4'-P energy: -13.870 bonds (distance) P-C4' energy: -11.303 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -2.671 tors. eta vs tors. theta energy: 0.089 Dist. restrs. and SS energy: 7.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -233.390902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.729617 (E_RNA) where: Base-Base interactions energy: -145.030 where: short stacking energy: -60.417 Base-Backbone interact. energy: 0.214 local terms energy: -88.913385 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -18.273 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.964286 Total energy: -244.736714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.736714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041099 (E_RNA) where: Base-Base interactions energy: -157.011 where: short stacking energy: -69.205 Base-Backbone interact. energy: -0.378 local terms energy: -88.055764 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 368 Temperature: 1.028571 Total energy: -224.421471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.421471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.822635 (E_RNA) where: Base-Base interactions energy: -145.866 where: short stacking energy: -62.352 Base-Backbone interact. energy: -0.617 local terms energy: -78.339011 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -14.821 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: 4, replica: 3 ===================================== Write number: 368 Temperature: 1.092857 Total energy: -188.941440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.941440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.958538 (E_RNA) where: Base-Base interactions energy: -133.151 where: short stacking energy: -53.016 Base-Backbone interact. energy: 0.598 local terms energy: -57.651823 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -10.967 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.157143 Total energy: -209.358468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.358468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.436672 (E_RNA) where: Base-Base interactions energy: -135.849 where: short stacking energy: -57.339 Base-Backbone interact. energy: -0.319 local terms energy: -73.784767 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 368 Temperature: 1.221429 Total energy: -164.009191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.009191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.967769 (E_RNA) where: Base-Base interactions energy: -113.878 where: short stacking energy: -40.637 Base-Backbone interact. energy: -0.297 local terms energy: -52.139973 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -9.920 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 368 Temperature: 1.285714 Total energy: -143.942937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.942937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.240994 (E_RNA) where: Base-Base interactions energy: -104.002 where: short stacking energy: -45.547 Base-Backbone interact. energy: 0.406 local terms energy: -51.882874 where: bonds (distance) C4'-P energy: -10.108 bonds (distance) P-C4' energy: -11.545 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.596 tors. eta vs tors. theta energy: -4.096 Dist. restrs. and SS energy: 11.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -161.386886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.386886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.474461 (E_RNA) where: Base-Base interactions energy: -114.905 where: short stacking energy: -44.419 Base-Backbone interact. energy: -0.292 local terms energy: -47.277209 where: bonds (distance) C4'-P energy: -8.893 bonds (distance) P-C4' energy: -8.272 flat angles C4'-P-C4' energy: -8.703 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -9.982 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -228.704343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.704343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.964606 (E_RNA) where: Base-Base interactions energy: -147.294 where: short stacking energy: -59.174 Base-Backbone interact. energy: -0.531 local terms energy: -82.438375 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.964286 Total energy: -231.457108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.457108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.712567 (E_RNA) where: Base-Base interactions energy: -151.888 where: short stacking energy: -62.051 Base-Backbone interact. energy: 0.420 local terms energy: -80.244251 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.028571 Total energy: -237.857277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.857277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.893624 (E_RNA) where: Base-Base interactions energy: -156.555 where: short stacking energy: -68.990 Base-Backbone interact. energy: -0.345 local terms energy: -81.856282 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.092857 Total energy: -214.792161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.792161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.900618 (E_RNA) where: Base-Base interactions energy: -141.276 where: short stacking energy: -55.824 Base-Backbone interact. energy: -0.438 local terms energy: -73.558505 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.108 (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: 3 ===================================== Write number: 369 Temperature: 1.157143 Total energy: -187.178670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.178670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.438843 (E_RNA) where: Base-Base interactions energy: -133.543 where: short stacking energy: -39.182 Base-Backbone interact. energy: -0.699 local terms energy: -53.196660 where: bonds (distance) C4'-P energy: -9.810 bonds (distance) P-C4' energy: -11.667 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -8.965 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: 6 ===================================== Write number: 369 Temperature: 1.221429 Total energy: -165.858010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.858010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.006959 (E_RNA) where: Base-Base interactions energy: -110.079 where: short stacking energy: -41.896 Base-Backbone interact. energy: -1.635 local terms energy: -56.293231 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -13.868 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -6.058 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: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.285714 Total energy: -125.156313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.156313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.288341 (E_RNA) where: Base-Base interactions energy: -81.830 where: short stacking energy: -32.683 Base-Backbone interact. energy: -0.503 local terms energy: -58.947344 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -13.997 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -2.861 Dist. restrs. and SS energy: 14.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -148.312016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.312016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.513122 (E_RNA) where: Base-Base interactions energy: -96.071 where: short stacking energy: -35.640 Base-Backbone interact. energy: -0.538 local terms energy: -56.904177 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -4.043 Dist. restrs. and SS energy: 5.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -234.331852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.331852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.840254 (E_RNA) where: Base-Base interactions energy: -152.155 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.408 local terms energy: -82.515751 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -15.343 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -17.023 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 370 Temperature: 0.964286 Total energy: -221.719175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.719175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.930575 (E_RNA) where: Base-Base interactions energy: -152.322 where: short stacking energy: -68.374 Base-Backbone interact. energy: 1.558 local terms energy: -71.166580 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -12.569 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.028571 Total energy: -217.486359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.486359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.552218 (E_RNA) where: Base-Base interactions energy: -142.327 where: short stacking energy: -67.394 Base-Backbone interact. energy: -0.430 local terms energy: -74.937966 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -16.754 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -15.872 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.092857 Total energy: -214.734520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.734520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.700216 (E_RNA) where: Base-Base interactions energy: -144.746 where: short stacking energy: -62.811 Base-Backbone interact. energy: 0.442 local terms energy: -72.199041 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -12.268 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -18.404 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 370 Temperature: 1.157143 Total energy: -169.021381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.021381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.170357 (E_RNA) where: Base-Base interactions energy: -110.032 where: short stacking energy: -40.458 Base-Backbone interact. energy: -0.419 local terms energy: -60.719789 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -10.673 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: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.221429 Total energy: -179.952157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.952157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.090944 (E_RNA) where: Base-Base interactions energy: -127.495 where: short stacking energy: -46.539 Base-Backbone interact. energy: -0.150 local terms energy: -53.445601 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -11.506 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -1.482 tors. eta vs tors. theta energy: -11.927 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.285714 Total energy: -141.233411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.233411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.483105 (E_RNA) where: Base-Base interactions energy: -94.551 where: short stacking energy: -37.275 Base-Backbone interact. energy: 2.345 local terms energy: -57.276868 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 8.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -116.745422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.745422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.340434 (E_RNA) where: Base-Base interactions energy: -79.050 where: short stacking energy: -24.289 Base-Backbone interact. energy: 0.671 local terms energy: -51.533263 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -10.541 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 12.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -222.532158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.532158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.891867 (E_RNA) where: Base-Base interactions energy: -147.993 where: short stacking energy: -63.904 Base-Backbone interact. energy: -0.387 local terms energy: -74.904381 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.964286 Total energy: -227.014535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.014535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.231284 (E_RNA) where: Base-Base interactions energy: -153.599 where: short stacking energy: -69.863 Base-Backbone interact. energy: -0.207 local terms energy: -75.543123 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -16.854 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.028571 Total energy: -232.177335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.177335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.244008 (E_RNA) where: Base-Base interactions energy: -152.839 where: short stacking energy: -65.788 Base-Backbone interact. energy: -0.425 local terms energy: -78.979559 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -19.814 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.092857 Total energy: -225.844820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.844820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.281692 (E_RNA) where: Base-Base interactions energy: -144.048 where: short stacking energy: -65.789 Base-Backbone interact. energy: -0.552 local terms energy: -81.681445 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -10.348 tors. eta vs tors. theta energy: -19.950 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: 6 ===================================== Write number: 371 Temperature: 1.157143 Total energy: -170.267078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.267078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.681138 (E_RNA) where: Base-Base interactions energy: -115.215 where: short stacking energy: -43.004 Base-Backbone interact. energy: -0.361 local terms energy: -57.848970 where: bonds (distance) C4'-P energy: -7.880 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -11.579 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.221429 Total energy: -173.013591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.013591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.125050 (E_RNA) where: Base-Base interactions energy: -126.363 where: short stacking energy: -39.105 Base-Backbone interact. energy: -0.234 local terms energy: -46.527221 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -9.783 flat angles C4'-P-C4' energy: -6.671 flat angles P-C4'-P energy: -4.740 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 371 Temperature: 1.285714 Total energy: -177.310779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.310779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.525956 (E_RNA) where: Base-Base interactions energy: -123.979 where: short stacking energy: -51.485 Base-Backbone interact. energy: -1.191 local terms energy: -55.355674 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -9.289 flat angles C4'-P-C4' energy: -11.814 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -11.582 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -124.479684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.479684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.229927 (E_RNA) where: Base-Base interactions energy: -78.983 where: short stacking energy: -22.576 Base-Backbone interact. energy: -0.199 local terms energy: -51.521743 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -10.807 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -2.734 Dist. restrs. and SS energy: 5.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -232.712877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.712877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.198451 (E_RNA) where: Base-Base interactions energy: -153.645 where: short stacking energy: -69.852 Base-Backbone interact. energy: 0.681 local terms energy: -82.110902 where: bonds (distance) C4'-P energy: -14.934 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -19.924 Dist. restrs. and SS energy: 0.486 (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: 1 ===================================== Write number: 372 Temperature: 0.964286 Total energy: -220.249554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.249554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.588133 (E_RNA) where: Base-Base interactions energy: -144.264 where: short stacking energy: -60.317 Base-Backbone interact. energy: -0.192 local terms energy: -76.464742 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -17.123 Dist. restrs. and SS energy: 0.339 (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: 2 ===================================== Write number: 372 Temperature: 1.028571 Total energy: -233.202452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.202452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.323099 (E_RNA) where: Base-Base interactions energy: -149.995 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.219 local terms energy: -83.321677 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -20.939 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.092857 Total energy: -217.391385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.391385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.445501 (E_RNA) where: Base-Base interactions energy: -138.334 where: short stacking energy: -53.259 Base-Backbone interact. energy: -0.581 local terms energy: -78.530449 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.157143 Total energy: -181.045537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.045537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.493342 (E_RNA) where: Base-Base interactions energy: -116.490 where: short stacking energy: -34.513 Base-Backbone interact. energy: -1.210 local terms energy: -63.793696 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.221429 Total energy: -153.430071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.430071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.806742 (E_RNA) where: Base-Base interactions energy: -96.289 where: short stacking energy: -37.795 Base-Backbone interact. energy: -0.238 local terms energy: -62.280408 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -10.900 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -6.362 Dist. restrs. and SS energy: 5.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.285714 Total energy: -135.194465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.194465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.565619 (E_RNA) where: Base-Base interactions energy: -82.606 where: short stacking energy: -30.779 Base-Backbone interact. energy: -0.606 local terms energy: -56.353357 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -5.261 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -3.074 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: 8, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -165.180790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.180790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.316245 (E_RNA) where: Base-Base interactions energy: -114.771 where: short stacking energy: -44.340 Base-Backbone interact. energy: 2.053 local terms energy: -55.598320 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -11.053 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -9.060 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -236.389331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.389331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.463738 (E_RNA) where: Base-Base interactions energy: -152.536 where: short stacking energy: -67.096 Base-Backbone interact. energy: -0.257 local terms energy: -84.573174 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.964286 Total energy: -230.620003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.620003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.717570 (E_RNA) where: Base-Base interactions energy: -145.717 where: short stacking energy: -64.304 Base-Backbone interact. energy: -0.238 local terms energy: -85.208148 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -20.179 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.028571 Total energy: -212.438783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.438783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.856751 (E_RNA) where: Base-Base interactions energy: -140.113 where: short stacking energy: -57.345 Base-Backbone interact. energy: -0.214 local terms energy: -73.300137 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -13.292 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -16.750 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 373 Temperature: 1.092857 Total energy: -222.714289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.714289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.850528 (E_RNA) where: Base-Base interactions energy: -149.335 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.540 local terms energy: -72.976187 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -12.410 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 373 Temperature: 1.157143 Total energy: -188.633888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.633888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.933665 (E_RNA) where: Base-Base interactions energy: -131.163 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.984 local terms energy: -56.786934 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -12.240 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.221429 Total energy: -152.917156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.917156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.562087 (E_RNA) where: Base-Base interactions energy: -97.405 where: short stacking energy: -36.785 Base-Backbone interact. energy: 0.555 local terms energy: -59.965412 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -10.244 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -9.303 Dist. restrs. and SS energy: 3.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.285714 Total energy: -130.630051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.630051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.162668 (E_RNA) where: Base-Base interactions energy: -92.369 where: short stacking energy: -37.611 Base-Backbone interact. energy: 1.068 local terms energy: -46.861984 where: bonds (distance) C4'-P energy: -13.836 bonds (distance) P-C4' energy: -13.898 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 7.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -153.515597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.515597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.513383 (E_RNA) where: Base-Base interactions energy: -98.458 where: short stacking energy: -35.602 Base-Backbone interact. energy: -0.469 local terms energy: -57.586912 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -9.078 flat angles P-C4'-P energy: -9.588 tors. eta vs tors. theta energy: -7.381 Dist. restrs. and SS energy: 2.998 (S_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: 374 Temperature: 0.900000 Total energy: -235.245626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.245626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.519848 (E_RNA) where: Base-Base interactions energy: -152.877 where: short stacking energy: -67.745 Base-Backbone interact. energy: -0.287 local terms energy: -83.474848 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -16.895 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -18.909 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.964286 Total energy: -222.453906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.453906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.995811 (E_RNA) where: Base-Base interactions energy: -149.397 where: short stacking energy: -57.518 Base-Backbone interact. energy: -0.043 local terms energy: -73.555602 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -15.632 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.028571 Total energy: -221.802045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.802045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.859884 (E_RNA) where: Base-Base interactions energy: -151.267 where: short stacking energy: -64.028 Base-Backbone interact. energy: -0.289 local terms energy: -70.303035 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -14.894 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.092857 Total energy: -203.688690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.688690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.204394 (E_RNA) where: Base-Base interactions energy: -131.159 where: short stacking energy: -54.089 Base-Backbone interact. energy: -0.427 local terms energy: -73.926675 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -14.755 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.157143 Total energy: -176.825981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.825981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.748536 (E_RNA) where: Base-Base interactions energy: -116.382 where: short stacking energy: -38.391 Base-Backbone interact. energy: -1.096 local terms energy: -62.269838 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -12.813 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -5.460 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: 6, replica: 6 ===================================== Write number: 374 Temperature: 1.221429 Total energy: -141.731079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.731079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.988177 (E_RNA) where: Base-Base interactions energy: -93.774 where: short stacking energy: -33.859 Base-Backbone interact. energy: 1.209 local terms energy: -50.423043 where: bonds (distance) C4'-P energy: -11.511 bonds (distance) P-C4' energy: -10.347 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -7.570 Dist. restrs. and SS energy: 1.257 (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: 374 Temperature: 1.285714 Total energy: -146.362622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.362622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.624784 (E_RNA) where: Base-Base interactions energy: -109.227 where: short stacking energy: -45.725 Base-Backbone interact. energy: -0.447 local terms energy: -41.950698 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -7.914 flat angles C4'-P-C4' energy: -7.687 flat angles P-C4'-P energy: -3.044 tors. eta vs tors. theta energy: -9.157 Dist. restrs. and SS energy: 5.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -99.421744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.421744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.668267 (E_RNA) where: Base-Base interactions energy: -70.723 where: short stacking energy: -20.729 Base-Backbone interact. energy: -0.880 local terms energy: -32.982543 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -9.648 flat angles C4'-P-C4' energy: -3.830 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: 3.542 Dist. restrs. and SS energy: 4.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -242.118409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.118409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.120155 (E_RNA) where: Base-Base interactions energy: -165.501 where: short stacking energy: -75.442 Base-Backbone interact. energy: 0.023 local terms energy: -77.202223 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -16.089 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -20.788 Dist. restrs. and SS energy: 0.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.964286 Total energy: -232.019396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.019396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.302237 (E_RNA) where: Base-Base interactions energy: -158.240 where: short stacking energy: -69.257 Base-Backbone interact. energy: -0.324 local terms energy: -73.739034 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -19.585 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: 2 ===================================== Write number: 375 Temperature: 1.028571 Total energy: -218.158640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.158640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.034502 (E_RNA) where: Base-Base interactions energy: -145.929 where: short stacking energy: -59.501 Base-Backbone interact. energy: -0.535 local terms energy: -74.190531 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -11.394 tors. eta vs tors. theta energy: -16.325 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.092857 Total energy: -193.691029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.691029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.611026 (E_RNA) where: Base-Base interactions energy: -131.125 where: short stacking energy: -54.381 Base-Backbone interact. energy: -0.029 local terms energy: -69.423597 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -16.233 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.966 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.157143 Total energy: -192.013233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.013233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.765625 (E_RNA) where: Base-Base interactions energy: -126.622 where: short stacking energy: -46.570 Base-Backbone interact. energy: -0.637 local terms energy: -65.507168 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.845 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -12.093 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 375 Temperature: 1.221429 Total energy: -189.355874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.355874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.534513 (E_RNA) where: Base-Base interactions energy: -134.175 where: short stacking energy: -53.699 Base-Backbone interact. energy: -0.230 local terms energy: -55.128790 where: bonds (distance) C4'-P energy: -10.025 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -10.249 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -10.683 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.285714 Total energy: -154.556343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.556343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.091766 (E_RNA) where: Base-Base interactions energy: -102.032 where: short stacking energy: -42.395 Base-Backbone interact. energy: -0.336 local terms energy: -58.724231 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -10.545 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -14.191 Dist. restrs. and SS energy: 6.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -109.640268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.640268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.860854 (E_RNA) where: Base-Base interactions energy: -79.437 where: short stacking energy: -28.089 Base-Backbone interact. energy: -0.602 local terms energy: -39.375846 where: bonds (distance) C4'-P energy: -7.892 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -6.311 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 8.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -244.817880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.817880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.091194 (E_RNA) where: Base-Base interactions energy: -156.898 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.244 local terms energy: -87.949521 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.964286 Total energy: -234.709912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.709912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.037038 (E_RNA) where: Base-Base interactions energy: -152.926 where: short stacking energy: -73.852 Base-Backbone interact. energy: -0.738 local terms energy: -81.373551 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -20.819 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: 376 Temperature: 1.028571 Total energy: -202.124840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.124840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.859669 (E_RNA) where: Base-Base interactions energy: -131.931 where: short stacking energy: -56.226 Base-Backbone interact. energy: -0.188 local terms energy: -72.907184 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -13.020 Dist. restrs. and SS energy: 2.735 (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: 2 ===================================== Write number: 376 Temperature: 1.092857 Total energy: -208.890236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.890236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.412198 (E_RNA) where: Base-Base interactions energy: -138.535 where: short stacking energy: -58.853 Base-Backbone interact. energy: -0.148 local terms energy: -70.729039 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -12.016 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: 7 ===================================== Write number: 376 Temperature: 1.157143 Total energy: -176.995258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.995258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.332355 (E_RNA) where: Base-Base interactions energy: -116.772 where: short stacking energy: -40.623 Base-Backbone interact. energy: -0.524 local terms energy: -61.036960 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -8.877 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.221429 Total energy: -184.628404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.628404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.714401 (E_RNA) where: Base-Base interactions energy: -125.861 where: short stacking energy: -37.928 Base-Backbone interact. energy: 1.506 local terms energy: -60.360164 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -11.537 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -9.162 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.285714 Total energy: -163.132501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.132501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.195205 (E_RNA) where: Base-Base interactions energy: -105.863 where: short stacking energy: -39.536 Base-Backbone interact. energy: -0.824 local terms energy: -60.508334 where: bonds (distance) C4'-P energy: -11.797 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -10.115 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -10.044 Dist. restrs. and SS energy: 4.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -98.110385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.110385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.875270 (E_RNA) where: Base-Base interactions energy: -67.316 where: short stacking energy: -19.125 Base-Backbone interact. energy: -1.077 local terms energy: -39.482539 where: bonds (distance) C4'-P energy: -8.353 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -7.787 flat angles P-C4'-P energy: -8.409 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 9.765 (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: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -239.037986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.037986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.259049 (E_RNA) where: Base-Base interactions energy: -160.159 where: short stacking energy: -71.082 Base-Backbone interact. energy: -0.978 local terms energy: -78.121461 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -21.295 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: 377 Temperature: 0.964286 Total energy: -226.953741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.953741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.035601 (E_RNA) where: Base-Base interactions energy: -152.124 where: short stacking energy: -70.078 Base-Backbone interact. energy: -0.903 local terms energy: -75.864649 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -9.377 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.855 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.028571 Total energy: -217.830275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.830275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.947947 (E_RNA) where: Base-Base interactions energy: -144.955 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.710 local terms energy: -73.313424 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -15.160 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -13.834 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.031 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.092857 Total energy: -206.150987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.468997 (E_RNA) where: Base-Base interactions energy: -137.833 where: short stacking energy: -54.450 Base-Backbone interact. energy: -0.005 local terms energy: -71.471190 where: bonds (distance) C4'-P energy: -13.062 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -12.777 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.840 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.157143 Total energy: -193.826681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.826681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.528742 (E_RNA) where: Base-Base interactions energy: -128.627 where: short stacking energy: -47.144 Base-Backbone interact. energy: -0.230 local terms energy: -65.671442 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -12.682 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 377 Temperature: 1.221429 Total energy: -168.236013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.236013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.759605 (E_RNA) where: Base-Base interactions energy: -117.020 where: short stacking energy: -39.686 Base-Backbone interact. energy: -1.559 local terms energy: -50.181460 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -9.703 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -4.191 tors. eta vs tors. theta energy: -7.987 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.285714 Total energy: -129.869025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.869025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.000871 (E_RNA) where: Base-Base interactions energy: -78.747 where: short stacking energy: -33.332 Base-Backbone interact. energy: -0.402 local terms energy: -53.852189 where: bonds (distance) C4'-P energy: -9.561 bonds (distance) P-C4' energy: -10.022 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -8.612 Dist. restrs. and SS energy: 3.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -107.467696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.467696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.135424 (E_RNA) where: Base-Base interactions energy: -66.035 where: short stacking energy: -26.052 Base-Backbone interact. energy: -0.986 local terms energy: -56.872360 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 15.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -230.504945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.504945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.566173 (E_RNA) where: Base-Base interactions energy: -145.395 where: short stacking energy: -58.967 Base-Backbone interact. energy: -0.367 local terms energy: -86.325519 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -18.148 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 378 Temperature: 0.964286 Total energy: -233.567121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.567121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.743910 (E_RNA) where: Base-Base interactions energy: -159.614 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.431 local terms energy: -73.698296 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.028571 Total energy: -216.067766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.067766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.258604 (E_RNA) where: Base-Base interactions energy: -139.407 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.298 local terms energy: -77.630816 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -16.132 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -13.856 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.092857 Total energy: -209.722599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.722599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.135263 (E_RNA) where: Base-Base interactions energy: -142.220 where: short stacking energy: -60.269 Base-Backbone interact. energy: -0.376 local terms energy: -68.888428 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 378 Temperature: 1.157143 Total energy: -186.418569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.418569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.907049 (E_RNA) where: Base-Base interactions energy: -123.893 where: short stacking energy: -42.979 Base-Backbone interact. energy: 0.265 local terms energy: -63.279198 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -9.165 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: 6, replica: 3 ===================================== Write number: 378 Temperature: 1.221429 Total energy: -179.463377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.463377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.338615 (E_RNA) where: Base-Base interactions energy: -118.879 where: short stacking energy: -43.884 Base-Backbone interact. energy: -2.082 local terms energy: -63.377146 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 4.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.285714 Total energy: -134.845580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.845580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.383114 (E_RNA) where: Base-Base interactions energy: -90.268 where: short stacking energy: -38.770 Base-Backbone interact. energy: -0.872 local terms energy: -49.242891 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -4.644 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -5.242 Dist. restrs. and SS energy: 5.538 (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: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -109.708298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.708298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.821778 (E_RNA) where: Base-Base interactions energy: -70.282 where: short stacking energy: -29.116 Base-Backbone interact. energy: -0.335 local terms energy: -56.630359 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -12.668 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -2.374 Dist. restrs. and SS energy: 17.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -234.758114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.758114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.129960 (E_RNA) where: Base-Base interactions energy: -153.928 where: short stacking energy: -66.984 Base-Backbone interact. energy: -0.648 local terms energy: -81.787326 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -18.577 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 379 Temperature: 0.964286 Total energy: -235.368752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.368752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.498836 (E_RNA) where: Base-Base interactions energy: -155.681 where: short stacking energy: -67.516 Base-Backbone interact. energy: -0.392 local terms energy: -79.425675 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -9.110 tors. eta vs tors. theta energy: -18.886 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.028571 Total energy: -213.520096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.520096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.958031 (E_RNA) where: Base-Base interactions energy: -137.336 where: short stacking energy: -58.065 Base-Backbone interact. energy: -0.412 local terms energy: -77.592512 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -18.383 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 379 Temperature: 1.092857 Total energy: -214.401451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.401451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.401451 (E_RNA) where: Base-Base interactions energy: -141.624 where: short stacking energy: -63.511 Base-Backbone interact. energy: -0.240 local terms energy: -73.099407 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.157143 Total energy: -191.431622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.431622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.527307 (E_RNA) where: Base-Base interactions energy: -124.457 where: short stacking energy: -42.823 Base-Backbone interact. energy: -0.106 local terms energy: -66.964664 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -11.069 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 379 Temperature: 1.221429 Total energy: -168.159387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.159387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.565947 (E_RNA) where: Base-Base interactions energy: -108.883 where: short stacking energy: -41.852 Base-Backbone interact. energy: -1.046 local terms energy: -60.637479 where: bonds (distance) C4'-P energy: -12.296 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.285714 Total energy: -151.921676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.921676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.388810 (E_RNA) where: Base-Base interactions energy: -89.334 where: short stacking energy: -35.397 Base-Backbone interact. energy: -0.404 local terms energy: -67.650676 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -18.136 flat angles C4'-P-C4' energy: -12.024 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -11.707 Dist. restrs. and SS energy: 5.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -116.713088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.713088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.473806 (E_RNA) where: Base-Base interactions energy: -78.085 where: short stacking energy: -31.471 Base-Backbone interact. energy: 0.678 local terms energy: -50.312951 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -13.507 flat angles C4'-P-C4' energy: -9.833 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -2.952 Dist. restrs. and SS energy: 6.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.246 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -243.105415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.105415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.562069 (E_RNA) where: Base-Base interactions energy: -157.072 where: short stacking energy: -71.158 Base-Backbone interact. energy: -0.430 local terms energy: -86.060397 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.964286 Total energy: -223.556357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.556357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.672253 (E_RNA) where: Base-Base interactions energy: -151.358 where: short stacking energy: -66.431 Base-Backbone interact. energy: -0.512 local terms energy: -72.504801 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -16.939 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.028571 Total energy: -222.363837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.363837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.446054 (E_RNA) where: Base-Base interactions energy: -143.623 where: short stacking energy: -63.420 Base-Backbone interact. energy: -0.414 local terms energy: -79.549488 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -11.072 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.082 (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: 1 ===================================== Write number: 380 Temperature: 1.092857 Total energy: -214.036946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.036946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.295828 (E_RNA) where: Base-Base interactions energy: -145.970 where: short stacking energy: -67.773 Base-Backbone interact. energy: -0.061 local terms energy: -72.135512 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -16.053 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -9.847 tors. eta vs tors. theta energy: -17.328 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.871 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 380 Temperature: 1.157143 Total energy: -175.728756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.728756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.890702 (E_RNA) where: Base-Base interactions energy: -127.170 where: short stacking energy: -41.173 Base-Backbone interact. energy: -1.439 local terms energy: -49.025620 where: bonds (distance) C4'-P energy: -8.419 bonds (distance) P-C4' energy: -8.855 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.221429 Total energy: -192.520304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.520304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.707881 (E_RNA) where: Base-Base interactions energy: -130.601 where: short stacking energy: -52.299 Base-Backbone interact. energy: 2.085 local terms energy: -64.192713 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -13.109 flat angles C4'-P-C4' energy: -13.163 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -12.111 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 380 Temperature: 1.285714 Total energy: -128.295562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.295562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.830249 (E_RNA) where: Base-Base interactions energy: -80.646 where: short stacking energy: -29.424 Base-Backbone interact. energy: -1.954 local terms energy: -54.230324 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -12.124 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 8.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -124.275093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.275093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.158794 (E_RNA) where: Base-Base interactions energy: -77.982 where: short stacking energy: -28.908 Base-Backbone interact. energy: -0.793 local terms energy: -53.383229 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -9.553 flat angles P-C4'-P energy: -2.924 tors. eta vs tors. theta energy: -9.554 Dist. restrs. and SS energy: 7.884 (S_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: 381 Temperature: 0.900000 Total energy: -243.413552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.413552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.437460 (E_RNA) where: Base-Base interactions energy: -157.413 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.522 local terms energy: -85.501761 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -15.743 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: -20.426 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.964286 Total energy: -231.732902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.732902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.840481 (E_RNA) where: Base-Base interactions energy: -153.197 where: short stacking energy: -62.871 Base-Backbone interact. energy: -0.204 local terms energy: -79.562820 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -11.087 tors. eta vs tors. theta energy: -17.169 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.028571 Total energy: -211.110758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.110758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.159197 (E_RNA) where: Base-Base interactions energy: -145.441 where: short stacking energy: -60.969 Base-Backbone interact. energy: -0.054 local terms energy: -65.664504 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -10.355 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -14.817 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.092857 Total energy: -182.991755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.991755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.796391 (E_RNA) where: Base-Base interactions energy: -129.438 where: short stacking energy: -45.306 Base-Backbone interact. energy: 0.364 local terms energy: -57.721958 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -3.881 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.157143 Total energy: -199.487433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.487433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.089016 (E_RNA) where: Base-Base interactions energy: -134.018 where: short stacking energy: -56.219 Base-Backbone interact. energy: -0.056 local terms energy: -70.496768 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -16.005 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.482 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.221429 Total energy: -193.435864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.435864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.887630 (E_RNA) where: Base-Base interactions energy: -123.675 where: short stacking energy: -45.989 Base-Backbone interact. energy: -0.775 local terms energy: -69.437780 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -9.599 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.285714 Total energy: -124.089722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.089722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.528779 (E_RNA) where: Base-Base interactions energy: -78.050 where: short stacking energy: -29.982 Base-Backbone interact. energy: -0.397 local terms energy: -49.738738 where: bonds (distance) C4'-P energy: -12.026 bonds (distance) P-C4' energy: -10.833 flat angles C4'-P-C4' energy: -16.326 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -118.681732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.681732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.794490 (E_RNA) where: Base-Base interactions energy: -71.560 where: short stacking energy: -21.011 Base-Backbone interact. energy: -0.578 local terms energy: -53.656771 where: bonds (distance) C4'-P energy: -10.071 bonds (distance) P-C4' energy: -10.065 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -10.012 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: 4 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -243.369778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.369778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.624524 (E_RNA) where: Base-Base interactions energy: -164.940 where: short stacking energy: -68.479 Base-Backbone interact. energy: -0.477 local terms energy: -78.207783 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -12.958 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -17.548 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 382 Temperature: 0.964286 Total energy: -226.416752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.416752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.377610 (E_RNA) where: Base-Base interactions energy: -150.063 where: short stacking energy: -66.533 Base-Backbone interact. energy: 1.657 local terms energy: -80.062013 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -16.664 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.028571 Total energy: -195.238250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.238250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.648023 (E_RNA) where: Base-Base interactions energy: -133.102 where: short stacking energy: -53.339 Base-Backbone interact. energy: -1.876 local terms energy: -63.670473 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -5.488 tors. eta vs tors. theta energy: -11.635 Dist. restrs. and SS energy: 3.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.092857 Total energy: -206.886126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.886126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.772209 (E_RNA) where: Base-Base interactions energy: -137.355 where: short stacking energy: -58.462 Base-Backbone interact. energy: -0.121 local terms energy: -70.720591 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -9.958 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -16.264 Dist. restrs. and SS energy: 0.886 (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: 7 ===================================== Write number: 382 Temperature: 1.157143 Total energy: -187.217219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.217219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.390789 (E_RNA) where: Base-Base interactions energy: -135.056 where: short stacking energy: -45.553 Base-Backbone interact. energy: -0.837 local terms energy: -51.497902 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.221429 Total energy: -200.694243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.694243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.800930 (E_RNA) where: Base-Base interactions energy: -127.379 where: short stacking energy: -43.607 Base-Backbone interact. energy: -0.230 local terms energy: -74.173399 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -18.112 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -12.140 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.285714 Total energy: -155.961635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.961635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.154094 (E_RNA) where: Base-Base interactions energy: -104.104 where: short stacking energy: -45.125 Base-Backbone interact. energy: -0.348 local terms energy: -60.701792 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -14.319 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -11.883 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -106.906783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.906783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.857964 (E_RNA) where: Base-Base interactions energy: -73.091 where: short stacking energy: -29.553 Base-Backbone interact. energy: -0.188 local terms energy: -50.578889 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -6.538 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 16.951 (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: 4 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -239.332329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.332329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.760825 (E_RNA) where: Base-Base interactions energy: -154.811 where: short stacking energy: -66.896 Base-Backbone interact. energy: -0.412 local terms energy: -84.568944 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -20.050 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.964286 Total energy: -227.937014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.937014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.021720 (E_RNA) where: Base-Base interactions energy: -150.000 where: short stacking energy: -68.670 Base-Backbone interact. energy: -0.168 local terms energy: -77.856544 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -17.211 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 383 Temperature: 1.028571 Total energy: -198.304390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.304390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.712871 (E_RNA) where: Base-Base interactions energy: -129.649 where: short stacking energy: -48.535 Base-Backbone interact. energy: 0.061 local terms energy: -69.124735 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -10.102 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.092857 Total energy: -212.040873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.040873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.569712 (E_RNA) where: Base-Base interactions energy: -140.778 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.374 local terms energy: -71.798319 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -13.038 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: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.157143 Total energy: -185.502200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.502200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.715277 (E_RNA) where: Base-Base interactions energy: -136.513 where: short stacking energy: -43.043 Base-Backbone interact. energy: -0.675 local terms energy: -49.527462 where: bonds (distance) C4'-P energy: -11.892 bonds (distance) P-C4' energy: -11.614 flat angles C4'-P-C4' energy: -8.753 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -8.250 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.221429 Total energy: -187.793180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.793180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.660090 (E_RNA) where: Base-Base interactions energy: -128.448 where: short stacking energy: -48.015 Base-Backbone interact. energy: -0.153 local terms energy: -64.182610 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -5.206 tors. eta vs tors. theta energy: -13.644 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.123 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.285714 Total energy: -154.243423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.243423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.206754 (E_RNA) where: Base-Base interactions energy: -89.567 where: short stacking energy: -39.921 Base-Backbone interact. energy: -0.279 local terms energy: -69.361391 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 4.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -121.952278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.952278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.217592 (E_RNA) where: Base-Base interactions energy: -83.255 where: short stacking energy: -24.670 Base-Backbone interact. energy: -0.378 local terms energy: -45.584891 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -11.549 flat angles P-C4'-P energy: -3.115 tors. eta vs tors. theta energy: -1.398 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -240.213886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.213886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.243641 (E_RNA) where: Base-Base interactions energy: -157.674 where: short stacking energy: -67.924 Base-Backbone interact. energy: -0.256 local terms energy: -82.378940 where: bonds (distance) C4'-P energy: -14.164 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -19.024 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.964286 Total energy: -233.200142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.200142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.335399 (E_RNA) where: Base-Base interactions energy: -151.981 where: short stacking energy: -64.035 Base-Backbone interact. energy: 1.062 local terms energy: -82.416580 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -12.879 tors. eta vs tors. theta energy: -17.837 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.028571 Total energy: -207.721338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.721338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.281585 (E_RNA) where: Base-Base interactions energy: -135.806 where: short stacking energy: -54.725 Base-Backbone interact. energy: 0.586 local terms energy: -76.607535 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -12.489 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.546 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 384 Temperature: 1.092857 Total energy: -181.409617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.409617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.947889 (E_RNA) where: Base-Base interactions energy: -115.746 where: short stacking energy: -45.616 Base-Backbone interact. energy: -0.987 local terms energy: -68.269598 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.157143 Total energy: -196.571812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.571812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.285286 (E_RNA) where: Base-Base interactions energy: -127.350 where: short stacking energy: -53.297 Base-Backbone interact. energy: -0.294 local terms energy: -71.469191 where: bonds (distance) C4'-P energy: -10.717 bonds (distance) P-C4' energy: -14.284 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -11.861 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.829 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 384 Temperature: 1.221429 Total energy: -183.268390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.268390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.466857 (E_RNA) where: Base-Base interactions energy: -120.465 where: short stacking energy: -40.023 Base-Backbone interact. energy: -0.535 local terms energy: -62.467384 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.285714 Total energy: -134.357795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.357795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.536282 (E_RNA) where: Base-Base interactions energy: -86.798 where: short stacking energy: -27.512 Base-Backbone interact. energy: -1.221 local terms energy: -52.258073 where: bonds (distance) C4'-P energy: -8.513 bonds (distance) P-C4' energy: -14.723 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -8.396 tors. eta vs tors. theta energy: -6.220 Dist. restrs. and SS energy: 5.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -162.576548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.576548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.330024 (E_RNA) where: Base-Base interactions energy: -104.565 where: short stacking energy: -33.869 Base-Backbone interact. energy: -0.841 local terms energy: -60.924180 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -12.325 Dist. restrs. and SS energy: 3.753 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -233.185449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.185449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.385651 (E_RNA) where: Base-Base interactions energy: -151.233 where: short stacking energy: -65.288 Base-Backbone interact. energy: -0.261 local terms energy: -81.891642 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -16.607 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: 4 ===================================== Write number: 385 Temperature: 0.964286 Total energy: -238.648368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.648368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.758690 (E_RNA) where: Base-Base interactions energy: -156.230 where: short stacking energy: -69.942 Base-Backbone interact. energy: -0.514 local terms energy: -82.014229 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -17.256 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: 385 Temperature: 1.028571 Total energy: -219.730929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.730929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.276070 (E_RNA) where: Base-Base interactions energy: -143.229 where: short stacking energy: -55.389 Base-Backbone interact. energy: -0.419 local terms energy: -77.185874 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.092857 Total energy: -218.640111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.640111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.629042 (E_RNA) where: Base-Base interactions energy: -146.076 where: short stacking energy: -60.683 Base-Backbone interact. energy: -0.238 local terms energy: -74.798321 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 385 Temperature: 1.157143 Total energy: -182.347106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.347106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.342838 (E_RNA) where: Base-Base interactions energy: -126.320 where: short stacking energy: -41.278 Base-Backbone interact. energy: -0.617 local terms energy: -56.405003 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -14.438 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -6.838 tors. eta vs tors. theta energy: -9.160 Dist. restrs. and SS energy: 0.996 (S_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: 385 Temperature: 1.221429 Total energy: -178.791094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.791094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.399051 (E_RNA) where: Base-Base interactions energy: -118.174 where: short stacking energy: -34.684 Base-Backbone interact. energy: 0.685 local terms energy: -61.910579 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -10.181 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: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.285714 Total energy: -146.512322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.512322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.685250 (E_RNA) where: Base-Base interactions energy: -107.667 where: short stacking energy: -36.662 Base-Backbone interact. energy: 0.435 local terms energy: -42.422527 where: bonds (distance) C4'-P energy: -10.137 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -2.758 tors. eta vs tors. theta energy: -7.227 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.970 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -146.500845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.500845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.677554 (E_RNA) where: Base-Base interactions energy: -97.897 where: short stacking energy: -34.306 Base-Backbone interact. energy: 0.038 local terms energy: -55.818245 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 7.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -235.523600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.523600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.670576 (E_RNA) where: Base-Base interactions energy: -155.243 where: short stacking energy: -65.826 Base-Backbone interact. energy: 0.647 local terms energy: -81.075058 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.964286 Total energy: -227.794664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.794664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.467777 (E_RNA) where: Base-Base interactions energy: -146.281 where: short stacking energy: -60.290 Base-Backbone interact. energy: -0.269 local terms energy: -81.917474 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -17.683 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.028571 Total energy: -218.114201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.114201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.680366 (E_RNA) where: Base-Base interactions energy: -145.546 where: short stacking energy: -59.566 Base-Backbone interact. energy: -0.587 local terms energy: -73.533532 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -14.375 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -17.238 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.092857 Total energy: -202.901684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.901684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.152305 (E_RNA) where: Base-Base interactions energy: -126.668 where: short stacking energy: -53.098 Base-Backbone interact. energy: -0.293 local terms energy: -78.910052 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -15.940 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.157143 Total energy: -183.678718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.678718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.035684 (E_RNA) where: Base-Base interactions energy: -120.572 where: short stacking energy: -40.923 Base-Backbone interact. energy: -1.314 local terms energy: -63.148984 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -14.551 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -14.025 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.221429 Total energy: -161.555980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.555980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.600873 (E_RNA) where: Base-Base interactions energy: -108.590 where: short stacking energy: -41.374 Base-Backbone interact. energy: -1.100 local terms energy: -53.910388 where: bonds (distance) C4'-P energy: -9.706 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -10.343 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: 5 ===================================== Write number: 386 Temperature: 1.285714 Total energy: -163.751193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.751193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.126495 (E_RNA) where: Base-Base interactions energy: -109.707 where: short stacking energy: -43.264 Base-Backbone interact. energy: -0.315 local terms energy: -61.103941 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -13.290 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -9.650 Dist. restrs. and SS energy: 7.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -142.602252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.602252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.365044 (E_RNA) where: Base-Base interactions energy: -100.191 where: short stacking energy: -37.754 Base-Backbone interact. energy: 0.454 local terms energy: -48.929515 where: bonds (distance) C4'-P energy: -7.218 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -4.674 tors. eta vs tors. theta energy: -10.707 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.301 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -234.648929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.648929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.788695 (E_RNA) where: Base-Base interactions energy: -151.855 where: short stacking energy: -60.009 Base-Backbone interact. energy: -0.324 local terms energy: -82.610264 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -16.159 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 387 Temperature: 0.964286 Total energy: -237.364087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.364087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.824045 (E_RNA) where: Base-Base interactions energy: -155.918 where: short stacking energy: -67.203 Base-Backbone interact. energy: -0.428 local terms energy: -83.953290 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -18.851 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.028571 Total energy: -207.902146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.902146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.389968 (E_RNA) where: Base-Base interactions energy: -140.229 where: short stacking energy: -61.927 Base-Backbone interact. energy: -0.289 local terms energy: -68.292550 where: bonds (distance) C4'-P energy: -9.115 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -16.918 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.092857 Total energy: -195.435029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.435029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.705346 (E_RNA) where: Base-Base interactions energy: -128.086 where: short stacking energy: -46.387 Base-Backbone interact. energy: -1.718 local terms energy: -65.900814 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 387 Temperature: 1.157143 Total energy: -206.424288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.424288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.301403 (E_RNA) where: Base-Base interactions energy: -131.345 where: short stacking energy: -58.679 Base-Backbone interact. energy: -0.139 local terms energy: -77.567291 where: bonds (distance) C4'-P energy: -10.817 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -17.994 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.221429 Total energy: -163.014794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.014794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.651993 (E_RNA) where: Base-Base interactions energy: -117.479 where: short stacking energy: -46.325 Base-Backbone interact. energy: 0.269 local terms energy: -51.441887 where: bonds (distance) C4'-P energy: -11.700 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -5.668 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -7.185 Dist. restrs. and SS energy: 5.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.285714 Total energy: -157.802589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.802589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.281235 (E_RNA) where: Base-Base interactions energy: -101.677 where: short stacking energy: -42.697 Base-Backbone interact. energy: -0.473 local terms energy: -59.130852 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 3.479 (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: 387 Temperature: 1.350000 Total energy: -143.960736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.960736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.390848 (E_RNA) where: Base-Base interactions energy: -92.507 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.228 local terms energy: -56.618330 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -10.500 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -231.968298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.968298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.420287 (E_RNA) where: Base-Base interactions energy: -144.123 where: short stacking energy: -60.990 Base-Backbone interact. energy: -0.405 local terms energy: -88.294481 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -18.793 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.964286 Total energy: -235.121285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.121285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.262958 (E_RNA) where: Base-Base interactions energy: -159.573 where: short stacking energy: -69.029 Base-Backbone interact. energy: -0.516 local terms energy: -75.802846 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.028571 Total energy: -217.976220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.976220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.140929 (E_RNA) where: Base-Base interactions energy: -140.081 where: short stacking energy: -61.557 Base-Backbone interact. energy: -0.332 local terms energy: -77.727383 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.092857 Total energy: -204.176399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.176399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.389332 (E_RNA) where: Base-Base interactions energy: -138.262 where: short stacking energy: -58.662 Base-Backbone interact. energy: -1.354 local terms energy: -64.773250 where: bonds (distance) C4'-P energy: -6.676 bonds (distance) P-C4' energy: -16.983 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -12.206 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.157143 Total energy: -197.230586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.230586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.972339 (E_RNA) where: Base-Base interactions energy: -134.134 where: short stacking energy: -55.404 Base-Backbone interact. energy: 2.405 local terms energy: -66.625641 where: bonds (distance) C4'-P energy: -11.805 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -7.256 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.221429 Total energy: -158.833413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.833413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.282156 (E_RNA) where: Base-Base interactions energy: -102.773 where: short stacking energy: -35.441 Base-Backbone interact. energy: -1.379 local terms energy: -59.129909 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -8.975 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.285714 Total energy: -162.277898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.277898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.108512 (E_RNA) where: Base-Base interactions energy: -112.324 where: short stacking energy: -45.824 Base-Backbone interact. energy: -0.256 local terms energy: -54.527643 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -12.665 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -9.232 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -123.150889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.150889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.117784 (E_RNA) where: Base-Base interactions energy: -73.513 where: short stacking energy: -37.846 Base-Backbone interact. energy: 0.590 local terms energy: -61.632712 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -8.082 tors. eta vs tors. theta energy: -9.823 Dist. restrs. and SS energy: 8.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -238.776301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.776301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.837094 (E_RNA) where: Base-Base interactions energy: -152.181 where: short stacking energy: -64.417 Base-Backbone interact. energy: -0.519 local terms energy: -86.137118 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.964286 Total energy: -230.014958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.014958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.374830 (E_RNA) where: Base-Base interactions energy: -159.886 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.459 local terms energy: -71.711863 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -11.479 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.028571 Total energy: -218.730036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.730036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.702123 (E_RNA) where: Base-Base interactions energy: -145.130 where: short stacking energy: -58.014 Base-Backbone interact. energy: 0.062 local terms energy: -75.075456 where: bonds (distance) C4'-P energy: -17.584 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -15.271 Dist. restrs. and SS energy: 0.972 (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: 7 ===================================== Write number: 389 Temperature: 1.092857 Total energy: -204.860717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.860717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.378098 (E_RNA) where: Base-Base interactions energy: -136.419 where: short stacking energy: -60.358 Base-Backbone interact. energy: -0.669 local terms energy: -68.289812 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 389 Temperature: 1.157143 Total energy: -189.959484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.959484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.701046 (E_RNA) where: Base-Base interactions energy: -132.952 where: short stacking energy: -51.314 Base-Backbone interact. energy: -0.233 local terms energy: -60.790060 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -10.862 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.274 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.221429 Total energy: -176.752803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.752803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.564189 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -45.949 Base-Backbone interact. energy: -0.226 local terms energy: -59.545077 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -6.748 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.285714 Total energy: -138.585142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.585142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.453391 (E_RNA) where: Base-Base interactions energy: -93.087 where: short stacking energy: -41.678 Base-Backbone interact. energy: 2.810 local terms energy: -53.176643 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -8.450 flat angles C4'-P-C4' energy: -19.009 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 4.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -156.481751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.481751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.175690 (E_RNA) where: Base-Base interactions energy: -106.372 where: short stacking energy: -36.271 Base-Backbone interact. energy: -0.311 local terms energy: -53.724076 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -12.369 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -8.073 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -248.375480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.375480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.509222 (E_RNA) where: Base-Base interactions energy: -161.431 where: short stacking energy: -71.732 Base-Backbone interact. energy: -0.416 local terms energy: -86.893202 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -21.096 Dist. restrs. and SS energy: 0.134 (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: 8 ===================================== Write number: 390 Temperature: 0.964286 Total energy: -235.436730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.436730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.737213 (E_RNA) where: Base-Base interactions energy: -153.515 where: short stacking energy: -61.467 Base-Backbone interact. energy: -0.399 local terms energy: -82.614139 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.791 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.028571 Total energy: -210.044338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.044338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.093967 (E_RNA) where: Base-Base interactions energy: -146.718 where: short stacking energy: -60.934 Base-Backbone interact. energy: 0.266 local terms energy: -63.947567 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -10.646 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.092857 Total energy: -217.302983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.302983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.519797 (E_RNA) where: Base-Base interactions energy: -140.151 where: short stacking energy: -57.728 Base-Backbone interact. energy: -0.524 local terms energy: -76.844120 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -16.213 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 390 Temperature: 1.157143 Total energy: -181.363794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.363794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.736621 (E_RNA) where: Base-Base interactions energy: -119.502 where: short stacking energy: -42.406 Base-Backbone interact. energy: -0.252 local terms energy: -64.982307 where: bonds (distance) C4'-P energy: -13.394 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -11.703 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 390 Temperature: 1.221429 Total energy: -187.418735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.418735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.872682 (E_RNA) where: Base-Base interactions energy: -128.563 where: short stacking energy: -42.830 Base-Backbone interact. energy: -0.260 local terms energy: -62.395041 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.345 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 390 Temperature: 1.285714 Total energy: -144.220840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.220840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.996570 (E_RNA) where: Base-Base interactions energy: -90.638 where: short stacking energy: -35.360 Base-Backbone interact. energy: -0.506 local terms energy: -59.749161 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -10.359 flat angles C4'-P-C4' energy: -12.093 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 4.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -128.479639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.479639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.791363 (E_RNA) where: Base-Base interactions energy: -85.265 where: short stacking energy: -34.735 Base-Backbone interact. energy: -0.832 local terms energy: -53.693848 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -3.630 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 11.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -236.189181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.189181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.398664 (E_RNA) where: Base-Base interactions energy: -157.795 where: short stacking energy: -66.075 Base-Backbone interact. energy: -0.443 local terms energy: -78.237172 where: bonds (distance) C4'-P energy: -10.844 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -20.865 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.964286 Total energy: -217.089341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.089341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.648660 (E_RNA) where: Base-Base interactions energy: -137.272 where: short stacking energy: -56.178 Base-Backbone interact. energy: -0.541 local terms energy: -80.413609 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -17.615 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.028571 Total energy: -201.461053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.461053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.348779 (E_RNA) where: Base-Base interactions energy: -135.504 where: short stacking energy: -48.597 Base-Backbone interact. energy: -0.204 local terms energy: -66.641218 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -8.322 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -14.309 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.092857 Total energy: -209.626903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.626903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.010679 (E_RNA) where: Base-Base interactions energy: -137.061 where: short stacking energy: -61.068 Base-Backbone interact. energy: -0.421 local terms energy: -72.529454 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -16.664 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -15.963 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 391 Temperature: 1.157143 Total energy: -175.665391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.665391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.399453 (E_RNA) where: Base-Base interactions energy: -110.763 where: short stacking energy: -39.561 Base-Backbone interact. energy: -0.205 local terms energy: -70.431564 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 5.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.221429 Total energy: -199.958451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.958451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.993088 (E_RNA) where: Base-Base interactions energy: -138.709 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.749 local terms energy: -61.878037 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -8.307 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -13.691 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.285714 Total energy: -164.609046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.609046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.996134 (E_RNA) where: Base-Base interactions energy: -103.494 where: short stacking energy: -44.185 Base-Backbone interact. energy: -0.272 local terms energy: -67.642267 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 6.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -127.810193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.810193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.507931 (E_RNA) where: Base-Base interactions energy: -87.291 where: short stacking energy: -30.565 Base-Backbone interact. energy: -0.822 local terms energy: -47.394908 where: bonds (distance) C4'-P energy: -10.545 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 7.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -241.119143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.119143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.172304 (E_RNA) where: Base-Base interactions energy: -159.420 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.482 local terms energy: -81.270708 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.964286 Total energy: -222.867769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.867769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.046331 (E_RNA) where: Base-Base interactions energy: -145.641 where: short stacking energy: -65.220 Base-Backbone interact. energy: -0.393 local terms energy: -77.012221 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -13.223 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -20.381 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: 7 ===================================== Write number: 392 Temperature: 1.028571 Total energy: -200.586414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.586414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.613264 (E_RNA) where: Base-Base interactions energy: -123.905 where: short stacking energy: -44.794 Base-Backbone interact. energy: -0.494 local terms energy: -76.213584 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -15.859 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.092857 Total energy: -221.991513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.991513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.031404 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -55.655 Base-Backbone interact. energy: -0.141 local terms energy: -78.203896 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -14.185 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 392 Temperature: 1.157143 Total energy: -198.902591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.902591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.272292 (E_RNA) where: Base-Base interactions energy: -133.985 where: short stacking energy: -59.238 Base-Backbone interact. energy: -0.340 local terms energy: -66.115232 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -15.479 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 392 Temperature: 1.221429 Total energy: -164.568136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.568136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.095600 (E_RNA) where: Base-Base interactions energy: -109.037 where: short stacking energy: -24.168 Base-Backbone interact. energy: -0.282 local terms energy: -58.776823 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.388 flat angles P-C4'-P energy: -8.781 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.285714 Total energy: -147.857741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.857741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.343047 (E_RNA) where: Base-Base interactions energy: -105.450 where: short stacking energy: -42.091 Base-Backbone interact. energy: -0.548 local terms energy: -48.519481 where: bonds (distance) C4'-P energy: -5.270 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -9.730 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -7.616 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -134.807395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.807395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.397443 (E_RNA) where: Base-Base interactions energy: -84.565 where: short stacking energy: -23.823 Base-Backbone interact. energy: -0.639 local terms energy: -53.193293 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: 1.824 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: 1, replica: 4 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -235.745409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.745409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.839659 (E_RNA) where: Base-Base interactions energy: -152.494 where: short stacking energy: -66.341 Base-Backbone interact. energy: -0.398 local terms energy: -82.948072 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 393 Temperature: 0.964286 Total energy: -213.392111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.392111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.224495 (E_RNA) where: Base-Base interactions energy: -141.027 where: short stacking energy: -56.067 Base-Backbone interact. energy: -0.344 local terms energy: -72.853439 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -15.140 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.028571 Total energy: -224.261561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.261561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.543118 (E_RNA) where: Base-Base interactions energy: -155.349 where: short stacking energy: -67.905 Base-Backbone interact. energy: -0.330 local terms energy: -70.025371 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 393 Temperature: 1.092857 Total energy: -212.037612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.037612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.347704 (E_RNA) where: Base-Base interactions energy: -136.598 where: short stacking energy: -54.168 Base-Backbone interact. energy: -0.211 local terms energy: -76.455010 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.916 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.157143 Total energy: -209.904040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.904040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.072608 (E_RNA) where: Base-Base interactions energy: -134.791 where: short stacking energy: -56.482 Base-Backbone interact. energy: 0.499 local terms energy: -75.793142 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.320 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -13.764 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.221429 Total energy: -162.918407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.918407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.961719 (E_RNA) where: Base-Base interactions energy: -110.838 where: short stacking energy: -24.505 Base-Backbone interact. energy: -0.364 local terms energy: -54.760301 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -12.199 flat angles C4'-P-C4' energy: -8.733 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.528 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 393 Temperature: 1.285714 Total energy: -142.553408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.553408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.461747 (E_RNA) where: Base-Base interactions energy: -88.952 where: short stacking energy: -27.669 Base-Backbone interact. energy: -0.244 local terms energy: -57.266541 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -14.340 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 3.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -145.497230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.497230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.547493 (E_RNA) where: Base-Base interactions energy: -98.463 where: short stacking energy: -38.166 Base-Backbone interact. energy: -0.172 local terms energy: -48.912536 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -11.299 flat angles C4'-P-C4' energy: -12.098 flat angles P-C4'-P energy: -5.614 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -244.877308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.877308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.052372 (E_RNA) where: Base-Base interactions energy: -158.424 where: short stacking energy: -70.635 Base-Backbone interact. energy: -0.397 local terms energy: -86.231079 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -11.623 tors. eta vs tors. theta energy: -21.055 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.964286 Total energy: -219.210692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.210692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.072993 (E_RNA) where: Base-Base interactions energy: -148.085 where: short stacking energy: -58.797 Base-Backbone interact. energy: -1.170 local terms energy: -70.817847 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -15.236 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.028571 Total energy: -214.811712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.811712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.865811 (E_RNA) where: Base-Base interactions energy: -143.905 where: short stacking energy: -60.927 Base-Backbone interact. energy: -0.142 local terms energy: -70.854155 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -7.106 tors. eta vs tors. theta energy: -15.261 Dist. restrs. and SS energy: 0.054 (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: 1 ===================================== Write number: 394 Temperature: 1.092857 Total energy: -202.164033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.164033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.164033 (E_RNA) where: Base-Base interactions energy: -143.281 where: short stacking energy: -58.106 Base-Backbone interact. energy: -0.378 local terms energy: -59.581150 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -12.452 flat angles C4'-P-C4' energy: -11.371 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.157143 Total energy: -171.288811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.288811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.587687 (E_RNA) where: Base-Base interactions energy: -111.040 where: short stacking energy: -43.725 Base-Backbone interact. energy: -0.184 local terms energy: -63.364292 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: -9.486 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.221429 Total energy: -195.338638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.338638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.211162 (E_RNA) where: Base-Base interactions energy: -130.419 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.221 local terms energy: -66.935680 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -12.897 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -17.153 Dist. restrs. and SS energy: 1.873 (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: 3 ===================================== Write number: 394 Temperature: 1.285714 Total energy: -159.285323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.285323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.771641 (E_RNA) where: Base-Base interactions energy: -105.775 where: short stacking energy: -36.113 Base-Backbone interact. energy: 0.030 local terms energy: -56.142251 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -10.065 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -161.793922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.793922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.550238 (E_RNA) where: Base-Base interactions energy: -100.057 where: short stacking energy: -44.568 Base-Backbone interact. energy: -0.143 local terms energy: -65.349993 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -10.852 Dist. restrs. and SS energy: 3.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -229.386653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.386653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.491064 (E_RNA) where: Base-Base interactions energy: -154.541 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.577 local terms energy: -74.372475 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -15.456 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.964286 Total energy: -216.838193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.838193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.726295 (E_RNA) where: Base-Base interactions energy: -147.277 where: short stacking energy: -63.501 Base-Backbone interact. energy: -0.251 local terms energy: -70.198707 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -14.298 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: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.028571 Total energy: -208.355974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.355974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.470662 (E_RNA) where: Base-Base interactions energy: -146.913 where: short stacking energy: -51.007 Base-Backbone interact. energy: -0.150 local terms energy: -61.407597 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -12.521 flat angles C4'-P-C4' energy: -11.065 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -11.764 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 395 Temperature: 1.092857 Total energy: -216.985764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.985764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.724698 (E_RNA) where: Base-Base interactions energy: -138.501 where: short stacking energy: -60.693 Base-Backbone interact. energy: -0.305 local terms energy: -78.986566 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 395 Temperature: 1.157143 Total energy: -147.462000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.462000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.313674 (E_RNA) where: Base-Base interactions energy: -102.216 where: short stacking energy: -32.893 Base-Backbone interact. energy: -0.426 local terms energy: -47.671227 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -4.303 tors. eta vs tors. theta energy: -4.110 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: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.221429 Total energy: -200.186521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.186521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.576963 (E_RNA) where: Base-Base interactions energy: -128.223 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.305 local terms energy: -73.693742 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 395 Temperature: 1.285714 Total energy: -161.243032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.243032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.067914 (E_RNA) where: Base-Base interactions energy: -112.530 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.664 local terms energy: -49.874293 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -14.047 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -5.797 tors. eta vs tors. theta energy: -3.016 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -176.357537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.357537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.994750 (E_RNA) where: Base-Base interactions energy: -116.047 where: short stacking energy: -47.354 Base-Backbone interact. energy: -0.116 local terms energy: -68.334888 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -13.189 Dist. restrs. and SS energy: 6.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -230.881605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.881605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.042614 (E_RNA) where: Base-Base interactions energy: -153.701 where: short stacking energy: -62.945 Base-Backbone interact. energy: -0.488 local terms energy: -76.854119 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -15.828 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 396 Temperature: 0.964286 Total energy: -214.103842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.103842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.820551 (E_RNA) where: Base-Base interactions energy: -141.435 where: short stacking energy: -53.731 Base-Backbone interact. energy: -0.350 local terms energy: -74.100276 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -15.855 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 396 Temperature: 1.028571 Total energy: -227.518630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.518630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.666684 (E_RNA) where: Base-Base interactions energy: -141.218 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.481 local terms energy: -86.842341 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.092857 Total energy: -212.763349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.763349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.186121 (E_RNA) where: Base-Base interactions energy: -137.161 where: short stacking energy: -56.049 Base-Backbone interact. energy: -0.306 local terms energy: -75.719137 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -13.500 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.157143 Total energy: -193.151299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.151299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.709637 (E_RNA) where: Base-Base interactions energy: -131.320 where: short stacking energy: -49.276 Base-Backbone interact. energy: -0.318 local terms energy: -63.039536 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 396 Temperature: 1.221429 Total energy: -153.339727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.339727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.817753 (E_RNA) where: Base-Base interactions energy: -106.655 where: short stacking energy: -45.535 Base-Backbone interact. energy: -0.701 local terms energy: -53.462333 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -6.116 flat angles P-C4'-P energy: -2.755 tors. eta vs tors. theta energy: -9.539 Dist. restrs. and SS energy: 7.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 396 Temperature: 1.285714 Total energy: -168.762880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.762880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.491642 (E_RNA) where: Base-Base interactions energy: -112.654 where: short stacking energy: -45.893 Base-Backbone interact. energy: -0.257 local terms energy: -59.196899 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -13.863 flat angles C4'-P-C4' energy: -11.342 flat angles P-C4'-P energy: -4.650 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 2.729 (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: 3 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -156.198451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.198451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.410178 (E_RNA) where: Base-Base interactions energy: -109.473 where: short stacking energy: -39.626 Base-Backbone interact. energy: -0.794 local terms energy: -46.948927 where: bonds (distance) C4'-P energy: -7.553 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -11.548 flat angles P-C4'-P energy: -4.389 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -240.766330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.766330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.923011 (E_RNA) where: Base-Base interactions energy: -157.856 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.516 local terms energy: -82.551648 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 397 Temperature: 0.964286 Total energy: -234.779991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.779991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.971690 (E_RNA) where: Base-Base interactions energy: -156.646 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.212 local terms energy: -78.796885 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 397 Temperature: 1.028571 Total energy: -202.001674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.001674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.337727 (E_RNA) where: Base-Base interactions energy: -127.797 where: short stacking energy: -47.889 Base-Backbone interact. energy: -0.451 local terms energy: -74.862472 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -14.424 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.092857 Total energy: -177.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.378237 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -47.704 Base-Backbone interact. energy: -0.091 local terms energy: -62.095871 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -13.087 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.157143 Total energy: -201.100104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.100104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.529100 (E_RNA) where: Base-Base interactions energy: -131.245 where: short stacking energy: -53.784 Base-Backbone interact. energy: -0.407 local terms energy: -69.877267 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -12.736 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.221429 Total energy: -167.787965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.787965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.207049 (E_RNA) where: Base-Base interactions energy: -102.517 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.141 local terms energy: -68.548474 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -10.724 Dist. restrs. and SS energy: 3.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.285714 Total energy: -156.769010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.769010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.492473 (E_RNA) where: Base-Base interactions energy: -105.516 where: short stacking energy: -42.498 Base-Backbone interact. energy: -0.168 local terms energy: -57.808066 where: bonds (distance) C4'-P energy: -11.331 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 6.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -157.983101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.983101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.297037 (E_RNA) where: Base-Base interactions energy: -109.865 where: short stacking energy: -36.338 Base-Backbone interact. energy: -0.863 local terms energy: -50.569023 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -10.954 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -241.978785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.978785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.158695 (E_RNA) where: Base-Base interactions energy: -156.478 where: short stacking energy: -70.926 Base-Backbone interact. energy: -0.396 local terms energy: -85.284472 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -15.842 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.964286 Total energy: -234.269418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.269418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.309319 (E_RNA) where: Base-Base interactions energy: -156.834 where: short stacking energy: -69.649 Base-Backbone interact. energy: -0.336 local terms energy: -78.933578 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.028571 Total energy: -211.761677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.761677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.591768 (E_RNA) where: Base-Base interactions energy: -131.312 where: short stacking energy: -49.934 Base-Backbone interact. energy: -0.445 local terms energy: -80.834312 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -15.548 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -14.428 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: 398 Temperature: 1.092857 Total energy: -198.915250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.915250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.599723 (E_RNA) where: Base-Base interactions energy: -137.301 where: short stacking energy: -54.488 Base-Backbone interact. energy: -0.017 local terms energy: -64.263759 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -10.732 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.982 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.157143 Total energy: -176.160970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.160970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.780376 (E_RNA) where: Base-Base interactions energy: -113.798 where: short stacking energy: -47.836 Base-Backbone interact. energy: -0.560 local terms energy: -64.422743 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -4.822 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.221429 Total energy: -194.275502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.275502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.784525 (E_RNA) where: Base-Base interactions energy: -128.988 where: short stacking energy: -50.034 Base-Backbone interact. energy: 0.629 local terms energy: -66.425628 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -7.273 tors. eta vs tors. theta energy: -15.829 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: 7, replica: 3 ===================================== Write number: 398 Temperature: 1.285714 Total energy: -166.740902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.740902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.389161 (E_RNA) where: Base-Base interactions energy: -109.726 where: short stacking energy: -41.449 Base-Backbone interact. energy: -0.847 local terms energy: -56.816789 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -16.544 flat angles C4'-P-C4' energy: -11.452 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -4.644 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -145.724680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.724680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.102666 (E_RNA) where: Base-Base interactions energy: -87.600 where: short stacking energy: -35.174 Base-Backbone interact. energy: -0.164 local terms energy: -61.338116 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -8.162 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -236.466697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.466697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.619946 (E_RNA) where: Base-Base interactions energy: -156.712 where: short stacking energy: -65.437 Base-Backbone interact. energy: -0.388 local terms energy: -79.519909 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -15.573 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.964286 Total energy: -217.025096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.025096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.765459 (E_RNA) where: Base-Base interactions energy: -134.818 where: short stacking energy: -56.287 Base-Backbone interact. energy: -0.450 local terms energy: -82.497179 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.028571 Total energy: -220.378261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.697154 (E_RNA) where: Base-Base interactions energy: -139.011 where: short stacking energy: -54.573 Base-Backbone interact. energy: -0.180 local terms energy: -81.610701 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -17.659 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.092857 Total energy: -189.190856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.190856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.490746 (E_RNA) where: Base-Base interactions energy: -124.473 where: short stacking energy: -44.830 Base-Backbone interact. energy: -0.266 local terms energy: -65.751948 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -6.055 tors. eta vs tors. theta energy: -15.634 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.157143 Total energy: -188.970447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.970447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.826606 (E_RNA) where: Base-Base interactions energy: -137.433 where: short stacking energy: -60.900 Base-Backbone interact. energy: -0.065 local terms energy: -53.918747 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: 0.070 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.591 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.221429 Total energy: -177.068817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.068817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.513919 (E_RNA) where: Base-Base interactions energy: -114.445 where: short stacking energy: -36.901 Base-Backbone interact. energy: -1.463 local terms energy: -63.469959 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.864 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 399 Temperature: 1.285714 Total energy: -195.550258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.550258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.625025 (E_RNA) where: Base-Base interactions energy: -135.394 where: short stacking energy: -56.728 Base-Backbone interact. energy: 0.512 local terms energy: -60.742854 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -14.585 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -11.036 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -152.736185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.736185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.671765 (E_RNA) where: Base-Base interactions energy: -106.758 where: short stacking energy: -40.222 Base-Backbone interact. energy: 0.679 local terms energy: -49.627280 where: bonds (distance) C4'-P energy: -5.454 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -6.233 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -12.873 Dist. restrs. and SS energy: 2.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -235.541452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.541452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.818552 (E_RNA) where: Base-Base interactions energy: -152.364 where: short stacking energy: -61.930 Base-Backbone interact. energy: 0.063 local terms energy: -83.517883 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -12.314 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.964286 Total energy: -212.427250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.427250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.593960 (E_RNA) where: Base-Base interactions energy: -137.804 where: short stacking energy: -55.028 Base-Backbone interact. energy: -0.467 local terms energy: -74.322974 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -15.031 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.028571 Total energy: -224.227229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.227229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.883873 (E_RNA) where: Base-Base interactions energy: -144.260 where: short stacking energy: -59.988 Base-Backbone interact. energy: -0.275 local terms energy: -80.653065 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.657 (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: 6 ===================================== Write number: 400 Temperature: 1.092857 Total energy: -196.656884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.656884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.008154 (E_RNA) where: Base-Base interactions energy: -124.408 where: short stacking energy: -45.971 Base-Backbone interact. energy: 0.686 local terms energy: -76.286350 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -15.045 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.157143 Total energy: -186.049977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.049977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.161444 (E_RNA) where: Base-Base interactions energy: -129.753 where: short stacking energy: -47.831 Base-Backbone interact. energy: -1.341 local terms energy: -55.066927 where: bonds (distance) C4'-P energy: -14.393 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.221429 Total energy: -190.928822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.928822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.838169 (E_RNA) where: Base-Base interactions energy: -122.013 where: short stacking energy: -50.465 Base-Backbone interact. energy: -0.642 local terms energy: -71.362328 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.880 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.285714 Total energy: -165.208979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.208979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.126895 (E_RNA) where: Base-Base interactions energy: -113.485 where: short stacking energy: -43.957 Base-Backbone interact. energy: -0.019 local terms energy: -55.623155 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -11.641 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -3.551 tors. eta vs tors. theta energy: -7.823 Dist. restrs. and SS energy: 3.918 (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: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -188.872516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.872516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.980078 (E_RNA) where: Base-Base interactions energy: -128.528 where: short stacking energy: -46.274 Base-Backbone interact. energy: 2.495 local terms energy: -62.947791 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -15.886 flat angles C4'-P-C4' energy: -12.660 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -238.640225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.640225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.924842 (E_RNA) where: Base-Base interactions energy: -155.802 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.494 local terms energy: -83.434732 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.964286 Total energy: -240.379543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.379543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.401906 (E_RNA) where: Base-Base interactions energy: -154.921 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.106 local terms energy: -85.374648 where: bonds (distance) C4'-P energy: -15.381 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -20.491 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: 8 ===================================== Write number: 401 Temperature: 1.028571 Total energy: -215.426480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.426480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.377150 (E_RNA) where: Base-Base interactions energy: -143.022 where: short stacking energy: -63.285 Base-Backbone interact. energy: -0.221 local terms energy: -73.133911 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -17.711 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: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.092857 Total energy: -197.435764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.435764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.562678 (E_RNA) where: Base-Base interactions energy: -128.185 where: short stacking energy: -40.095 Base-Backbone interact. energy: -1.340 local terms energy: -68.037026 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -8.135 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: 6 ===================================== Write number: 401 Temperature: 1.157143 Total energy: -184.164503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.164503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.911816 (E_RNA) where: Base-Base interactions energy: -124.103 where: short stacking energy: -51.569 Base-Backbone interact. energy: 1.086 local terms energy: -64.895073 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -8.937 tors. eta vs tors. theta energy: -16.733 Dist. restrs. and SS energy: 3.747 (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: 2 ===================================== Write number: 401 Temperature: 1.221429 Total energy: -181.657686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.657686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.846340 (E_RNA) where: Base-Base interactions energy: -129.425 where: short stacking energy: -52.619 Base-Backbone interact. energy: -0.077 local terms energy: -53.343669 where: bonds (distance) C4'-P energy: -11.663 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -11.807 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.285714 Total energy: -159.629461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.629461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.822711 (E_RNA) where: Base-Base interactions energy: -117.232 where: short stacking energy: -49.248 Base-Backbone interact. energy: -0.009 local terms energy: -44.581963 where: bonds (distance) C4'-P energy: -6.554 bonds (distance) P-C4' energy: -10.743 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -9.734 tors. eta vs tors. theta energy: -3.782 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -153.190894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.190894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.880104 (E_RNA) where: Base-Base interactions energy: -98.745 where: short stacking energy: -43.159 Base-Backbone interact. energy: 1.105 local terms energy: -59.239312 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -8.547 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -242.313285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.313285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.637519 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -71.266 Base-Backbone interact. energy: -0.479 local terms energy: -81.448713 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -12.561 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 402 Temperature: 0.964286 Total energy: -235.038643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.038643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.300646 (E_RNA) where: Base-Base interactions energy: -161.287 where: short stacking energy: -69.382 Base-Backbone interact. energy: -0.632 local terms energy: -73.381842 where: bonds (distance) C4'-P energy: -11.379 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -10.962 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.028571 Total energy: -206.573204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.573204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.081691 (E_RNA) where: Base-Base interactions energy: -127.740 where: short stacking energy: -51.834 Base-Backbone interact. energy: -0.755 local terms energy: -78.586745 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -12.973 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: 3 ===================================== Write number: 402 Temperature: 1.092857 Total energy: -189.748943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.748943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.911168 (E_RNA) where: Base-Base interactions energy: -116.713 where: short stacking energy: -41.226 Base-Backbone interact. energy: 0.258 local terms energy: -74.456173 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -8.334 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.157143 Total energy: -192.139918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.139918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.575560 (E_RNA) where: Base-Base interactions energy: -128.300 where: short stacking energy: -48.341 Base-Backbone interact. energy: -0.382 local terms energy: -63.925574 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -15.714 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.221429 Total energy: -158.711681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.711681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.891495 (E_RNA) where: Base-Base interactions energy: -95.353 where: short stacking energy: -30.505 Base-Backbone interact. energy: 1.707 local terms energy: -67.244984 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 2.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 402 Temperature: 1.285714 Total energy: -169.550222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.550222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.253157 (E_RNA) where: Base-Base interactions energy: -108.712 where: short stacking energy: -42.971 Base-Backbone interact. energy: -0.038 local terms energy: -62.503574 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -9.187 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -141.837450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.837450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.308530 (E_RNA) where: Base-Base interactions energy: -89.171 where: short stacking energy: -20.798 Base-Backbone interact. energy: -0.310 local terms energy: -62.135876 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -12.903 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 8.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -247.168148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.168148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.353256 (E_RNA) where: Base-Base interactions energy: -163.138 where: short stacking energy: -69.580 Base-Backbone interact. energy: -0.439 local terms energy: -83.775899 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.964286 Total energy: -202.085633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.085633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.786560 (E_RNA) where: Base-Base interactions energy: -132.115 where: short stacking energy: -46.154 Base-Backbone interact. energy: -0.499 local terms energy: -70.172814 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -15.113 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -11.499 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: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.028571 Total energy: -229.386134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.386134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.499848 (E_RNA) where: Base-Base interactions energy: -151.461 where: short stacking energy: -62.804 Base-Backbone interact. energy: -0.287 local terms energy: -78.000466 where: bonds (distance) C4'-P energy: -12.361 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -16.641 Dist. restrs. and SS energy: 0.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.092857 Total energy: -189.805110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.805110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.209381 (E_RNA) where: Base-Base interactions energy: -130.158 where: short stacking energy: -50.302 Base-Backbone interact. energy: -0.132 local terms energy: -61.495463 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -9.013 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.157143 Total energy: -199.487114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.487114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.580342 (E_RNA) where: Base-Base interactions energy: -132.424 where: short stacking energy: -46.848 Base-Backbone interact. energy: -1.281 local terms energy: -65.876140 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -12.862 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.221429 Total energy: -190.463356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.463356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.902998 (E_RNA) where: Base-Base interactions energy: -132.065 where: short stacking energy: -52.003 Base-Backbone interact. energy: -0.131 local terms energy: -58.707584 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -12.433 flat angles C4'-P-C4' energy: -16.154 flat angles P-C4'-P energy: -2.409 tors. eta vs tors. theta energy: -13.779 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.285714 Total energy: -134.457780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.457780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.319912 (E_RNA) where: Base-Base interactions energy: -77.788 where: short stacking energy: -30.299 Base-Backbone interact. energy: -0.693 local terms energy: -63.839037 where: bonds (distance) C4'-P energy: -8.841 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -10.610 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 7.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -148.216424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.216424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.961235 (E_RNA) where: Base-Base interactions energy: -89.681 where: short stacking energy: -35.425 Base-Backbone interact. energy: -0.841 local terms energy: -60.803175 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -15.494 flat angles P-C4'-P energy: -8.981 tors. eta vs tors. theta energy: -6.918 Dist. restrs. and SS energy: 2.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -239.155532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.155532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.534230 (E_RNA) where: Base-Base interactions energy: -156.471 where: short stacking energy: -65.741 Base-Backbone interact. energy: -0.345 local terms energy: -82.815807 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -19.757 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.964286 Total energy: -221.604158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.604158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.171063 (E_RNA) where: Base-Base interactions energy: -148.428 where: short stacking energy: -67.617 Base-Backbone interact. energy: -0.535 local terms energy: -75.207973 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -15.215 Dist. restrs. and SS energy: 2.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.028571 Total energy: -198.119684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.119684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.036641 (E_RNA) where: Base-Base interactions energy: -134.040 where: short stacking energy: -58.490 Base-Backbone interact. energy: -0.181 local terms energy: -65.229202 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.092857 Total energy: -230.828086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.828086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.048655 (E_RNA) where: Base-Base interactions energy: -154.220 where: short stacking energy: -67.601 Base-Backbone interact. energy: -0.232 local terms energy: -76.639934 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -10.794 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.157143 Total energy: -188.790222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.790222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.370911 (E_RNA) where: Base-Base interactions energy: -128.025 where: short stacking energy: -53.193 Base-Backbone interact. energy: -0.273 local terms energy: -62.566136 where: bonds (distance) C4'-P energy: -11.986 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -12.157 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.493 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.221429 Total energy: -186.798219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.798219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.928631 (E_RNA) where: Base-Base interactions energy: -127.709 where: short stacking energy: -49.393 Base-Backbone interact. energy: -1.392 local terms energy: -57.917595 where: bonds (distance) C4'-P energy: -8.477 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.285714 Total energy: -124.616072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.616072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.630542 (E_RNA) where: Base-Base interactions energy: -83.060 where: short stacking energy: -35.226 Base-Backbone interact. energy: -0.009 local terms energy: -49.561723 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -11.559 flat angles C4'-P-C4' energy: -10.323 flat angles P-C4'-P energy: -3.327 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 8.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -137.949251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.949251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.175294 (E_RNA) where: Base-Base interactions energy: -83.805 where: short stacking energy: -34.866 Base-Backbone interact. energy: -0.286 local terms energy: -60.083982 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -7.584 tors. eta vs tors. theta energy: -9.399 Dist. restrs. and SS energy: 6.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -241.252221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.252221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.777407 (E_RNA) where: Base-Base interactions energy: -152.964 where: short stacking energy: -61.255 Base-Backbone interact. energy: -0.238 local terms energy: -88.574536 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -19.791 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.964286 Total energy: -208.285656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.285656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.603499 (E_RNA) where: Base-Base interactions energy: -136.928 where: short stacking energy: -61.686 Base-Backbone interact. energy: -0.049 local terms energy: -71.796640 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -13.619 Dist. restrs. and SS energy: 0.318 (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: 8 ===================================== Write number: 405 Temperature: 1.028571 Total energy: -205.156531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.156531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.657035 (E_RNA) where: Base-Base interactions energy: -135.724 where: short stacking energy: -57.850 Base-Backbone interact. energy: 0.317 local terms energy: -72.249955 where: bonds (distance) C4'-P energy: -14.089 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -14.686 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: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.092857 Total energy: -199.770458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.770458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.216297 (E_RNA) where: Base-Base interactions energy: -128.274 where: short stacking energy: -47.335 Base-Backbone interact. energy: -0.232 local terms energy: -71.711194 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -11.045 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.157143 Total energy: -202.119436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.119436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.141531 (E_RNA) where: Base-Base interactions energy: -138.875 where: short stacking energy: -55.683 Base-Backbone interact. energy: -0.091 local terms energy: -64.175918 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -16.464 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.221429 Total energy: -175.198127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.198127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.689646 (E_RNA) where: Base-Base interactions energy: -114.699 where: short stacking energy: -41.118 Base-Backbone interact. energy: -0.478 local terms energy: -61.512374 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -8.505 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -10.273 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.285714 Total energy: -174.420441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.420441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.330899 (E_RNA) where: Base-Base interactions energy: -120.371 where: short stacking energy: -43.736 Base-Backbone interact. energy: 0.223 local terms energy: -56.183752 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -10.439 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -10.624 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -125.057169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.057169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.716022 (E_RNA) where: Base-Base interactions energy: -83.315 where: short stacking energy: -25.860 Base-Backbone interact. energy: -0.330 local terms energy: -45.071081 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -9.671 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -3.062 Dist. restrs. and SS energy: 3.659 (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: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -238.604139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.604139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.814364 (E_RNA) where: Base-Base interactions energy: -155.248 where: short stacking energy: -69.399 Base-Backbone interact. energy: -0.213 local terms energy: -84.031809 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 406 Temperature: 0.964286 Total energy: -223.097147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.097147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.128047 (E_RNA) where: Base-Base interactions energy: -147.201 where: short stacking energy: -64.047 Base-Backbone interact. energy: 0.153 local terms energy: -76.641564 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.028571 Total energy: -196.493703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.493703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.152556 (E_RNA) where: Base-Base interactions energy: -128.710 where: short stacking energy: -53.781 Base-Backbone interact. energy: -0.259 local terms energy: -69.198577 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -15.091 flat angles C4'-P-C4' energy: -16.929 flat angles P-C4'-P energy: -5.810 tors. eta vs tors. theta energy: -11.652 Dist. restrs. and SS energy: 0.659 (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: 8 ===================================== Write number: 406 Temperature: 1.092857 Total energy: -205.264925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.264925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.973269 (E_RNA) where: Base-Base interactions energy: -128.071 where: short stacking energy: -47.155 Base-Backbone interact. energy: -0.567 local terms energy: -78.334747 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -14.255 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.157143 Total energy: -190.946625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.946625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.109123 (E_RNA) where: Base-Base interactions energy: -123.603 where: short stacking energy: -37.750 Base-Backbone interact. energy: -0.240 local terms energy: -67.802254 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.221429 Total energy: -167.921465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.921465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.910015 (E_RNA) where: Base-Base interactions energy: -109.699 where: short stacking energy: -44.761 Base-Backbone interact. energy: -0.380 local terms energy: -60.236564 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -9.745 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.285714 Total energy: -169.349602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.349602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.393701 (E_RNA) where: Base-Base interactions energy: -113.352 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.562 local terms energy: -57.480520 where: bonds (distance) C4'-P energy: -5.222 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -10.613 Dist. restrs. and SS energy: 2.044 (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: 6 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -122.305849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.305849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.991462 (E_RNA) where: Base-Base interactions energy: -95.032 where: short stacking energy: -33.466 Base-Backbone interact. energy: 1.997 local terms energy: -37.956253 where: bonds (distance) C4'-P energy: -8.936 bonds (distance) P-C4' energy: -14.907 flat angles C4'-P-C4' energy: -4.764 flat angles P-C4'-P energy: -2.648 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 8.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -247.272976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.272976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.439159 (E_RNA) where: Base-Base interactions energy: -167.298 where: short stacking energy: -78.789 Base-Backbone interact. energy: -0.226 local terms energy: -79.997084 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.964286 Total energy: -226.997779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.997779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.049215 (E_RNA) where: Base-Base interactions energy: -148.122 where: short stacking energy: -64.974 Base-Backbone interact. energy: -0.140 local terms energy: -79.696577 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -20.809 Dist. restrs. and SS energy: 0.051 (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: 7 ===================================== Write number: 407 Temperature: 1.028571 Total energy: -189.197117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.197117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.666276 (E_RNA) where: Base-Base interactions energy: -130.850 where: short stacking energy: -50.009 Base-Backbone interact. energy: -0.659 local terms energy: -60.156731 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -9.479 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -11.660 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: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.092857 Total energy: -184.094103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.094103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.048795 (E_RNA) where: Base-Base interactions energy: -120.472 where: short stacking energy: -45.539 Base-Backbone interact. energy: -1.098 local terms energy: -63.904869 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -15.929 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -4.937 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.157143 Total energy: -196.693244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.693244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.272389 (E_RNA) where: Base-Base interactions energy: -128.532 where: short stacking energy: -52.323 Base-Backbone interact. energy: -0.741 local terms energy: -69.650864 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -17.278 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.221429 Total energy: -155.766099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.766099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.559696 (E_RNA) where: Base-Base interactions energy: -109.395 where: short stacking energy: -40.931 Base-Backbone interact. energy: 2.900 local terms energy: -55.064495 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -10.837 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.285714 Total energy: -167.253267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.253267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.032835 (E_RNA) where: Base-Base interactions energy: -116.909 where: short stacking energy: -38.051 Base-Backbone interact. energy: -0.467 local terms energy: -53.656578 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -13.356 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -156.370764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.370764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.010882 (E_RNA) where: Base-Base interactions energy: -99.501 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.356 local terms energy: -58.153345 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -8.091 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 1.640 (S_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: 408 Temperature: 0.900000 Total energy: -251.430338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.430338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.730904 (E_RNA) where: Base-Base interactions energy: -162.502 where: short stacking energy: -73.194 Base-Backbone interact. energy: -0.146 local terms energy: -89.995222 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -22.182 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.964286 Total energy: -213.197334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.197334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.950793 (E_RNA) where: Base-Base interactions energy: -139.024 where: short stacking energy: -57.214 Base-Backbone interact. energy: -0.162 local terms energy: -74.764733 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.028571 Total energy: -188.535816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.535816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.843530 (E_RNA) where: Base-Base interactions energy: -130.281 where: short stacking energy: -46.820 Base-Backbone interact. energy: -0.429 local terms energy: -59.133480 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -10.320 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.092857 Total energy: -184.313401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.313401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.732891 (E_RNA) where: Base-Base interactions energy: -120.857 where: short stacking energy: -46.357 Base-Backbone interact. energy: -0.491 local terms energy: -66.236395 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -9.389 tors. eta vs tors. theta energy: -12.643 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.157143 Total energy: -194.240052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.240052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.530744 (E_RNA) where: Base-Base interactions energy: -125.914 where: short stacking energy: -51.647 Base-Backbone interact. energy: -0.607 local terms energy: -72.293077 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.284 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.221429 Total energy: -163.895568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.895568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.885441 (E_RNA) where: Base-Base interactions energy: -109.190 where: short stacking energy: -30.858 Base-Backbone interact. energy: 2.695 local terms energy: -58.390874 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -6.915 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: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.285714 Total energy: -163.967593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.967593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.003156 (E_RNA) where: Base-Base interactions energy: -107.369 where: short stacking energy: -44.079 Base-Backbone interact. energy: -0.267 local terms energy: -62.366369 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -8.322 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -13.215 Dist. restrs. and SS energy: 6.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -141.459033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.459033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.202248 (E_RNA) where: Base-Base interactions energy: -97.446 where: short stacking energy: -43.057 Base-Backbone interact. energy: -0.624 local terms energy: -47.132346 where: bonds (distance) C4'-P energy: -11.460 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -9.335 flat angles P-C4'-P energy: -2.222 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -242.558125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.558125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.643931 (E_RNA) where: Base-Base interactions energy: -161.741 where: short stacking energy: -73.232 Base-Backbone interact. energy: -0.195 local terms energy: -80.708123 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.964286 Total energy: -213.492086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.492086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.529331 (E_RNA) where: Base-Base interactions energy: -141.697 where: short stacking energy: -57.973 Base-Backbone interact. energy: -0.201 local terms energy: -71.630826 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -14.905 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.028571 Total energy: -190.859058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.859058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.244439 (E_RNA) where: Base-Base interactions energy: -129.064 where: short stacking energy: -50.136 Base-Backbone interact. energy: -0.604 local terms energy: -63.116736 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -10.158 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.092857 Total energy: -203.330584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.330584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.468245 (E_RNA) where: Base-Base interactions energy: -134.113 where: short stacking energy: -56.869 Base-Backbone interact. energy: -0.107 local terms energy: -69.248587 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -14.383 flat angles C4'-P-C4' energy: -13.714 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.157143 Total energy: -188.202257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.202257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.578617 (E_RNA) where: Base-Base interactions energy: -130.493 where: short stacking energy: -46.852 Base-Backbone interact. energy: -1.084 local terms energy: -59.421909 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -11.278 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -11.721 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.221429 Total energy: -169.305000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.305000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.330360 (E_RNA) where: Base-Base interactions energy: -104.324 where: short stacking energy: -39.902 Base-Backbone interact. energy: -0.386 local terms energy: -68.619553 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -5.416 tors. eta vs tors. theta energy: -17.497 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.285714 Total energy: -189.111910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.111910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.717514 (E_RNA) where: Base-Base interactions energy: -121.499 where: short stacking energy: -48.017 Base-Backbone interact. energy: -0.486 local terms energy: -69.772922 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -15.710 flat angles P-C4'-P energy: -8.985 tors. eta vs tors. theta energy: -14.567 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -105.054296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.054296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.145327 (E_RNA) where: Base-Base interactions energy: -71.105 where: short stacking energy: -20.295 Base-Backbone interact. energy: -0.237 local terms energy: -46.803385 where: bonds (distance) C4'-P energy: -13.157 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -5.063 tors. eta vs tors. theta energy: 4.409 Dist. restrs. and SS energy: 13.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -218.754802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.754802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.786716 (E_RNA) where: Base-Base interactions energy: -144.464 where: short stacking energy: -58.522 Base-Backbone interact. energy: 0.184 local terms energy: -74.726018 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -13.689 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -17.373 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.964286 Total energy: -239.414345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.414345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.683292 (E_RNA) where: Base-Base interactions energy: -155.173 where: short stacking energy: -68.560 Base-Backbone interact. energy: 2.418 local terms energy: -86.928911 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -21.704 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.028571 Total energy: -211.948641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.948641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.265357 (E_RNA) where: Base-Base interactions energy: -140.658 where: short stacking energy: -52.820 Base-Backbone interact. energy: -0.644 local terms energy: -70.963760 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -14.662 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: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.092857 Total energy: -198.628100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.628100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.093545 (E_RNA) where: Base-Base interactions energy: -136.332 where: short stacking energy: -55.290 Base-Backbone interact. energy: -0.706 local terms energy: -64.515655 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -11.533 flat angles C4'-P-C4' energy: -15.056 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -12.301 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 410 Temperature: 1.157143 Total energy: -177.386336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.386336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.595368 (E_RNA) where: Base-Base interactions energy: -123.611 where: short stacking energy: -57.266 Base-Backbone interact. energy: -1.163 local terms energy: -53.684611 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -9.770 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -2.750 tors. eta vs tors. theta energy: -13.174 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 410 Temperature: 1.221429 Total energy: -172.426184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.426184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.654738 (E_RNA) where: Base-Base interactions energy: -112.380 where: short stacking energy: -42.063 Base-Backbone interact. energy: -1.454 local terms energy: -62.820639 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -9.508 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -12.986 Dist. restrs. and SS energy: 4.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.285714 Total energy: -196.322525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.322525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.868536 (E_RNA) where: Base-Base interactions energy: -124.824 where: short stacking energy: -47.762 Base-Backbone interact. energy: -0.142 local terms energy: -71.902014 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -7.817 tors. eta vs tors. theta energy: -15.336 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -140.350850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.350850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.646191 (E_RNA) where: Base-Base interactions energy: -102.168 where: short stacking energy: -33.485 Base-Backbone interact. energy: 0.115 local terms energy: -43.224030 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -1.538 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -0.833 Dist. restrs. and SS energy: 3.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -218.277627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.277627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.184071 (E_RNA) where: Base-Base interactions energy: -138.091 where: short stacking energy: -56.916 Base-Backbone interact. energy: -0.287 local terms energy: -80.898383 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -18.174 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -17.550 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.964286 Total energy: -240.543699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.543699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.360744 (E_RNA) where: Base-Base interactions energy: -155.121 where: short stacking energy: -74.860 Base-Backbone interact. energy: 0.046 local terms energy: -86.286318 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.028571 Total energy: -212.710217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.710217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.863036 (E_RNA) where: Base-Base interactions energy: -145.735 where: short stacking energy: -61.100 Base-Backbone interact. energy: -0.547 local terms energy: -66.671337 where: bonds (distance) C4'-P energy: -11.778 bonds (distance) P-C4' energy: -10.200 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -17.560 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.092857 Total energy: -197.158113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.158113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.486981 (E_RNA) where: Base-Base interactions energy: -135.325 where: short stacking energy: -51.560 Base-Backbone interact. energy: 0.085 local terms energy: -62.846534 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -9.919 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.157143 Total energy: -183.893135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.893135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.958833 (E_RNA) where: Base-Base interactions energy: -138.993 where: short stacking energy: -50.930 Base-Backbone interact. energy: 1.388 local terms energy: -53.399326 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -7.808 flat angles P-C4'-P energy: -8.418 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.046 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.221429 Total energy: -187.008281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.008281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.073990 (E_RNA) where: Base-Base interactions energy: -118.242 where: short stacking energy: -47.261 Base-Backbone interact. energy: -0.208 local terms energy: -68.624085 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -15.729 flat angles C4'-P-C4' energy: -10.424 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -11.791 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 411 Temperature: 1.285714 Total energy: -161.589110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.589110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.563656 (E_RNA) where: Base-Base interactions energy: -106.075 where: short stacking energy: -38.444 Base-Backbone interact. energy: -0.515 local terms energy: -57.973077 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -14.850 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -11.055 Dist. restrs. and SS energy: 2.975 (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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -136.052854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.052854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.091053 (E_RNA) where: Base-Base interactions energy: -101.395 where: short stacking energy: -33.525 Base-Backbone interact. energy: 0.056 local terms energy: -40.186919 where: bonds (distance) C4'-P energy: -8.112 bonds (distance) P-C4' energy: -8.450 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 5.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -227.756856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.756856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.872972 (E_RNA) where: Base-Base interactions energy: -151.470 where: short stacking energy: -68.530 Base-Backbone interact. energy: -0.410 local terms energy: -75.993720 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -19.805 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: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.964286 Total energy: -217.489619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.489619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.715255 (E_RNA) where: Base-Base interactions energy: -141.626 where: short stacking energy: -57.657 Base-Backbone interact. energy: 1.814 local terms energy: -78.702804 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.617 tors. eta vs tors. theta energy: -12.521 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 412 Temperature: 1.028571 Total energy: -224.573166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.573166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.871008 (E_RNA) where: Base-Base interactions energy: -150.106 where: short stacking energy: -67.701 Base-Backbone interact. energy: -1.261 local terms energy: -73.804547 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -15.363 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.092857 Total energy: -209.685300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.685300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.098456 (E_RNA) where: Base-Base interactions energy: -138.859 where: short stacking energy: -58.953 Base-Backbone interact. energy: -0.072 local terms energy: -71.630447 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -12.998 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 412 Temperature: 1.157143 Total energy: -185.024472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.024472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.239966 (E_RNA) where: Base-Base interactions energy: -127.631 where: short stacking energy: -44.010 Base-Backbone interact. energy: 0.067 local terms energy: -57.756924 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -12.543 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -6.756 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.221429 Total energy: -167.550857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.550857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.544070 (E_RNA) where: Base-Base interactions energy: -109.565 where: short stacking energy: -33.284 Base-Backbone interact. energy: -0.311 local terms energy: -58.668292 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -9.307 flat angles C4'-P-C4' energy: -19.268 flat angles P-C4'-P energy: -3.155 tors. eta vs tors. theta energy: -9.949 Dist. restrs. and SS energy: 0.993 (S_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: 412 Temperature: 1.285714 Total energy: -166.013089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.013089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.133146 (E_RNA) where: Base-Base interactions energy: -107.643 where: short stacking energy: -33.141 Base-Backbone interact. energy: -0.102 local terms energy: -62.388676 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -12.379 flat angles P-C4'-P energy: -6.341 tors. eta vs tors. theta energy: -13.120 Dist. restrs. and SS energy: 4.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -117.542190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.542190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.603667 (E_RNA) where: Base-Base interactions energy: -67.620 where: short stacking energy: -23.315 Base-Backbone interact. energy: 1.553 local terms energy: -55.536180 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -4.277 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 4.061 (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: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -242.593161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.593161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.813216 (E_RNA) where: Base-Base interactions energy: -152.703 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.299 local terms energy: -89.811062 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -21.153 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: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.964286 Total energy: -214.568139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.568139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.658186 (E_RNA) where: Base-Base interactions energy: -139.013 where: short stacking energy: -46.123 Base-Backbone interact. energy: -0.848 local terms energy: -76.069688 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -18.026 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.028571 Total energy: -204.679585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.679585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.819266 (E_RNA) where: Base-Base interactions energy: -136.331 where: short stacking energy: -55.105 Base-Backbone interact. energy: 2.048 local terms energy: -71.075355 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -12.226 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.092857 Total energy: -200.714278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.714278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.927662 (E_RNA) where: Base-Base interactions energy: -132.968 where: short stacking energy: -49.661 Base-Backbone interact. energy: -0.669 local terms energy: -67.290950 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -6.807 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -12.458 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.157143 Total energy: -160.852697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.852697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.441923 (E_RNA) where: Base-Base interactions energy: -109.496 where: short stacking energy: -35.591 Base-Backbone interact. energy: -1.091 local terms energy: -58.804114 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -7.348 Dist. restrs. and SS energy: 5.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.949 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.221429 Total energy: -171.651688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.651688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.879385 (E_RNA) where: Base-Base interactions energy: -115.343 where: short stacking energy: -44.880 Base-Backbone interact. energy: 1.231 local terms energy: -60.767738 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.285714 Total energy: -137.312036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.312036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.256969 (E_RNA) where: Base-Base interactions energy: -84.555 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.019 local terms energy: -56.682915 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 3.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -126.190778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.190778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.946155 (E_RNA) where: Base-Base interactions energy: -87.018 where: short stacking energy: -36.512 Base-Backbone interact. energy: -0.148 local terms energy: -42.295422 where: bonds (distance) C4'-P energy: -7.960 bonds (distance) P-C4' energy: -8.813 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -3.337 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -245.853317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.853317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.003995 (E_RNA) where: Base-Base interactions energy: -159.955 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.378 local terms energy: -85.670854 where: bonds (distance) C4'-P energy: -16.474 bonds (distance) P-C4' energy: -17.504 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -20.833 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.964286 Total energy: -224.630466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.630466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.764657 (E_RNA) where: Base-Base interactions energy: -147.557 where: short stacking energy: -57.017 Base-Backbone interact. energy: -1.689 local terms energy: -75.518887 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -15.677 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.028571 Total energy: -191.697015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.697015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.325198 (E_RNA) where: Base-Base interactions energy: -126.340 where: short stacking energy: -48.003 Base-Backbone interact. energy: -0.759 local terms energy: -65.226492 where: bonds (distance) C4'-P energy: -10.149 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.092857 Total energy: -208.006620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.006620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.049259 (E_RNA) where: Base-Base interactions energy: -149.351 where: short stacking energy: -62.594 Base-Backbone interact. energy: -0.092 local terms energy: -59.392939 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -13.978 flat angles C4'-P-C4' energy: -13.391 flat angles P-C4'-P energy: -7.003 tors. eta vs tors. theta energy: -13.803 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 414 Temperature: 1.157143 Total energy: -179.201696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.201696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.207239 (E_RNA) where: Base-Base interactions energy: -118.524 where: short stacking energy: -41.240 Base-Backbone interact. energy: -0.039 local terms energy: -61.644082 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -18.915 flat angles C4'-P-C4' energy: -12.800 flat angles P-C4'-P energy: -9.553 tors. eta vs tors. theta energy: -7.519 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: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.221429 Total energy: -170.579574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.579574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.978489 (E_RNA) where: Base-Base interactions energy: -102.855 where: short stacking energy: -43.032 Base-Backbone interact. energy: 1.045 local terms energy: -73.041500 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -14.971 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -9.444 Dist. restrs. and SS energy: 3.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.285714 Total energy: -133.741896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.741896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.209156 (E_RNA) where: Base-Base interactions energy: -80.970 where: short stacking energy: -43.751 Base-Backbone interact. energy: -0.547 local terms energy: -60.785875 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -11.567 flat angles P-C4'-P energy: -4.625 tors. eta vs tors. theta energy: -9.022 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -112.820502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.820502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.362455 (E_RNA) where: Base-Base interactions energy: -69.947 where: short stacking energy: -24.955 Base-Backbone interact. energy: -0.149 local terms energy: -54.266406 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -13.539 flat angles P-C4'-P energy: -4.844 tors. eta vs tors. theta energy: -0.623 Dist. restrs. and SS energy: 11.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -238.040969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.040969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.299991 (E_RNA) where: Base-Base interactions energy: -157.780 where: short stacking energy: -72.689 Base-Backbone interact. energy: -0.334 local terms energy: -80.284879 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.964286 Total energy: -218.549641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.549641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.637104 (E_RNA) where: Base-Base interactions energy: -145.654 where: short stacking energy: -58.503 Base-Backbone interact. energy: 2.489 local terms energy: -75.472061 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -13.753 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.028571 Total energy: -197.706744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.706744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.243180 (E_RNA) where: Base-Base interactions energy: -131.515 where: short stacking energy: -53.384 Base-Backbone interact. energy: -0.394 local terms energy: -66.333616 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -9.304 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: 4 ===================================== Write number: 415 Temperature: 1.092857 Total energy: -193.860237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.860237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.198612 (E_RNA) where: Base-Base interactions energy: -131.970 where: short stacking energy: -49.130 Base-Backbone interact. energy: -0.394 local terms energy: -61.834689 where: bonds (distance) C4'-P energy: -10.833 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -11.178 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -11.132 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.157143 Total energy: -210.046913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.046913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.289574 (E_RNA) where: Base-Base interactions energy: -143.950 where: short stacking energy: -62.059 Base-Backbone interact. energy: 0.712 local terms energy: -67.051247 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -6.276 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.221429 Total energy: -179.514227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.514227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.994180 (E_RNA) where: Base-Base interactions energy: -123.060 where: short stacking energy: -46.566 Base-Backbone interact. energy: -1.008 local terms energy: -59.371334 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -13.402 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -11.846 Dist. restrs. and SS energy: 3.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 415 Temperature: 1.285714 Total energy: -144.500085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.500085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.749076 (E_RNA) where: Base-Base interactions energy: -84.603 where: short stacking energy: -38.167 Base-Backbone interact. energy: -1.224 local terms energy: -66.180548 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -11.455 Dist. restrs. and SS energy: 6.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -108.189107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.189107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.905983 (E_RNA) where: Base-Base interactions energy: -74.694 where: short stacking energy: -24.413 Base-Backbone interact. energy: -0.042 local terms energy: -41.096210 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -14.205 flat angles C4'-P-C4' energy: -9.090 flat angles P-C4'-P energy: 2.886 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 5.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.926 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -236.328540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.328540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.449045 (E_RNA) where: Base-Base interactions energy: -150.736 where: short stacking energy: -61.968 Base-Backbone interact. energy: -0.664 local terms energy: -86.500216 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -15.794 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.964286 Total energy: -236.726301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.726301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.856997 (E_RNA) where: Base-Base interactions energy: -154.789 where: short stacking energy: -66.541 Base-Backbone interact. energy: -0.381 local terms energy: -82.024981 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -20.914 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.028571 Total energy: -205.066890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.066890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.241950 (E_RNA) where: Base-Base interactions energy: -140.999 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.517 local terms energy: -63.725926 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -15.335 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.092857 Total energy: -182.683811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.683811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.252139 (E_RNA) where: Base-Base interactions energy: -122.912 where: short stacking energy: -43.030 Base-Backbone interact. energy: 0.476 local terms energy: -60.815549 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -7.364 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.157143 Total energy: -197.672776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.672776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.726585 (E_RNA) where: Base-Base interactions energy: -130.191 where: short stacking energy: -44.427 Base-Backbone interact. energy: -0.486 local terms energy: -67.049985 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -10.978 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: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.221429 Total energy: -170.035041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.035041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.855847 (E_RNA) where: Base-Base interactions energy: -120.001 where: short stacking energy: -44.904 Base-Backbone interact. energy: -1.755 local terms energy: -55.639506 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -13.454 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 6.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.285714 Total energy: -105.382455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.382455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.543490 (E_RNA) where: Base-Base interactions energy: -63.027 where: short stacking energy: -34.640 Base-Backbone interact. energy: 1.306 local terms energy: -50.477594 where: bonds (distance) C4'-P energy: -11.395 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -7.388 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 6.161 (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: 416 Temperature: 1.350000 Total energy: -144.820133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.820133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.310461 (E_RNA) where: Base-Base interactions energy: -84.860 where: short stacking energy: -44.495 Base-Backbone interact. energy: -0.220 local terms energy: -69.838494 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -16.937 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -13.419 Dist. restrs. and SS energy: 8.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -235.284666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.284666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.365351 (E_RNA) where: Base-Base interactions energy: -153.666 where: short stacking energy: -64.883 Base-Backbone interact. energy: -0.143 local terms energy: -81.929432 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.964286 Total energy: -211.786541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.425430 (E_RNA) where: Base-Base interactions energy: -135.875 where: short stacking energy: -54.514 Base-Backbone interact. energy: -0.403 local terms energy: -76.147638 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -15.043 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -10.165 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.028571 Total energy: -231.490735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.490735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.195037 (E_RNA) where: Base-Base interactions energy: -149.288 where: short stacking energy: -66.365 Base-Backbone interact. energy: -0.308 local terms energy: -82.720325 where: bonds (distance) C4'-P energy: -14.466 bonds (distance) P-C4' energy: -17.120 flat angles C4'-P-C4' energy: -17.921 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.092857 Total energy: -192.533263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.533263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.064581 (E_RNA) where: Base-Base interactions energy: -120.835 where: short stacking energy: -47.410 Base-Backbone interact. energy: -0.261 local terms energy: -71.969227 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -14.816 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: 4 ===================================== Write number: 417 Temperature: 1.157143 Total energy: -182.851900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.851900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.423766 (E_RNA) where: Base-Base interactions energy: -127.613 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.108 local terms energy: -55.703291 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -4.010 tors. eta vs tors. theta energy: -8.812 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.221429 Total energy: -166.296787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.296787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.269007 (E_RNA) where: Base-Base interactions energy: -109.812 where: short stacking energy: -41.015 Base-Backbone interact. energy: 2.690 local terms energy: -67.146711 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -14.754 flat angles P-C4'-P energy: -9.337 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 7.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.285714 Total energy: -122.435095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.435095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.006357 (E_RNA) where: Base-Base interactions energy: -77.676 where: short stacking energy: -20.500 Base-Backbone interact. energy: -0.259 local terms energy: -52.308278 where: bonds (distance) C4'-P energy: -11.622 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -7.448 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 7.571 (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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -135.778336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.778336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.556284 (E_RNA) where: Base-Base interactions energy: -87.740 where: short stacking energy: -31.848 Base-Backbone interact. energy: 0.304 local terms energy: -55.120152 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -12.842 flat angles C4'-P-C4' energy: -6.395 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -11.600 Dist. restrs. and SS energy: 6.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -231.683306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.683306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.918483 (E_RNA) where: Base-Base interactions energy: -150.387 where: short stacking energy: -62.199 Base-Backbone interact. energy: -0.616 local terms energy: -81.107432 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 418 Temperature: 0.964286 Total energy: -217.900234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.900234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.215043 (E_RNA) where: Base-Base interactions energy: -144.894 where: short stacking energy: -54.047 Base-Backbone interact. energy: -0.266 local terms energy: -73.054905 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.028571 Total energy: -205.026962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.026962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.123577 (E_RNA) where: Base-Base interactions energy: -135.885 where: short stacking energy: -56.395 Base-Backbone interact. energy: -0.066 local terms energy: -69.172462 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -9.882 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -14.082 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.092857 Total energy: -218.236417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.236417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.329758 (E_RNA) where: Base-Base interactions energy: -147.781 where: short stacking energy: -64.361 Base-Backbone interact. energy: -0.546 local terms energy: -70.003248 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -5.545 tors. eta vs tors. theta energy: -20.127 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.157143 Total energy: -191.192330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.192330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.459213 (E_RNA) where: Base-Base interactions energy: -122.748 where: short stacking energy: -43.672 Base-Backbone interact. energy: -0.363 local terms energy: -68.348241 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.221429 Total energy: -156.477961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.477961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.108075 (E_RNA) where: Base-Base interactions energy: -103.153 where: short stacking energy: -33.114 Base-Backbone interact. energy: -1.700 local terms energy: -60.255086 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -13.317 flat angles P-C4'-P energy: -7.685 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 8.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 418 Temperature: 1.285714 Total energy: -135.855103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.855103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.194512 (E_RNA) where: Base-Base interactions energy: -80.299 where: short stacking energy: -28.144 Base-Backbone interact. energy: -0.371 local terms energy: -59.524352 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -9.541 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -9.275 Dist. restrs. and SS energy: 4.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -114.518826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.518826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.803066 (E_RNA) where: Base-Base interactions energy: -68.131 where: short stacking energy: -25.923 Base-Backbone interact. energy: -0.108 local terms energy: -50.564662 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -15.370 flat angles C4'-P-C4' energy: -12.488 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -0.314 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: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -228.320435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.320435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.601834 (E_RNA) where: Base-Base interactions energy: -146.681 where: short stacking energy: -60.119 Base-Backbone interact. energy: -0.359 local terms energy: -82.852979 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 419 Temperature: 0.964286 Total energy: -211.820816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.820816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.092029 (E_RNA) where: Base-Base interactions energy: -138.436 where: short stacking energy: -55.232 Base-Backbone interact. energy: -0.258 local terms energy: -73.398220 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -14.082 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: 2 ===================================== Write number: 419 Temperature: 1.028571 Total energy: -188.639845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.639845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.915661 (E_RNA) where: Base-Base interactions energy: -122.435 where: short stacking energy: -49.132 Base-Backbone interact. energy: -0.454 local terms energy: -66.026580 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -13.183 flat angles P-C4'-P energy: -8.786 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.092857 Total energy: -215.463309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.463309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.687415 (E_RNA) where: Base-Base interactions energy: -139.644 where: short stacking energy: -55.381 Base-Backbone interact. energy: -0.403 local terms energy: -76.143475 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -11.955 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -21.413 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.157143 Total energy: -196.586178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.586178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.127635 (E_RNA) where: Base-Base interactions energy: -130.195 where: short stacking energy: -49.065 Base-Backbone interact. energy: -0.325 local terms energy: -66.608407 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -8.901 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.221429 Total energy: -172.787504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.787504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.742619 (E_RNA) where: Base-Base interactions energy: -110.509 where: short stacking energy: -42.498 Base-Backbone interact. energy: -1.097 local terms energy: -66.167188 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -19.761 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -7.739 tors. eta vs tors. theta energy: -8.328 Dist. restrs. and SS energy: 4.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.285714 Total energy: -145.538575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.538575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.999792 (E_RNA) where: Base-Base interactions energy: -89.226 where: short stacking energy: -31.681 Base-Backbone interact. energy: -0.330 local terms energy: -64.444148 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -8.860 Dist. restrs. and SS energy: 8.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -104.580855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.580855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.757811 (E_RNA) where: Base-Base interactions energy: -71.687 where: short stacking energy: -26.578 Base-Backbone interact. energy: -0.928 local terms energy: -44.142508 where: bonds (distance) C4'-P energy: -10.174 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -9.549 flat angles P-C4'-P energy: -7.633 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 12.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -231.268078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.268078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.286814 (E_RNA) where: Base-Base interactions energy: -149.440 where: short stacking energy: -60.267 Base-Backbone interact. energy: -0.702 local terms energy: -81.145427 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -17.036 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.964286 Total energy: -221.916673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.916673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.210929 (E_RNA) where: Base-Base interactions energy: -147.805 where: short stacking energy: -61.371 Base-Backbone interact. energy: -0.072 local terms energy: -75.750608 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -17.204 Dist. restrs. and SS energy: 0.294 (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: 1 ===================================== Write number: 420 Temperature: 1.028571 Total energy: -221.167501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.167501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.746586 (E_RNA) where: Base-Base interactions energy: -144.626 where: short stacking energy: -66.364 Base-Backbone interact. energy: -0.003 local terms energy: -78.916202 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -18.013 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.092857 Total energy: -188.527027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.527027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.045491 (E_RNA) where: Base-Base interactions energy: -121.113 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.312 local terms energy: -67.620577 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -6.095 tors. eta vs tors. theta energy: -15.796 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.157143 Total energy: -183.424620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.424620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.009260 (E_RNA) where: Base-Base interactions energy: -126.893 where: short stacking energy: -48.697 Base-Backbone interact. energy: -0.372 local terms energy: -56.744347 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -11.709 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.221429 Total energy: -165.810446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.810446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.848643 (E_RNA) where: Base-Base interactions energy: -113.987 where: short stacking energy: -38.740 Base-Backbone interact. energy: 0.106 local terms energy: -57.082943 where: bonds (distance) C4'-P energy: -13.210 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -11.391 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -3.590 Dist. restrs. and SS energy: 5.038 (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: 6 ===================================== Write number: 420 Temperature: 1.285714 Total energy: -145.212208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.212208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.290406 (E_RNA) where: Base-Base interactions energy: -100.796 where: short stacking energy: -36.600 Base-Backbone interact. energy: -0.385 local terms energy: -49.499684 where: bonds (distance) C4'-P energy: -8.807 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -7.752 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -113.563945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.563945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.232476 (E_RNA) where: Base-Base interactions energy: -73.767 where: short stacking energy: -23.423 Base-Backbone interact. energy: 1.537 local terms energy: -52.002291 where: bonds (distance) C4'-P energy: -14.251 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -4.502 Dist. restrs. and SS energy: 10.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -220.047186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.047186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.662091 (E_RNA) where: Base-Base interactions energy: -146.547 where: short stacking energy: -62.676 Base-Backbone interact. energy: -0.750 local terms energy: -73.365539 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -13.990 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.964286 Total energy: -222.789405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.789405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.980329 (E_RNA) where: Base-Base interactions energy: -149.404 where: short stacking energy: -64.830 Base-Backbone interact. energy: -0.572 local terms energy: -73.129717 where: bonds (distance) C4'-P energy: -13.938 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -14.327 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.028571 Total energy: -210.532946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.532946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.288959 (E_RNA) where: Base-Base interactions energy: -143.713 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.205 local terms energy: -68.566412 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -8.481 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -8.553 tors. eta vs tors. theta energy: -17.108 Dist. restrs. and SS energy: 0.756 (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: 4 ===================================== Write number: 421 Temperature: 1.092857 Total energy: -195.692792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.692792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.917626 (E_RNA) where: Base-Base interactions energy: -129.601 where: short stacking energy: -51.647 Base-Backbone interact. energy: 1.507 local terms energy: -67.823817 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -12.063 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.157143 Total energy: -203.125027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.125027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.386764 (E_RNA) where: Base-Base interactions energy: -138.656 where: short stacking energy: -55.529 Base-Backbone interact. energy: -0.436 local terms energy: -64.295230 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -12.709 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 421 Temperature: 1.221429 Total energy: -135.475040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.475040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.675090 (E_RNA) where: Base-Base interactions energy: -85.436 where: short stacking energy: -31.298 Base-Backbone interact. energy: -0.196 local terms energy: -53.082716 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -14.840 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -5.738 Dist. restrs. and SS energy: 3.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.285714 Total energy: -158.546979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.546979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.953562 (E_RNA) where: Base-Base interactions energy: -108.099 where: short stacking energy: -29.798 Base-Backbone interact. energy: 0.851 local terms energy: -53.705912 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -10.164 flat angles P-C4'-P energy: -6.392 tors. eta vs tors. theta energy: -8.861 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -91.843298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.843298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.807911 (E_RNA) where: Base-Base interactions energy: -55.011 where: short stacking energy: -24.548 Base-Backbone interact. energy: -1.192 local terms energy: -46.605318 where: bonds (distance) C4'-P energy: -13.378 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -3.906 tors. eta vs tors. theta energy: -4.440 Dist. restrs. and SS energy: 10.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -225.319996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.319996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.634045 (E_RNA) where: Base-Base interactions energy: -150.665 where: short stacking energy: -63.112 Base-Backbone interact. energy: -0.263 local terms energy: -74.706482 where: bonds (distance) C4'-P energy: -12.772 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -15.600 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: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.964286 Total energy: -217.068291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.068291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.451324 (E_RNA) where: Base-Base interactions energy: -141.849 where: short stacking energy: -57.689 Base-Backbone interact. energy: -0.845 local terms energy: -75.188114 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -9.806 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.028571 Total energy: -202.807212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.807212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.940686 (E_RNA) where: Base-Base interactions energy: -137.927 where: short stacking energy: -54.755 Base-Backbone interact. energy: -0.076 local terms energy: -64.937835 where: bonds (distance) C4'-P energy: -11.500 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -12.070 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 422 Temperature: 1.092857 Total energy: -218.283962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.283962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.927183 (E_RNA) where: Base-Base interactions energy: -142.921 where: short stacking energy: -61.616 Base-Backbone interact. energy: -0.115 local terms energy: -75.903737 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -12.821 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.643 (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: 2 ===================================== Write number: 422 Temperature: 1.157143 Total energy: -199.730209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.730209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.175573 (E_RNA) where: Base-Base interactions energy: -129.153 where: short stacking energy: -46.587 Base-Backbone interact. energy: -0.408 local terms energy: -71.220037 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -12.927 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.221429 Total energy: -145.424192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.424192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.265945 (E_RNA) where: Base-Base interactions energy: -88.759 where: short stacking energy: -37.696 Base-Backbone interact. energy: -0.009 local terms energy: -62.497756 where: bonds (distance) C4'-P energy: -7.154 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -11.226 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.285714 Total energy: -158.900564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.900564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.199052 (E_RNA) where: Base-Base interactions energy: -107.380 where: short stacking energy: -37.071 Base-Backbone interact. energy: -1.856 local terms energy: -51.262093 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -8.571 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -6.285 tors. eta vs tors. theta energy: -2.802 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -83.491157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.491157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.628878 (E_RNA) where: Base-Base interactions energy: -46.025 where: short stacking energy: -15.450 Base-Backbone interact. energy: -0.098 local terms energy: -51.505894 where: bonds (distance) C4'-P energy: -14.329 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -6.363 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -2.452 Dist. restrs. and SS energy: 14.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -226.249599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.249599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.341737 (E_RNA) where: Base-Base interactions energy: -146.058 where: short stacking energy: -54.657 Base-Backbone interact. energy: -1.094 local terms energy: -79.190118 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -15.109 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 423 Temperature: 0.964286 Total energy: -211.617187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.617187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.968434 (E_RNA) where: Base-Base interactions energy: -140.864 where: short stacking energy: -56.536 Base-Backbone interact. energy: -0.064 local terms energy: -71.040721 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -14.734 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.028571 Total energy: -208.834777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.834777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.894082 (E_RNA) where: Base-Base interactions energy: -142.445 where: short stacking energy: -59.160 Base-Backbone interact. energy: 0.375 local terms energy: -66.824899 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.092857 Total energy: -223.212731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.212731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.303811 (E_RNA) where: Base-Base interactions energy: -144.904 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.182 local terms energy: -78.784731 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -17.561 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 423 Temperature: 1.157143 Total energy: -192.709251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.709251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.946870 (E_RNA) where: Base-Base interactions energy: -135.095 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.504 local terms energy: -57.872807 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -9.217 flat angles C4'-P-C4' energy: -9.429 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -8.554 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.221429 Total energy: -171.429492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.429492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.274114 (E_RNA) where: Base-Base interactions energy: -110.912 where: short stacking energy: -28.973 Base-Backbone interact. energy: 0.069 local terms energy: -63.841117 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -9.572 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -9.638 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.285714 Total energy: -142.983012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.983012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.005832 (E_RNA) where: Base-Base interactions energy: -89.525 where: short stacking energy: -38.136 Base-Backbone interact. energy: -0.616 local terms energy: -59.233122 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -8.674 Dist. restrs. and SS energy: 6.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -70.391082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.391082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.663122 (E_RNA) where: Base-Base interactions energy: -41.591 where: short stacking energy: -10.724 Base-Backbone interact. energy: -0.277 local terms energy: -39.231152 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: 3.467 Dist. restrs. and SS energy: 9.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -214.307983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.307983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.591663 (E_RNA) where: Base-Base interactions energy: -136.570 where: short stacking energy: -56.438 Base-Backbone interact. energy: -0.607 local terms energy: -77.414108 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -11.585 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: 424 Temperature: 0.964286 Total energy: -220.240371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.240371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.301821 (E_RNA) where: Base-Base interactions energy: -144.253 where: short stacking energy: -61.697 Base-Backbone interact. energy: -0.830 local terms energy: -75.218207 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -16.121 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.028571 Total energy: -214.650295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.650295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.196314 (E_RNA) where: Base-Base interactions energy: -141.842 where: short stacking energy: -58.155 Base-Backbone interact. energy: -0.144 local terms energy: -73.941449 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -14.742 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.092857 Total energy: -195.832981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.832981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.286616 (E_RNA) where: Base-Base interactions energy: -129.273 where: short stacking energy: -48.132 Base-Backbone interact. energy: -0.298 local terms energy: -67.715591 where: bonds (distance) C4'-P energy: -12.164 bonds (distance) P-C4' energy: -14.221 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -14.175 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 424 Temperature: 1.157143 Total energy: -191.405685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.405685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.568572 (E_RNA) where: Base-Base interactions energy: -124.116 where: short stacking energy: -43.502 Base-Backbone interact. energy: -0.448 local terms energy: -68.004584 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -13.981 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: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.221429 Total energy: -162.950497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.950497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.181828 (E_RNA) where: Base-Base interactions energy: -111.718 where: short stacking energy: -40.323 Base-Backbone interact. energy: -1.641 local terms energy: -52.804894 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -13.820 flat angles C4'-P-C4' energy: -9.011 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -11.062 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.285714 Total energy: -135.384556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.384556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.498898 (E_RNA) where: Base-Base interactions energy: -89.208 where: short stacking energy: -27.203 Base-Backbone interact. energy: -0.577 local terms energy: -51.713904 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -8.221 Dist. restrs. and SS energy: 6.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -54.954264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -54.954264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.441196 (E_RNA) where: Base-Base interactions energy: -28.170 where: short stacking energy: -19.577 Base-Backbone interact. energy: 0.111 local terms energy: -51.381481 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -16.042 flat angles C4'-P-C4' energy: -11.515 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 24.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -217.948056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.948056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.243593 (E_RNA) where: Base-Base interactions energy: -144.884 where: short stacking energy: -54.797 Base-Backbone interact. energy: -0.557 local terms energy: -72.802088 where: bonds (distance) C4'-P energy: -16.122 bonds (distance) P-C4' energy: -17.686 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -13.745 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: 8 ===================================== Write number: 425 Temperature: 0.964286 Total energy: -218.968360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.968360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.958407 (E_RNA) where: Base-Base interactions energy: -142.759 where: short stacking energy: -61.846 Base-Backbone interact. energy: -0.246 local terms energy: -76.953130 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -16.506 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: 3, replica: 1 ===================================== Write number: 425 Temperature: 1.028571 Total energy: -218.720606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.720606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.120309 (E_RNA) where: Base-Base interactions energy: -149.809 where: short stacking energy: -65.948 Base-Backbone interact. energy: -0.014 local terms energy: -72.981835 where: bonds (distance) C4'-P energy: -13.323 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.685 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.092857 Total energy: -198.144527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.144527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.328291 (E_RNA) where: Base-Base interactions energy: -129.519 where: short stacking energy: -49.067 Base-Backbone interact. energy: -0.775 local terms energy: -68.492652 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -8.935 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.157143 Total energy: -207.028583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.028583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.104085 (E_RNA) where: Base-Base interactions energy: -134.148 where: short stacking energy: -53.201 Base-Backbone interact. energy: 0.530 local terms energy: -74.486357 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -17.810 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -12.863 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.221429 Total energy: -184.993991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.993991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.621390 (E_RNA) where: Base-Base interactions energy: -126.476 where: short stacking energy: -39.127 Base-Backbone interact. energy: -0.190 local terms energy: -59.255206 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -10.413 Dist. restrs. and SS energy: 0.627 (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: 6 ===================================== Write number: 425 Temperature: 1.285714 Total energy: -136.620140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.620140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.705818 (E_RNA) where: Base-Base interactions energy: -96.189 where: short stacking energy: -30.106 Base-Backbone interact. energy: -0.456 local terms energy: -48.994046 where: bonds (distance) C4'-P energy: -12.353 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -0.683 tors. eta vs tors. theta energy: -2.946 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.934 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -70.699476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.699476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.410724 (E_RNA) where: Base-Base interactions energy: -38.271 where: short stacking energy: -17.307 Base-Backbone interact. energy: 0.865 local terms energy: -49.004879 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -11.890 flat angles P-C4'-P energy: -7.202 tors. eta vs tors. theta energy: 1.346 Dist. restrs. and SS energy: 15.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -227.071647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.071647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.357381 (E_RNA) where: Base-Base interactions energy: -150.819 where: short stacking energy: -65.822 Base-Backbone interact. energy: -0.313 local terms energy: -76.225574 where: bonds (distance) C4'-P energy: -13.625 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -16.618 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.964286 Total energy: -221.722282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.722282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.916688 (E_RNA) where: Base-Base interactions energy: -146.760 where: short stacking energy: -59.337 Base-Backbone interact. energy: -0.263 local terms energy: -74.893870 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -9.272 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.028571 Total energy: -196.998162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.998162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.196180 (E_RNA) where: Base-Base interactions energy: -131.744 where: short stacking energy: -44.844 Base-Backbone interact. energy: -0.899 local terms energy: -67.390176 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -15.120 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -10.082 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.836 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 426 Temperature: 1.092857 Total energy: -219.767862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.767862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.504688 (E_RNA) where: Base-Base interactions energy: -152.382 where: short stacking energy: -65.750 Base-Backbone interact. energy: -0.520 local terms energy: -67.609414 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -11.429 flat angles C4'-P-C4' energy: -11.473 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.737 (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: 426 Temperature: 1.157143 Total energy: -203.805381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.805381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.308870 (E_RNA) where: Base-Base interactions energy: -140.009 where: short stacking energy: -52.357 Base-Backbone interact. energy: -0.211 local terms energy: -64.088188 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -11.386 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -12.488 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.221429 Total energy: -179.980479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.980479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.688299 (E_RNA) where: Base-Base interactions energy: -123.653 where: short stacking energy: -43.869 Base-Backbone interact. energy: -1.203 local terms energy: -55.999861 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -8.339 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.285714 Total energy: -127.991669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.991669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.517163 (E_RNA) where: Base-Base interactions energy: -80.173 where: short stacking energy: -30.310 Base-Backbone interact. energy: -0.319 local terms energy: -52.153913 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 4.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -62.559068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -62.559068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.409898 (E_RNA) where: Base-Base interactions energy: -33.502 where: short stacking energy: -11.283 Base-Backbone interact. energy: 1.079 local terms energy: -44.846468 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -14.796 flat angles C4'-P-C4' energy: -13.543 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: 7.107 Dist. restrs. and SS energy: 13.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -227.762203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.762203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.932495 (E_RNA) where: Base-Base interactions energy: -151.975 where: short stacking energy: -64.257 Base-Backbone interact. energy: 0.184 local terms energy: -76.140616 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.964286 Total energy: -224.472110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.472110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.703545 (E_RNA) where: Base-Base interactions energy: -146.649 where: short stacking energy: -55.633 Base-Backbone interact. energy: 0.928 local terms energy: -78.982792 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 427 Temperature: 1.028571 Total energy: -209.376373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.376373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.159381 (E_RNA) where: Base-Base interactions energy: -133.401 where: short stacking energy: -55.816 Base-Backbone interact. energy: -0.629 local terms energy: -77.253674 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -13.888 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.092857 Total energy: -217.721375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.721375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.879155 (E_RNA) where: Base-Base interactions energy: -142.924 where: short stacking energy: -57.340 Base-Backbone interact. energy: -0.481 local terms energy: -74.474445 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -16.311 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: 427 Temperature: 1.157143 Total energy: -204.019540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.019540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.641310 (E_RNA) where: Base-Base interactions energy: -136.584 where: short stacking energy: -52.858 Base-Backbone interact. energy: -0.490 local terms energy: -67.597281 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -8.850 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -16.303 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.221429 Total energy: -183.752500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.752500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.286356 (E_RNA) where: Base-Base interactions energy: -129.533 where: short stacking energy: -45.046 Base-Backbone interact. energy: 2.100 local terms energy: -56.860203 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -13.175 flat angles P-C4'-P energy: -6.044 tors. eta vs tors. theta energy: -10.639 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.285714 Total energy: -143.030179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.030179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.504359 (E_RNA) where: Base-Base interactions energy: -86.143 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.174 local terms energy: -60.348590 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 3.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -56.753215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -56.753215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.879175 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -20.548 Base-Backbone interact. energy: -1.754 local terms energy: -31.675866 where: bonds (distance) C4'-P energy: -10.036 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -9.210 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: 4.707 Dist. restrs. and SS energy: 18.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -229.169631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.169631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.446728 (E_RNA) where: Base-Base interactions energy: -150.874 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.817 local terms energy: -77.755605 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -15.152 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.964286 Total energy: -208.596752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.596752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.941355 (E_RNA) where: Base-Base interactions energy: -140.197 where: short stacking energy: -60.652 Base-Backbone interact. energy: -0.758 local terms energy: -67.986241 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -7.001 tors. eta vs tors. theta energy: -11.956 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: 4 ===================================== Write number: 428 Temperature: 1.028571 Total energy: -213.311716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.311716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.525742 (E_RNA) where: Base-Base interactions energy: -140.755 where: short stacking energy: -58.263 Base-Backbone interact. energy: -0.708 local terms energy: -72.062799 where: bonds (distance) C4'-P energy: -13.592 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 428 Temperature: 1.092857 Total energy: -192.282311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.282311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.881752 (E_RNA) where: Base-Base interactions energy: -124.657 where: short stacking energy: -46.865 Base-Backbone interact. energy: -0.459 local terms energy: -67.823217 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -12.715 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 428 Temperature: 1.157143 Total energy: -211.439161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.439161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.789501 (E_RNA) where: Base-Base interactions energy: -140.277 where: short stacking energy: -61.393 Base-Backbone interact. energy: -0.265 local terms energy: -71.430095 where: bonds (distance) C4'-P energy: -10.171 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -15.664 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.221429 Total energy: -180.552405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.552405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.849821 (E_RNA) where: Base-Base interactions energy: -117.709 where: short stacking energy: -39.618 Base-Backbone interact. energy: -0.357 local terms energy: -63.783574 where: bonds (distance) C4'-P energy: -7.442 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -6.396 tors. eta vs tors. theta energy: -12.591 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.285714 Total energy: -74.663490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.663490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.829525 (E_RNA) where: Base-Base interactions energy: -35.180 where: short stacking energy: -13.973 Base-Backbone interact. energy: 3.710 local terms energy: -52.359809 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: 3.387 Dist. restrs. and SS energy: 9.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -118.877514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.877514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.300140 (E_RNA) where: Base-Base interactions energy: -77.726 where: short stacking energy: -28.435 Base-Backbone interact. energy: -0.349 local terms energy: -52.559112 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -11.828 flat angles C4'-P-C4' energy: -13.652 flat angles P-C4'-P energy: -5.805 tors. eta vs tors. theta energy: -8.172 Dist. restrs. and SS energy: 11.423 (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: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -222.231061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.231061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.250139 (E_RNA) where: Base-Base interactions energy: -141.013 where: short stacking energy: -53.283 Base-Backbone interact. energy: -0.413 local terms energy: -81.235417 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: -13.814 Dist. restrs. and SS energy: 0.019 (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: 429 Temperature: 0.964286 Total energy: -225.001973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.102918 (E_RNA) where: Base-Base interactions energy: -148.145 where: short stacking energy: -61.664 Base-Backbone interact. energy: -0.624 local terms energy: -76.333948 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -17.443 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -11.358 tors. eta vs tors. theta energy: -15.552 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: 7 ===================================== Write number: 429 Temperature: 1.028571 Total energy: -204.040220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.040220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.311771 (E_RNA) where: Base-Base interactions energy: -133.894 where: short stacking energy: -53.038 Base-Backbone interact. energy: -0.917 local terms energy: -69.500665 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -18.470 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -6.198 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: 1 ===================================== Write number: 429 Temperature: 1.092857 Total energy: -211.802184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.802184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.744079 (E_RNA) where: Base-Base interactions energy: -141.977 where: short stacking energy: -54.619 Base-Backbone interact. energy: -0.122 local terms energy: -71.050438 where: bonds (distance) C4'-P energy: -11.420 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.942 (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: 2 ===================================== Write number: 429 Temperature: 1.157143 Total energy: -191.293934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.293934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.428988 (E_RNA) where: Base-Base interactions energy: -126.252 where: short stacking energy: -46.539 Base-Backbone interact. energy: 3.012 local terms energy: -68.282592 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -15.642 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -11.296 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.221429 Total energy: -101.046198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.046198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.454373 (E_RNA) where: Base-Base interactions energy: -61.821 where: short stacking energy: -30.093 Base-Backbone interact. energy: -0.718 local terms energy: -46.915571 where: bonds (distance) C4'-P energy: -11.324 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 8.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.285714 Total energy: -182.065723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.065723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.351344 (E_RNA) where: Base-Base interactions energy: -119.830 where: short stacking energy: -43.091 Base-Backbone interact. energy: 0.591 local terms energy: -63.112269 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -6.839 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -102.140928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.140928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.964923 (E_RNA) where: Base-Base interactions energy: -67.919 where: short stacking energy: -20.076 Base-Backbone interact. energy: -0.363 local terms energy: -38.682125 where: bonds (distance) C4'-P energy: -11.745 bonds (distance) P-C4' energy: -11.665 flat angles C4'-P-C4' energy: -12.193 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: 0.717 Dist. restrs. and SS energy: 4.824 (S_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: 430 Temperature: 0.900000 Total energy: -230.246049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.246049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.340761 (E_RNA) where: Base-Base interactions energy: -151.279 where: short stacking energy: -65.161 Base-Backbone interact. energy: -1.326 local terms energy: -77.736270 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.964286 Total energy: -221.640870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.640870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.806110 (E_RNA) where: Base-Base interactions energy: -144.268 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.644 local terms energy: -77.495770 where: bonds (distance) C4'-P energy: -14.345 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -19.967 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.028571 Total energy: -213.942290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.942290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.304183 (E_RNA) where: Base-Base interactions energy: -137.386 where: short stacking energy: -57.868 Base-Backbone interact. energy: -0.193 local terms energy: -78.533721 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 430 Temperature: 1.092857 Total energy: -202.984376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.984376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.100279 (E_RNA) where: Base-Base interactions energy: -136.170 where: short stacking energy: -53.325 Base-Backbone interact. energy: -0.358 local terms energy: -66.572150 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -11.534 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.157143 Total energy: -190.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.064623 (E_RNA) where: Base-Base interactions energy: -123.702 where: short stacking energy: -51.285 Base-Backbone interact. energy: -0.679 local terms energy: -67.242442 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -8.987 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -12.224 Dist. restrs. and SS energy: 0.190 (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: 5 ===================================== Write number: 430 Temperature: 1.221429 Total energy: -121.568511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.568511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.207581 (E_RNA) where: Base-Base interactions energy: -71.064 where: short stacking energy: -38.372 Base-Backbone interact. energy: -0.872 local terms energy: -60.634137 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -13.185 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -7.778 Dist. restrs. and SS energy: 9.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.285714 Total energy: -173.597682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.597682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.780537 (E_RNA) where: Base-Base interactions energy: -114.083 where: short stacking energy: -37.907 Base-Backbone interact. energy: -1.250 local terms energy: -58.447511 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -7.389 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -111.175391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.175391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.819327 (E_RNA) where: Base-Base interactions energy: -73.480 where: short stacking energy: -22.626 Base-Backbone interact. energy: -0.442 local terms energy: -42.612693 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -4.742 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 4.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -231.327950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.327950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.481531 (E_RNA) where: Base-Base interactions energy: -151.675 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.682 local terms energy: -79.123717 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -19.261 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.964286 Total energy: -212.925136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.925136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.360976 (E_RNA) where: Base-Base interactions energy: -138.983 where: short stacking energy: -57.467 Base-Backbone interact. energy: -0.031 local terms energy: -75.566301 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -16.679 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.028571 Total energy: -214.677126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.677126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.778441 (E_RNA) where: Base-Base interactions energy: -138.030 where: short stacking energy: -57.507 Base-Backbone interact. energy: -0.651 local terms energy: -76.096983 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.092857 Total energy: -190.854715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.854715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.540611 (E_RNA) where: Base-Base interactions energy: -131.707 where: short stacking energy: -50.681 Base-Backbone interact. energy: -0.752 local terms energy: -60.702865 where: bonds (distance) C4'-P energy: -10.028 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: -12.833 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 431 Temperature: 1.157143 Total energy: -197.007188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.007188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.973554 (E_RNA) where: Base-Base interactions energy: -124.596 where: short stacking energy: -54.747 Base-Backbone interact. energy: -0.440 local terms energy: -72.937068 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.221429 Total energy: -178.116854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.116854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.257782 (E_RNA) where: Base-Base interactions energy: -121.942 where: short stacking energy: -38.489 Base-Backbone interact. energy: 1.781 local terms energy: -58.096787 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.285714 Total energy: -105.911164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.911164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.306988 (E_RNA) where: Base-Base interactions energy: -70.131 where: short stacking energy: -26.327 Base-Backbone interact. energy: -0.753 local terms energy: -41.530540 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: 2.365 Dist. restrs. and SS energy: 6.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -73.245576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.245576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.359472 (E_RNA) where: Base-Base interactions energy: -34.632 where: short stacking energy: -16.401 Base-Backbone interact. energy: -1.633 local terms energy: -48.094913 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -7.516 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 11.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -225.920304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.920304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172443 (E_RNA) where: Base-Base interactions energy: -148.011 where: short stacking energy: -66.080 Base-Backbone interact. energy: -0.096 local terms energy: -78.504090 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.964286 Total energy: -226.933727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.933727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.320041 (E_RNA) where: Base-Base interactions energy: -143.174 where: short stacking energy: -59.418 Base-Backbone interact. energy: -0.810 local terms energy: -83.336186 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -17.983 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 432 Temperature: 1.028571 Total energy: -221.045255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.045255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.326305 (E_RNA) where: Base-Base interactions energy: -145.693 where: short stacking energy: -56.800 Base-Backbone interact. energy: -0.539 local terms energy: -75.467600 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.720 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -11.546 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.092857 Total energy: -179.538393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.538393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.187374 (E_RNA) where: Base-Base interactions energy: -123.881 where: short stacking energy: -50.115 Base-Backbone interact. energy: -0.549 local terms energy: -60.485288 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -6.412 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.729 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.157143 Total energy: -193.121578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.121578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.546195 (E_RNA) where: Base-Base interactions energy: -134.303 where: short stacking energy: -53.726 Base-Backbone interact. energy: -0.175 local terms energy: -59.068625 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -8.510 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -11.209 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.221429 Total energy: -185.632419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.632419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.129458 (E_RNA) where: Base-Base interactions energy: -125.710 where: short stacking energy: -46.525 Base-Backbone interact. energy: -0.055 local terms energy: -61.433059 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -10.533 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -13.922 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.285714 Total energy: -141.557402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.557402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.539098 (E_RNA) where: Base-Base interactions energy: -93.026 where: short stacking energy: -25.742 Base-Backbone interact. energy: -0.543 local terms energy: -55.132237 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -11.470 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -8.485 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -73.313181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.313181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.791175 (E_RNA) where: Base-Base interactions energy: -40.710 where: short stacking energy: -12.289 Base-Backbone interact. energy: -1.212 local terms energy: -39.868621 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -8.002 flat angles P-C4'-P energy: -3.913 tors. eta vs tors. theta energy: 3.193 Dist. restrs. and SS energy: 8.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -229.687383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.687383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.963404 (E_RNA) where: Base-Base interactions energy: -147.923 where: short stacking energy: -56.855 Base-Backbone interact. energy: -0.145 local terms energy: -83.166896 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -17.991 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.964286 Total energy: -220.095388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.095388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.334248 (E_RNA) where: Base-Base interactions energy: -146.725 where: short stacking energy: -56.898 Base-Backbone interact. energy: -0.647 local terms energy: -73.804840 where: bonds (distance) C4'-P energy: -16.014 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 433 Temperature: 1.028571 Total energy: -217.910944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.910944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.929887 (E_RNA) where: Base-Base interactions energy: -144.104 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.843 local terms energy: -72.982846 where: bonds (distance) C4'-P energy: -10.819 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.092857 Total energy: -169.573114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.573114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.501800 (E_RNA) where: Base-Base interactions energy: -112.917 where: short stacking energy: -42.277 Base-Backbone interact. energy: -0.598 local terms energy: -60.817160 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: -8.377 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.157143 Total energy: -195.084159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.084159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.210719 (E_RNA) where: Base-Base interactions energy: -134.477 where: short stacking energy: -50.940 Base-Backbone interact. energy: 3.548 local terms energy: -64.280971 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -10.208 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.221429 Total energy: -148.023730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.023730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.041423 (E_RNA) where: Base-Base interactions energy: -101.382 where: short stacking energy: -37.201 Base-Backbone interact. energy: 0.218 local terms energy: -54.525088 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.572 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 7.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 433 Temperature: 1.285714 Total energy: -173.998311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.998311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.341913 (E_RNA) where: Base-Base interactions energy: -111.480 where: short stacking energy: -40.213 Base-Backbone interact. energy: -0.167 local terms energy: -62.695445 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -17.182 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -9.285 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: 433 Temperature: 1.350000 Total energy: -93.251621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.251621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.849452 (E_RNA) where: Base-Base interactions energy: -64.968 where: short stacking energy: -25.232 Base-Backbone interact. energy: -1.012 local terms energy: -39.868905 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -3.384 flat angles P-C4'-P energy: -1.208 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 12.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -230.785626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.785626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.164329 (E_RNA) where: Base-Base interactions energy: -150.989 where: short stacking energy: -59.820 Base-Backbone interact. energy: -0.193 local terms energy: -81.917526 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.964286 Total energy: -216.650019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.650019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.208714 (E_RNA) where: Base-Base interactions energy: -148.557 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.354 local terms energy: -68.505778 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 434 Temperature: 1.028571 Total energy: -217.454637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.454637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.654123 (E_RNA) where: Base-Base interactions energy: -137.751 where: short stacking energy: -55.980 Base-Backbone interact. energy: -0.532 local terms energy: -80.030262 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: -14.712 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.092857 Total energy: -175.812928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.812928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.421543 (E_RNA) where: Base-Base interactions energy: -113.566 where: short stacking energy: -44.535 Base-Backbone interact. energy: -0.687 local terms energy: -67.286484 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -19.598 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.157143 Total energy: -188.507519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.507519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.671762 (E_RNA) where: Base-Base interactions energy: -127.140 where: short stacking energy: -48.004 Base-Backbone interact. energy: -0.907 local terms energy: -60.624208 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.221429 Total energy: -146.200334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.200334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.469858 (E_RNA) where: Base-Base interactions energy: -92.299 where: short stacking energy: -38.546 Base-Backbone interact. energy: -0.457 local terms energy: -59.144897 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -8.533 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -7.960 Dist. restrs. and SS energy: 5.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.285714 Total energy: -161.530165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.530165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.215479 (E_RNA) where: Base-Base interactions energy: -111.184 where: short stacking energy: -36.812 Base-Backbone interact. energy: -0.894 local terms energy: -51.137391 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -12.833 flat angles C4'-P-C4' energy: -10.539 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -5.773 Dist. restrs. and SS energy: 1.685 (S_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: 434 Temperature: 1.350000 Total energy: -93.670553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.670553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.585333 (E_RNA) where: Base-Base interactions energy: -59.972 where: short stacking energy: -18.447 Base-Backbone interact. energy: -0.408 local terms energy: -48.205472 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 14.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -239.406432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.406432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.610720 (E_RNA) where: Base-Base interactions energy: -160.484 where: short stacking energy: -76.720 Base-Backbone interact. energy: -0.158 local terms energy: -78.967965 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -11.593 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.964286 Total energy: -218.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.196509 (E_RNA) where: Base-Base interactions energy: -140.461 where: short stacking energy: -55.303 Base-Backbone interact. energy: -0.326 local terms energy: -78.319257 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -16.875 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -13.486 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.028571 Total energy: -207.610891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.610891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.417438 (E_RNA) where: Base-Base interactions energy: -130.775 where: short stacking energy: -56.963 Base-Backbone interact. energy: -0.703 local terms energy: -76.938996 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -14.442 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.092857 Total energy: -198.483565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.483565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.735087 (E_RNA) where: Base-Base interactions energy: -130.991 where: short stacking energy: -50.650 Base-Backbone interact. energy: -0.328 local terms energy: -67.416386 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: -15.608 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: 435 Temperature: 1.157143 Total energy: -186.255674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.255674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.709974 (E_RNA) where: Base-Base interactions energy: -130.225 where: short stacking energy: -49.604 Base-Backbone interact. energy: 0.093 local terms energy: -56.632140 where: bonds (distance) C4'-P energy: -8.044 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.221429 Total energy: -158.108942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.108942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.007404 (E_RNA) where: Base-Base interactions energy: -104.970 where: short stacking energy: -32.365 Base-Backbone interact. energy: -0.449 local terms energy: -54.533279 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -1.814 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.285714 Total energy: -135.716670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.716670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.445216 (E_RNA) where: Base-Base interactions energy: -76.672 where: short stacking energy: -33.254 Base-Backbone interact. energy: -0.421 local terms energy: -65.004708 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -104.522179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.522179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.454424 (E_RNA) where: Base-Base interactions energy: -66.892 where: short stacking energy: -28.787 Base-Backbone interact. energy: 1.425 local terms energy: -51.026019 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: 1.986 tors. eta vs tors. theta energy: -6.717 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -227.932264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.932264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.448008 (E_RNA) where: Base-Base interactions energy: -152.965 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.204 local terms energy: -75.278932 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -16.498 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.964286 Total energy: -232.076748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.076748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.254009 (E_RNA) where: Base-Base interactions energy: -156.925 where: short stacking energy: -71.373 Base-Backbone interact. energy: -0.178 local terms energy: -75.210942 where: bonds (distance) C4'-P energy: -12.311 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -17.985 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.028571 Total energy: -213.699397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.699397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.796878 (E_RNA) where: Base-Base interactions energy: -137.392 where: short stacking energy: -51.991 Base-Backbone interact. energy: -0.289 local terms energy: -76.116102 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -16.959 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.092857 Total energy: -211.273901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.273901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.525498 (E_RNA) where: Base-Base interactions energy: -139.462 where: short stacking energy: -58.344 Base-Backbone interact. energy: -0.623 local terms energy: -71.441181 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -14.080 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: 436 Temperature: 1.157143 Total energy: -178.187381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.187381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.523409 (E_RNA) where: Base-Base interactions energy: -124.262 where: short stacking energy: -46.379 Base-Backbone interact. energy: -0.807 local terms energy: -53.454516 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -9.373 flat angles P-C4'-P energy: -8.372 tors. eta vs tors. theta energy: -7.949 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.221429 Total energy: -180.018251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.018251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.024898 (E_RNA) where: Base-Base interactions energy: -119.757 where: short stacking energy: -44.204 Base-Backbone interact. energy: -0.846 local terms energy: -60.421816 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -11.276 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -10.918 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: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.285714 Total energy: -137.906523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.906523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.740350 (E_RNA) where: Base-Base interactions energy: -87.580 where: short stacking energy: -33.152 Base-Backbone interact. energy: 1.651 local terms energy: -58.811097 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -3.737 Dist. restrs. and SS energy: 6.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -95.633130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.633130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.114338 (E_RNA) where: Base-Base interactions energy: -57.295 where: short stacking energy: -22.435 Base-Backbone interact. energy: 0.179 local terms energy: -50.156118 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -6.441 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -221.026465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.026465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.116509 (E_RNA) where: Base-Base interactions energy: -151.302 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.072 local terms energy: -70.151701 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -7.702 tors. eta vs tors. theta energy: -15.226 Dist. restrs. and SS energy: 0.090 (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: 7 ===================================== Write number: 437 Temperature: 0.964286 Total energy: -224.397430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.397430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.888615 (E_RNA) where: Base-Base interactions energy: -145.061 where: short stacking energy: -65.171 Base-Backbone interact. energy: -0.405 local terms energy: -79.421758 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -17.424 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.028571 Total energy: -237.534500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.534500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.704218 (E_RNA) where: Base-Base interactions energy: -157.469 where: short stacking energy: -76.041 Base-Backbone interact. energy: -0.644 local terms energy: -80.265382 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 437 Temperature: 1.092857 Total energy: -206.327759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.327759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.651616 (E_RNA) where: Base-Base interactions energy: -135.277 where: short stacking energy: -53.909 Base-Backbone interact. energy: -0.357 local terms energy: -72.570861 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -13.055 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.157143 Total energy: -197.665246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.665246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.331802 (E_RNA) where: Base-Base interactions energy: -138.912 where: short stacking energy: -52.057 Base-Backbone interact. energy: -0.787 local terms energy: -60.787573 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -12.562 flat angles C4'-P-C4' energy: -9.638 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -12.236 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.155 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.221429 Total energy: -180.701593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.701593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.234146 (E_RNA) where: Base-Base interactions energy: -118.411 where: short stacking energy: -45.412 Base-Backbone interact. energy: -0.830 local terms energy: -62.992921 where: bonds (distance) C4'-P energy: -10.293 bonds (distance) P-C4' energy: -18.625 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.285714 Total energy: -129.729442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.729442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.253921 (E_RNA) where: Base-Base interactions energy: -83.298 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.313 local terms energy: -53.870117 where: bonds (distance) C4'-P energy: -11.443 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -4.125 Dist. restrs. and SS energy: 7.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -97.395874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.395874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.585911 (E_RNA) where: Base-Base interactions energy: -65.684 where: short stacking energy: -21.622 Base-Backbone interact. energy: -0.053 local terms energy: -39.849626 where: bonds (distance) C4'-P energy: -10.398 bonds (distance) P-C4' energy: -12.895 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: 2.295 Dist. restrs. and SS energy: 8.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -232.575611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.575611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.700569 (E_RNA) where: Base-Base interactions energy: -149.577 where: short stacking energy: -68.249 Base-Backbone interact. energy: -0.305 local terms energy: -82.818828 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.964286 Total energy: -224.994244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.994244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.514592 (E_RNA) where: Base-Base interactions energy: -139.947 where: short stacking energy: -58.382 Base-Backbone interact. energy: -0.346 local terms energy: -85.221532 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -18.359 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -18.215 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: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.028571 Total energy: -235.458936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.458936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.268115 (E_RNA) where: Base-Base interactions energy: -160.684 where: short stacking energy: -73.641 Base-Backbone interact. energy: -0.499 local terms energy: -75.416850 where: bonds (distance) C4'-P energy: -10.426 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 438 Temperature: 1.092857 Total energy: -207.123013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.123013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.574723 (E_RNA) where: Base-Base interactions energy: -137.876 where: short stacking energy: -59.635 Base-Backbone interact. energy: -0.837 local terms energy: -70.027965 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -11.385 flat angles C4'-P-C4' energy: -16.482 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 438 Temperature: 1.157143 Total energy: -181.552626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.552626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.816723 (E_RNA) where: Base-Base interactions energy: -116.347 where: short stacking energy: -46.749 Base-Backbone interact. energy: -1.633 local terms energy: -63.837259 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -9.268 tors. eta vs tors. theta energy: -3.898 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 438 Temperature: 1.221429 Total energy: -186.459531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.459531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.614258 (E_RNA) where: Base-Base interactions energy: -127.815 where: short stacking energy: -47.360 Base-Backbone interact. energy: -0.528 local terms energy: -58.812689 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -8.622 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.285714 Total energy: -141.391690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.391690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.609198 (E_RNA) where: Base-Base interactions energy: -88.408 where: short stacking energy: -32.513 Base-Backbone interact. energy: -0.161 local terms energy: -58.040228 where: bonds (distance) C4'-P energy: -10.267 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -10.937 flat angles P-C4'-P energy: -8.612 tors. eta vs tors. theta energy: -8.555 Dist. restrs. and SS energy: 5.218 (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: 438 Temperature: 1.350000 Total energy: -96.643134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.643134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.732807 (E_RNA) where: Base-Base interactions energy: -57.933 where: short stacking energy: -23.206 Base-Backbone interact. energy: -0.220 local terms energy: -49.107459 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -11.403 flat angles C4'-P-C4' energy: -9.851 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -5.541 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -230.763940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.763940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.364660 (E_RNA) where: Base-Base interactions energy: -145.099 where: short stacking energy: -62.263 Base-Backbone interact. energy: -0.407 local terms energy: -85.859066 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -16.622 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: 1 ===================================== Write number: 439 Temperature: 0.964286 Total energy: -232.349796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.349796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.513236 (E_RNA) where: Base-Base interactions energy: -148.564 where: short stacking energy: -66.314 Base-Backbone interact. energy: -0.187 local terms energy: -83.763086 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.028571 Total energy: -220.427439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.427439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.639462 (E_RNA) where: Base-Base interactions energy: -139.074 where: short stacking energy: -59.416 Base-Backbone interact. energy: -0.418 local terms energy: -81.147901 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -12.382 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -17.525 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: 439 Temperature: 1.092857 Total energy: -214.990350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.990350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.414672 (E_RNA) where: Base-Base interactions energy: -141.103 where: short stacking energy: -58.276 Base-Backbone interact. energy: -0.928 local terms energy: -75.944283 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -10.176 tors. eta vs tors. theta energy: -13.391 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 439 Temperature: 1.157143 Total energy: -183.224826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.224826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.812307 (E_RNA) where: Base-Base interactions energy: -123.323 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.862 local terms energy: -59.627126 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -14.901 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -6.126 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.221429 Total energy: -179.442712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.442712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.953213 (E_RNA) where: Base-Base interactions energy: -123.329 where: short stacking energy: -52.739 Base-Backbone interact. energy: -0.054 local terms energy: -57.244485 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -5.603 flat angles P-C4'-P energy: -5.719 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.285714 Total energy: -140.817478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.817478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.685297 (E_RNA) where: Base-Base interactions energy: -101.624 where: short stacking energy: -38.687 Base-Backbone interact. energy: 2.831 local terms energy: -47.530835 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -14.200 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -0.866 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.639 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -84.844250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.844250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.976471 (E_RNA) where: Base-Base interactions energy: -48.533 where: short stacking energy: -21.107 Base-Backbone interact. energy: -0.260 local terms energy: -50.576448 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -7.167 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: 1.094 Dist. restrs. and SS energy: 14.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -242.736961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.736961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.009186 (E_RNA) where: Base-Base interactions energy: -159.843 where: short stacking energy: -68.677 Base-Backbone interact. energy: -0.440 local terms energy: -82.947109 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -15.231 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -20.518 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 440 Temperature: 0.964286 Total energy: -217.350917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.350917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.595390 (E_RNA) where: Base-Base interactions energy: -138.045 where: short stacking energy: -57.973 Base-Backbone interact. energy: -0.293 local terms energy: -79.256803 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 440 Temperature: 1.028571 Total energy: -218.238528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.238528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.098073 (E_RNA) where: Base-Base interactions energy: -153.330 where: short stacking energy: -61.801 Base-Backbone interact. energy: 1.447 local terms energy: -67.512255 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -10.861 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -14.912 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.092857 Total energy: -206.621258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.621258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.923888 (E_RNA) where: Base-Base interactions energy: -138.707 where: short stacking energy: -56.508 Base-Backbone interact. energy: -0.303 local terms energy: -67.913279 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -14.602 flat angles C4'-P-C4' energy: -11.953 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -19.061 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.157143 Total energy: -183.501025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.501025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.611036 (E_RNA) where: Base-Base interactions energy: -118.386 where: short stacking energy: -42.768 Base-Backbone interact. energy: 0.541 local terms energy: -68.366226 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.221429 Total energy: -181.100318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.100318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.354883 (E_RNA) where: Base-Base interactions energy: -121.792 where: short stacking energy: -44.340 Base-Backbone interact. energy: -1.849 local terms energy: -57.713875 where: bonds (distance) C4'-P energy: -7.865 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -4.442 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.285714 Total energy: -144.472600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.472600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.029469 (E_RNA) where: Base-Base interactions energy: -91.029 where: short stacking energy: -41.220 Base-Backbone interact. energy: 0.939 local terms energy: -57.600804 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -2.019 tors. eta vs tors. theta energy: -7.799 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -103.793150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.793150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.217587 (E_RNA) where: Base-Base interactions energy: -60.456 where: short stacking energy: -27.167 Base-Backbone interact. energy: -0.586 local terms energy: -53.799258 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -11.975 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 7.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.623 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -241.871092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.871092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.076628 (E_RNA) where: Base-Base interactions energy: -159.600 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.363 local terms energy: -82.587165 where: bonds (distance) C4'-P energy: -15.479 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.964286 Total energy: -227.121791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.121791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.523922 (E_RNA) where: Base-Base interactions energy: -153.674 where: short stacking energy: -60.866 Base-Backbone interact. energy: -0.446 local terms energy: -76.151247 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.748 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.028571 Total energy: -200.907662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.907662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.940000 (E_RNA) where: Base-Base interactions energy: -132.589 where: short stacking energy: -52.124 Base-Backbone interact. energy: 0.007 local terms energy: -68.358624 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -12.661 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.092857 Total energy: -212.122885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.122885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.595114 (E_RNA) where: Base-Base interactions energy: -140.548 where: short stacking energy: -59.963 Base-Backbone interact. energy: -0.270 local terms energy: -71.776969 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -15.822 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.157143 Total energy: -193.521258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.521258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.647795 (E_RNA) where: Base-Base interactions energy: -129.404 where: short stacking energy: -39.223 Base-Backbone interact. energy: -0.716 local terms energy: -65.857089 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -10.923 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 441 Temperature: 1.221429 Total energy: -162.584569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.584569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.725923 (E_RNA) where: Base-Base interactions energy: -116.948 where: short stacking energy: -38.285 Base-Backbone interact. energy: -0.120 local terms energy: -45.657494 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -11.679 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -1.281 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.285714 Total energy: -142.575386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.575386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.366978 (E_RNA) where: Base-Base interactions energy: -88.864 where: short stacking energy: -34.582 Base-Backbone interact. energy: -0.812 local terms energy: -59.691313 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -13.198 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -5.857 Dist. restrs. and SS energy: 6.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -118.838319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.838319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.230928 (E_RNA) where: Base-Base interactions energy: -78.349 where: short stacking energy: -34.209 Base-Backbone interact. energy: -0.201 local terms energy: -48.268487 where: bonds (distance) C4'-P energy: -10.373 bonds (distance) P-C4' energy: -14.498 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -6.798 tors. eta vs tors. theta energy: -5.588 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.588 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -247.358783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.358783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.512425 (E_RNA) where: Base-Base interactions energy: -159.936 where: short stacking energy: -65.536 Base-Backbone interact. energy: -0.381 local terms energy: -87.194922 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.964286 Total energy: -216.887494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.887494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.151511 (E_RNA) where: Base-Base interactions energy: -142.265 where: short stacking energy: -58.498 Base-Backbone interact. energy: -0.447 local terms energy: -75.211785 where: bonds (distance) C4'-P energy: -15.236 bonds (distance) P-C4' energy: -14.441 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -12.982 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.028571 Total energy: -206.909550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.909550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.016871 (E_RNA) where: Base-Base interactions energy: -134.216 where: short stacking energy: -59.428 Base-Backbone interact. energy: -0.311 local terms energy: -72.490207 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.092857 Total energy: -195.381290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.381290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.497565 (E_RNA) where: Base-Base interactions energy: -128.561 where: short stacking energy: -48.115 Base-Backbone interact. energy: -0.492 local terms energy: -66.443794 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -8.436 tors. eta vs tors. theta energy: -10.302 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: 2 ===================================== Write number: 442 Temperature: 1.157143 Total energy: -183.456298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.456298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.070096 (E_RNA) where: Base-Base interactions energy: -117.967 where: short stacking energy: -38.305 Base-Backbone interact. energy: 1.189 local terms energy: -67.291751 where: bonds (distance) C4'-P energy: -13.657 bonds (distance) P-C4' energy: -13.313 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -15.113 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.221429 Total energy: -173.011943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.011943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.802994 (E_RNA) where: Base-Base interactions energy: -108.838 where: short stacking energy: -36.072 Base-Backbone interact. energy: 0.058 local terms energy: -66.023395 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 1.791 (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: 442 Temperature: 1.285714 Total energy: -119.737273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.737273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.001808 (E_RNA) where: Base-Base interactions energy: -82.009 where: short stacking energy: -37.999 Base-Backbone interact. energy: 0.974 local terms energy: -48.343619 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -11.037 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -6.321 tors. eta vs tors. theta energy: -6.700 Dist. restrs. and SS energy: 9.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -139.096870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.096870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.528003 (E_RNA) where: Base-Base interactions energy: -92.724 where: short stacking energy: -25.777 Base-Backbone interact. energy: -0.392 local terms energy: -50.411585 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -2.251 tors. eta vs tors. theta energy: -2.342 Dist. restrs. and SS energy: 4.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -251.547575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.547575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.791177 (E_RNA) where: Base-Base interactions energy: -163.086 where: short stacking energy: -71.652 Base-Backbone interact. energy: -0.543 local terms energy: -88.163007 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -21.692 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: 4 ===================================== Write number: 443 Temperature: 0.964286 Total energy: -219.587177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.587177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.837786 (E_RNA) where: Base-Base interactions energy: -148.747 where: short stacking energy: -62.717 Base-Backbone interact. energy: -0.279 local terms energy: -70.811368 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -16.153 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: 443 Temperature: 1.028571 Total energy: -212.598950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.598950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.800313 (E_RNA) where: Base-Base interactions energy: -132.526 where: short stacking energy: -54.316 Base-Backbone interact. energy: -0.405 local terms energy: -80.920061 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.092857 Total energy: -191.804350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.804350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.939507 (E_RNA) where: Base-Base interactions energy: -125.923 where: short stacking energy: -55.075 Base-Backbone interact. energy: -0.833 local terms energy: -66.183823 where: bonds (distance) C4'-P energy: -7.202 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -14.250 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.157143 Total energy: -188.651460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.651460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.401541 (E_RNA) where: Base-Base interactions energy: -119.654 where: short stacking energy: -45.773 Base-Backbone interact. energy: -0.973 local terms energy: -68.774679 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -10.880 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -8.623 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.221429 Total energy: -160.587756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.587756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.840027 (E_RNA) where: Base-Base interactions energy: -114.649 where: short stacking energy: -32.909 Base-Backbone interact. energy: -1.424 local terms energy: -45.767477 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -6.334 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: -6.265 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: 7, replica: 6 ===================================== Write number: 443 Temperature: 1.285714 Total energy: -122.824134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.824134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.043428 (E_RNA) where: Base-Base interactions energy: -83.329 where: short stacking energy: -32.724 Base-Backbone interact. energy: -0.247 local terms energy: -53.467445 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -4.762 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 14.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -143.939223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.939223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.033708 (E_RNA) where: Base-Base interactions energy: -92.041 where: short stacking energy: -42.517 Base-Backbone interact. energy: -0.382 local terms energy: -56.609936 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -14.350 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -3.738 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 5.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -244.790442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.790442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.836348 (E_RNA) where: Base-Base interactions energy: -162.378 where: short stacking energy: -69.507 Base-Backbone interact. energy: -0.627 local terms energy: -81.831692 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -21.410 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.964286 Total energy: -222.251402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.251402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.430242 (E_RNA) where: Base-Base interactions energy: -142.678 where: short stacking energy: -61.016 Base-Backbone interact. energy: -0.432 local terms energy: -79.319735 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -15.202 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: 8 ===================================== Write number: 444 Temperature: 1.028571 Total energy: -226.992493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.992493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.250956 (E_RNA) where: Base-Base interactions energy: -147.563 where: short stacking energy: -63.571 Base-Backbone interact. energy: -0.337 local terms energy: -80.024807 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -15.528 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 444 Temperature: 1.092857 Total energy: -201.409995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.409995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643239 (E_RNA) where: Base-Base interactions energy: -125.388 where: short stacking energy: -50.858 Base-Backbone interact. energy: -0.390 local terms energy: -75.865494 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -12.502 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.157143 Total energy: -168.824359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.824359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.944703 (E_RNA) where: Base-Base interactions energy: -116.743 where: short stacking energy: -37.499 Base-Backbone interact. energy: 0.339 local terms energy: -52.541122 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -7.706 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -5.929 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.221429 Total energy: -185.060234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.060234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.150330 (E_RNA) where: Base-Base interactions energy: -125.461 where: short stacking energy: -44.902 Base-Backbone interact. energy: -1.135 local terms energy: -61.067837 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -15.609 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -7.718 tors. eta vs tors. theta energy: -10.457 Dist. restrs. and SS energy: 2.090 (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: 5 ===================================== Write number: 444 Temperature: 1.285714 Total energy: -127.864023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.864023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.770905 (E_RNA) where: Base-Base interactions energy: -88.372 where: short stacking energy: -31.541 Base-Backbone interact. energy: 4.680 local terms energy: -47.752368 where: bonds (distance) C4'-P energy: -9.728 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -5.378 tors. eta vs tors. theta energy: -7.315 Dist. restrs. and SS energy: 2.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -135.968379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.968379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.062387 (E_RNA) where: Base-Base interactions energy: -81.981 where: short stacking energy: -28.283 Base-Backbone interact. energy: -0.286 local terms energy: -63.834485 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 10.094 (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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -247.680815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.680815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.810466 (E_RNA) where: Base-Base interactions energy: -157.676 where: short stacking energy: -68.747 Base-Backbone interact. energy: -0.670 local terms energy: -89.464559 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -21.952 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.964286 Total energy: -221.212042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.212042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.414046 (E_RNA) where: Base-Base interactions energy: -145.568 where: short stacking energy: -57.592 Base-Backbone interact. energy: 0.206 local terms energy: -76.051872 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -15.053 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 445 Temperature: 1.028571 Total energy: -218.863911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.863911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.239359 (E_RNA) where: Base-Base interactions energy: -141.459 where: short stacking energy: -51.981 Base-Backbone interact. energy: -0.405 local terms energy: -77.375157 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -13.555 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: 445 Temperature: 1.092857 Total energy: -206.545942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.545942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.722209 (E_RNA) where: Base-Base interactions energy: -135.238 where: short stacking energy: -55.168 Base-Backbone interact. energy: -0.354 local terms energy: -72.370224 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -11.120 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 445 Temperature: 1.157143 Total energy: -173.787956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.787956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.428922 (E_RNA) where: Base-Base interactions energy: -117.901 where: short stacking energy: -41.959 Base-Backbone interact. energy: -0.116 local terms energy: -57.412350 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -4.820 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: 2 ===================================== Write number: 445 Temperature: 1.221429 Total energy: -184.759164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.759164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.217799 (E_RNA) where: Base-Base interactions energy: -128.925 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.976 local terms energy: -55.316902 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -7.953 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -11.810 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: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.285714 Total energy: -99.185557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.185557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.878812 (E_RNA) where: Base-Base interactions energy: -58.512 where: short stacking energy: -19.470 Base-Backbone interact. energy: -0.676 local terms energy: -49.691474 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -10.993 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 9.693 (S_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: 445 Temperature: 1.350000 Total energy: -160.414431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.414431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.317788 (E_RNA) where: Base-Base interactions energy: -98.624 where: short stacking energy: -34.457 Base-Backbone interact. energy: -0.154 local terms energy: -64.826517 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -11.329 flat angles C4'-P-C4' energy: -13.978 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -13.796 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -233.361505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.361505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.734777 (E_RNA) where: Base-Base interactions energy: -151.302 where: short stacking energy: -61.814 Base-Backbone interact. energy: -0.319 local terms energy: -82.941449 where: bonds (distance) C4'-P energy: -14.684 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -18.480 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 446 Temperature: 0.964286 Total energy: -234.017023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.017023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.284054 (E_RNA) where: Base-Base interactions energy: -151.711 where: short stacking energy: -64.816 Base-Backbone interact. energy: -0.644 local terms energy: -81.929283 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -19.266 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: 3, replica: 4 ===================================== Write number: 446 Temperature: 1.028571 Total energy: -226.606314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.606314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.887254 (E_RNA) where: Base-Base interactions energy: -151.810 where: short stacking energy: -65.587 Base-Backbone interact. energy: -0.306 local terms energy: -75.771276 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.092857 Total energy: -187.745600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.745600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.425779 (E_RNA) where: Base-Base interactions energy: -129.967 where: short stacking energy: -48.951 Base-Backbone interact. energy: -0.632 local terms energy: -57.825971 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -7.677 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -13.802 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: 2 ===================================== Write number: 446 Temperature: 1.157143 Total energy: -200.677079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.677079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.022398 (E_RNA) where: Base-Base interactions energy: -126.965 where: short stacking energy: -41.372 Base-Backbone interact. energy: -1.042 local terms energy: -73.015902 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.221429 Total energy: -171.937607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.937607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.656644 (E_RNA) where: Base-Base interactions energy: -122.304 where: short stacking energy: -37.425 Base-Backbone interact. energy: -0.634 local terms energy: -52.717735 where: bonds (distance) C4'-P energy: -9.609 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -6.884 Dist. restrs. and SS energy: 3.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 446 Temperature: 1.285714 Total energy: -155.060977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.060977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.538956 (E_RNA) where: Base-Base interactions energy: -98.784 where: short stacking energy: -37.691 Base-Backbone interact. energy: -0.115 local terms energy: -59.639778 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -7.617 tors. eta vs tors. theta energy: -7.332 Dist. restrs. and SS energy: 3.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -133.531279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.531279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.804820 (E_RNA) where: Base-Base interactions energy: -85.113 where: short stacking energy: -20.800 Base-Backbone interact. energy: -0.392 local terms energy: -53.300726 where: bonds (distance) C4'-P energy: -4.769 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -6.275 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: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -235.618778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.618778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.669214 (E_RNA) where: Base-Base interactions energy: -154.140 where: short stacking energy: -61.394 Base-Backbone interact. energy: -0.412 local terms energy: -81.485594 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -17.680 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.964286 Total energy: -235.667040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.667040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.710690 (E_RNA) where: Base-Base interactions energy: -156.493 where: short stacking energy: -65.841 Base-Backbone interact. energy: -0.214 local terms energy: -79.141586 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -16.889 flat angles C4'-P-C4' energy: -16.799 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -17.460 Dist. restrs. and SS energy: 0.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.028571 Total energy: -228.236165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.236165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.273963 (E_RNA) where: Base-Base interactions energy: -150.236 where: short stacking energy: -60.497 Base-Backbone interact. energy: -0.135 local terms energy: -77.902684 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -14.697 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.092857 Total energy: -202.184800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.184800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.566928 (E_RNA) where: Base-Base interactions energy: -134.784 where: short stacking energy: -48.323 Base-Backbone interact. energy: -0.846 local terms energy: -67.193531 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -14.705 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.382 (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: 447 Temperature: 1.157143 Total energy: -196.539168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.539168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.930611 (E_RNA) where: Base-Base interactions energy: -132.019 where: short stacking energy: -54.493 Base-Backbone interact. energy: -0.395 local terms energy: -64.767257 where: bonds (distance) C4'-P energy: -13.950 bonds (distance) P-C4' energy: -10.166 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -16.463 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.221429 Total energy: -156.125160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.125160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.834165 (E_RNA) where: Base-Base interactions energy: -103.853 where: short stacking energy: -24.678 Base-Backbone interact. energy: -0.376 local terms energy: -57.569246 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -13.494 flat angles P-C4'-P energy: -2.066 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 4.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 447 Temperature: 1.285714 Total energy: -167.312039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.312039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.467889 (E_RNA) where: Base-Base interactions energy: -106.633 where: short stacking energy: -43.342 Base-Backbone interact. energy: -0.142 local terms energy: -62.693253 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -16.965 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -9.469 Dist. restrs. and SS energy: 2.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -116.972081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.972081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.173944 (E_RNA) where: Base-Base interactions energy: -68.820 where: short stacking energy: -35.090 Base-Backbone interact. energy: 0.609 local terms energy: -61.777023 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 12.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -227.619267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.619267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.273861 (E_RNA) where: Base-Base interactions energy: -151.813 where: short stacking energy: -62.244 Base-Backbone interact. energy: -0.501 local terms energy: -76.271396 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -20.375 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.964286 Total energy: -224.183026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.183026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.374017 (E_RNA) where: Base-Base interactions energy: -155.369 where: short stacking energy: -68.084 Base-Backbone interact. energy: -0.289 local terms energy: -70.249902 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -5.772 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.028571 Total energy: -216.965893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.965893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.033946 (E_RNA) where: Base-Base interactions energy: -137.459 where: short stacking energy: -56.828 Base-Backbone interact. energy: -0.354 local terms energy: -79.221643 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -15.893 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.092857 Total energy: -185.561828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.561828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.473118 (E_RNA) where: Base-Base interactions energy: -118.121 where: short stacking energy: -41.480 Base-Backbone interact. energy: -1.557 local terms energy: -67.685343 where: bonds (distance) C4'-P energy: -16.296 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.157143 Total energy: -207.505373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.505373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.922819 (E_RNA) where: Base-Base interactions energy: -135.637 where: short stacking energy: -60.114 Base-Backbone interact. energy: -0.362 local terms energy: -71.923919 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -12.559 flat angles P-C4'-P energy: -7.629 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.221429 Total energy: -164.258674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.258674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.672845 (E_RNA) where: Base-Base interactions energy: -104.958 where: short stacking energy: -38.479 Base-Backbone interact. energy: -0.465 local terms energy: -63.737956 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -16.710 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -13.062 Dist. restrs. and SS energy: 4.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.285714 Total energy: -186.931870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.931870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.451015 (E_RNA) where: Base-Base interactions energy: -119.196 where: short stacking energy: -41.711 Base-Backbone interact. energy: -0.627 local terms energy: -67.628567 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -10.841 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -12.856 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: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -126.878123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.878123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.873665 (E_RNA) where: Base-Base interactions energy: -80.454 where: short stacking energy: -28.983 Base-Backbone interact. energy: -0.747 local terms energy: -56.039543 where: bonds (distance) C4'-P energy: -9.264 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -8.256 Dist. restrs. and SS energy: 9.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -226.741007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.741007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.152872 (E_RNA) where: Base-Base interactions energy: -150.736 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.457 local terms energy: -75.960256 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.964286 Total energy: -223.092647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.092647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.139661 (E_RNA) where: Base-Base interactions energy: -144.524 where: short stacking energy: -58.239 Base-Backbone interact. energy: -0.264 local terms energy: -78.352152 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -16.061 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: 449 Temperature: 1.028571 Total energy: -212.813825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.813825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.949960 (E_RNA) where: Base-Base interactions energy: -144.650 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.263 local terms energy: -68.650916 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -12.681 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -9.098 tors. eta vs tors. theta energy: -18.713 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.092857 Total energy: -208.022156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.022156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.254486 (E_RNA) where: Base-Base interactions energy: -139.316 where: short stacking energy: -53.652 Base-Backbone interact. energy: -0.532 local terms energy: -68.405966 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -12.835 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -12.736 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.157143 Total energy: -186.009449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.009449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.762257 (E_RNA) where: Base-Base interactions energy: -125.978 where: short stacking energy: -51.137 Base-Backbone interact. energy: -0.705 local terms energy: -60.079278 where: bonds (distance) C4'-P energy: -8.489 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -9.598 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.221429 Total energy: -199.555793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.555793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.646116 (E_RNA) where: Base-Base interactions energy: -128.081 where: short stacking energy: -49.761 Base-Backbone interact. energy: -1.028 local terms energy: -70.537157 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -7.399 tors. eta vs tors. theta energy: -12.036 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.285714 Total energy: -139.456756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.456756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.848415 (E_RNA) where: Base-Base interactions energy: -87.070 where: short stacking energy: -32.456 Base-Backbone interact. energy: -0.438 local terms energy: -58.341255 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -11.601 Dist. restrs. and SS energy: 6.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -114.484804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.484804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.826143 (E_RNA) where: Base-Base interactions energy: -74.942 where: short stacking energy: -27.615 Base-Backbone interact. energy: -0.802 local terms energy: -46.082541 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -0.753 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 7.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -225.382738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.382738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.589941 (E_RNA) where: Base-Base interactions energy: -148.997 where: short stacking energy: -65.480 Base-Backbone interact. energy: -0.341 local terms energy: -76.252913 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.964286 Total energy: -228.037663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.037663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.136801 (E_RNA) where: Base-Base interactions energy: -159.358 where: short stacking energy: -67.284 Base-Backbone interact. energy: -0.818 local terms energy: -72.378624 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -15.823 flat angles C4'-P-C4' energy: -15.007 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.417 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.028571 Total energy: -222.329970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.329970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.657513 (E_RNA) where: Base-Base interactions energy: -147.731 where: short stacking energy: -63.667 Base-Backbone interact. energy: -0.387 local terms energy: -74.539833 where: bonds (distance) C4'-P energy: -12.718 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.092857 Total energy: -204.403023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.403023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.909310 (E_RNA) where: Base-Base interactions energy: -127.963 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.362 local terms energy: -76.583774 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -17.709 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: 3 ===================================== Write number: 450 Temperature: 1.157143 Total energy: -190.086044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.086044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.328433 (E_RNA) where: Base-Base interactions energy: -126.918 where: short stacking energy: -42.793 Base-Backbone interact. energy: -0.093 local terms energy: -63.316897 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -6.303 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 450 Temperature: 1.221429 Total energy: -173.925537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.925537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.993955 (E_RNA) where: Base-Base interactions energy: -109.274 where: short stacking energy: -33.287 Base-Backbone interact. energy: -0.683 local terms energy: -67.041936 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -14.919 flat angles C4'-P-C4' energy: -17.351 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -8.692 Dist. restrs. and SS energy: 3.068 (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: 5 ===================================== Write number: 450 Temperature: 1.285714 Total energy: -117.287215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.287215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.836770 (E_RNA) where: Base-Base interactions energy: -77.164 where: short stacking energy: -32.221 Base-Backbone interact. energy: -0.634 local terms energy: -46.656239 where: bonds (distance) C4'-P energy: -11.861 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -8.861 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -6.812 Dist. restrs. and SS energy: 6.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -129.027999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.027999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.395109 (E_RNA) where: Base-Base interactions energy: -81.404 where: short stacking energy: -38.444 Base-Backbone interact. energy: -0.434 local terms energy: -54.556984 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -12.011 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 7.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -221.065551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.065551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.120469 (E_RNA) where: Base-Base interactions energy: -143.418 where: short stacking energy: -57.635 Base-Backbone interact. energy: -0.229 local terms energy: -77.473691 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -15.023 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -14.480 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 451 Temperature: 0.964286 Total energy: -232.467377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.467377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.855063 (E_RNA) where: Base-Base interactions energy: -155.368 where: short stacking energy: -61.960 Base-Backbone interact. energy: -0.607 local terms energy: -78.187988 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.195 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.028571 Total energy: -220.769573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.769573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.865060 (E_RNA) where: Base-Base interactions energy: -147.175 where: short stacking energy: -60.440 Base-Backbone interact. energy: -0.413 local terms energy: -74.157348 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -18.633 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.092857 Total energy: -209.209554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.209554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.943138 (E_RNA) where: Base-Base interactions energy: -142.110 where: short stacking energy: -61.003 Base-Backbone interact. energy: 0.100 local terms energy: -67.932558 where: bonds (distance) C4'-P energy: -8.849 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 451 Temperature: 1.157143 Total energy: -196.313106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.313106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.862118 (E_RNA) where: Base-Base interactions energy: -132.086 where: short stacking energy: -42.656 Base-Backbone interact. energy: -1.017 local terms energy: -63.758531 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -6.499 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.221429 Total energy: -177.534856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.534856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.441696 (E_RNA) where: Base-Base interactions energy: -111.060 where: short stacking energy: -40.260 Base-Backbone interact. energy: 0.155 local terms energy: -67.536899 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -12.430 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -10.290 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.285714 Total energy: -129.248529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.248529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.923445 (E_RNA) where: Base-Base interactions energy: -81.537 where: short stacking energy: -29.042 Base-Backbone interact. energy: -0.579 local terms energy: -57.196174 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 9.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -129.112925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.112925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.987426 (E_RNA) where: Base-Base interactions energy: -85.224 where: short stacking energy: -33.430 Base-Backbone interact. energy: -0.165 local terms energy: -49.597927 where: bonds (distance) C4'-P energy: -10.495 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -10.026 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 5.875 (S_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: 452 Temperature: 0.900000 Total energy: -226.876866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.876866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.313354 (E_RNA) where: Base-Base interactions energy: -143.997 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.192 local terms energy: -83.123738 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.964286 Total energy: -231.940937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.940937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.062574 (E_RNA) where: Base-Base interactions energy: -152.684 where: short stacking energy: -67.857 Base-Backbone interact. energy: -0.785 local terms energy: -78.593779 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -17.398 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.028571 Total energy: -221.605435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.605435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.856150 (E_RNA) where: Base-Base interactions energy: -141.273 where: short stacking energy: -55.104 Base-Backbone interact. energy: -0.422 local terms energy: -80.160580 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -16.760 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: 1 ===================================== Write number: 452 Temperature: 1.092857 Total energy: -211.061493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.061493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.441411 (E_RNA) where: Base-Base interactions energy: -142.093 where: short stacking energy: -60.245 Base-Backbone interact. energy: -0.312 local terms energy: -70.570795 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -6.119 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.157143 Total energy: -173.707805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.707805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.547263 (E_RNA) where: Base-Base interactions energy: -115.586 where: short stacking energy: -37.961 Base-Backbone interact. energy: -0.844 local terms energy: -59.116884 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -11.268 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.221429 Total energy: -171.890678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.890678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.667394 (E_RNA) where: Base-Base interactions energy: -113.129 where: short stacking energy: -39.266 Base-Backbone interact. energy: -0.631 local terms energy: -59.907214 where: bonds (distance) C4'-P energy: -10.713 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -12.611 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: 7, replica: 6 ===================================== Write number: 452 Temperature: 1.285714 Total energy: -143.039680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.039680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.706711 (E_RNA) where: Base-Base interactions energy: -88.101 where: short stacking energy: -39.015 Base-Backbone interact. energy: -0.463 local terms energy: -60.141969 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -4.348 Dist. restrs. and SS energy: 5.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -104.624845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.624845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.535167 (E_RNA) where: Base-Base interactions energy: -68.235 where: short stacking energy: -21.001 Base-Backbone interact. energy: 0.314 local terms energy: -50.086247 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -7.377 flat angles P-C4'-P energy: -4.825 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 12.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -226.703110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.703110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.959221 (E_RNA) where: Base-Base interactions energy: -153.681 where: short stacking energy: -67.070 Base-Backbone interact. energy: -0.213 local terms energy: -73.065334 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -14.807 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: 7 ===================================== Write number: 453 Temperature: 0.964286 Total energy: -223.603028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.603028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.544878 (E_RNA) where: Base-Base interactions energy: -140.175 where: short stacking energy: -57.459 Base-Backbone interact. energy: -0.645 local terms energy: -83.724884 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -13.915 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -19.160 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: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.028571 Total energy: -224.017505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.017505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.198312 (E_RNA) where: Base-Base interactions energy: -151.079 where: short stacking energy: -61.439 Base-Backbone interact. energy: -0.548 local terms energy: -72.570898 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -16.341 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: 453 Temperature: 1.092857 Total energy: -177.687396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.687396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.865507 (E_RNA) where: Base-Base interactions energy: -124.691 where: short stacking energy: -46.311 Base-Backbone interact. energy: -0.467 local terms energy: -53.037756 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -7.924 Dist. restrs. and SS energy: 0.178 (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: 453 Temperature: 1.157143 Total energy: -197.562617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.562617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.675479 (E_RNA) where: Base-Base interactions energy: -130.274 where: short stacking energy: -48.221 Base-Backbone interact. energy: -0.347 local terms energy: -68.557101 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -11.747 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.503 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.221429 Total energy: -162.519766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.519766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.137893 (E_RNA) where: Base-Base interactions energy: -117.964 where: short stacking energy: -38.787 Base-Backbone interact. energy: -1.505 local terms energy: -43.668560 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -5.305 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.285714 Total energy: -113.947277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.947277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.935088 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -22.276 Base-Backbone interact. energy: -0.185 local terms energy: -49.502563 where: bonds (distance) C4'-P energy: -9.897 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -11.341 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 4.988 (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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -94.821874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.821874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.843137 (E_RNA) where: Base-Base interactions energy: -53.384 where: short stacking energy: -22.329 Base-Backbone interact. energy: 0.090 local terms energy: -54.548984 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -13.886 flat angles P-C4'-P energy: -4.755 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 13.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -222.402346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.402346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.643868 (E_RNA) where: Base-Base interactions energy: -152.358 where: short stacking energy: -62.273 Base-Backbone interact. energy: -0.321 local terms energy: -69.964540 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -4.124 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 454 Temperature: 0.964286 Total energy: -220.029209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.029209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.157557 (E_RNA) where: Base-Base interactions energy: -141.564 where: short stacking energy: -59.719 Base-Backbone interact. energy: -0.622 local terms energy: -77.971618 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -15.295 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -13.674 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 454 Temperature: 1.028571 Total energy: -213.980097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.980097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.178858 (E_RNA) where: Base-Base interactions energy: -136.193 where: short stacking energy: -53.891 Base-Backbone interact. energy: -0.670 local terms energy: -77.315735 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.092857 Total energy: -192.808642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.808642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.183519 (E_RNA) where: Base-Base interactions energy: -132.985 where: short stacking energy: -53.413 Base-Backbone interact. energy: -0.321 local terms energy: -59.906209 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -6.922 tors. eta vs tors. theta energy: -8.920 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.157143 Total energy: -197.444370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.444370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.686071 (E_RNA) where: Base-Base interactions energy: -132.367 where: short stacking energy: -54.096 Base-Backbone interact. energy: 0.011 local terms energy: -65.330633 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -13.770 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.221429 Total energy: -186.048806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.048806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.451508 (E_RNA) where: Base-Base interactions energy: -128.147 where: short stacking energy: -53.078 Base-Backbone interact. energy: -0.972 local terms energy: -57.332537 where: bonds (distance) C4'-P energy: -11.026 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -13.659 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.285714 Total energy: -126.846450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.846450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.240533 (E_RNA) where: Base-Base interactions energy: -85.703 where: short stacking energy: -37.070 Base-Backbone interact. energy: -0.453 local terms energy: -47.084207 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -14.147 flat angles C4'-P-C4' energy: -11.094 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -0.910 Dist. restrs. and SS energy: 6.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -98.253143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.253143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.187887 (E_RNA) where: Base-Base interactions energy: -62.980 where: short stacking energy: -18.801 Base-Backbone interact. energy: -0.483 local terms energy: -45.009599 where: bonds (distance) C4'-P energy: -8.166 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -10.354 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 9.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -228.709849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.709849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.014323 (E_RNA) where: Base-Base interactions energy: -145.118 where: short stacking energy: -61.871 Base-Backbone interact. energy: -0.448 local terms energy: -84.353548 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.581 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 455 Temperature: 0.964286 Total energy: -222.318154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.318154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.656798 (E_RNA) where: Base-Base interactions energy: -140.568 where: short stacking energy: -57.101 Base-Backbone interact. energy: -0.581 local terms energy: -81.508423 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.028571 Total energy: -210.118763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.118763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.157352 (E_RNA) where: Base-Base interactions energy: -137.338 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.478 local terms energy: -72.341686 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -13.862 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: 1 ===================================== Write number: 455 Temperature: 1.092857 Total energy: -210.255768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.255768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.821771 (E_RNA) where: Base-Base interactions energy: -135.545 where: short stacking energy: -52.946 Base-Backbone interact. energy: -0.172 local terms energy: -75.157880 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -13.060 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.157143 Total energy: -187.937870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.937870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.616901 (E_RNA) where: Base-Base interactions energy: -128.799 where: short stacking energy: -44.292 Base-Backbone interact. energy: -0.760 local terms energy: -59.057469 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -4.531 tors. eta vs tors. theta energy: -11.711 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: 3 ===================================== Write number: 455 Temperature: 1.221429 Total energy: -173.339567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.339567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.193332 (E_RNA) where: Base-Base interactions energy: -114.180 where: short stacking energy: -47.372 Base-Backbone interact. energy: -0.984 local terms energy: -59.029476 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -12.825 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -9.056 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: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.285714 Total energy: -139.651032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.651032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.328977 (E_RNA) where: Base-Base interactions energy: -97.687 where: short stacking energy: -28.531 Base-Backbone interact. energy: -0.202 local terms energy: -46.694217 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -8.971 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -6.381 Dist. restrs. and SS energy: 4.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -136.324098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.324098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.939664 (E_RNA) where: Base-Base interactions energy: -85.988 where: short stacking energy: -35.236 Base-Backbone interact. energy: 0.069 local terms energy: -56.360250 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -8.420 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.339 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -231.041293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.041293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.152084 (E_RNA) where: Base-Base interactions energy: -144.820 where: short stacking energy: -61.989 Base-Backbone interact. energy: -0.576 local terms energy: -85.756528 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -17.078 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: 8 ===================================== Write number: 456 Temperature: 0.964286 Total energy: -235.225904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.225904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.419653 (E_RNA) where: Base-Base interactions energy: -156.436 where: short stacking energy: -69.722 Base-Backbone interact. energy: -0.500 local terms energy: -78.483157 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 456 Temperature: 1.028571 Total energy: -224.076123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.076123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.368085 (E_RNA) where: Base-Base interactions energy: -147.267 where: short stacking energy: -60.251 Base-Backbone interact. energy: -0.509 local terms energy: -76.591866 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -17.704 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: 7 ===================================== Write number: 456 Temperature: 1.092857 Total energy: -196.299752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.299752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.457671 (E_RNA) where: Base-Base interactions energy: -134.268 where: short stacking energy: -56.444 Base-Backbone interact. energy: -0.174 local terms energy: -62.015077 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -12.947 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -10.864 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: 3 ===================================== Write number: 456 Temperature: 1.157143 Total energy: -188.891350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.891350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.645666 (E_RNA) where: Base-Base interactions energy: -119.240 where: short stacking energy: -40.463 Base-Backbone interact. energy: -1.362 local terms energy: -70.043706 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 1.754 (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: 2 ===================================== Write number: 456 Temperature: 1.221429 Total energy: -184.755459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.755459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.208756 (E_RNA) where: Base-Base interactions energy: -121.723 where: short stacking energy: -51.904 Base-Backbone interact. energy: -1.132 local terms energy: -63.354475 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -9.441 tors. eta vs tors. theta energy: -10.295 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.285714 Total energy: -152.985227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.985227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.879396 (E_RNA) where: Base-Base interactions energy: -109.611 where: short stacking energy: -39.241 Base-Backbone interact. energy: 0.419 local terms energy: -45.687077 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -8.207 flat angles P-C4'-P energy: -8.935 tors. eta vs tors. theta energy: -6.256 Dist. restrs. and SS energy: 1.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -164.919715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.919715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.092202 (E_RNA) where: Base-Base interactions energy: -110.838 where: short stacking energy: -39.850 Base-Backbone interact. energy: -0.156 local terms energy: -55.097955 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.610 tors. eta vs tors. theta energy: -7.520 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -228.080836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.080836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.258866 (E_RNA) where: Base-Base interactions energy: -150.968 where: short stacking energy: -62.354 Base-Backbone interact. energy: 0.090 local terms energy: -77.380756 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -13.288 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -18.143 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.964286 Total energy: -228.140961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.140961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.713155 (E_RNA) where: Base-Base interactions energy: -153.623 where: short stacking energy: -68.395 Base-Backbone interact. energy: -0.462 local terms energy: -74.835249 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -15.013 flat angles C4'-P-C4' energy: -16.424 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.028571 Total energy: -213.009254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.009254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.290681 (E_RNA) where: Base-Base interactions energy: -145.532 where: short stacking energy: -60.979 Base-Backbone interact. energy: -0.340 local terms energy: -67.566414 where: bonds (distance) C4'-P energy: -7.317 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -17.935 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -13.944 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.092857 Total energy: -206.889328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.889328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.144320 (E_RNA) where: Base-Base interactions energy: -137.742 where: short stacking energy: -53.552 Base-Backbone interact. energy: -0.336 local terms energy: -69.067038 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -11.390 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -16.193 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.157143 Total energy: -187.629799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.629799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.042601 (E_RNA) where: Base-Base interactions energy: -122.691 where: short stacking energy: -47.561 Base-Backbone interact. energy: -0.950 local terms energy: -65.401375 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -9.272 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: 6 ===================================== Write number: 457 Temperature: 1.221429 Total energy: -163.537747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.537747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.748080 (E_RNA) where: Base-Base interactions energy: -109.991 where: short stacking energy: -45.112 Base-Backbone interact. energy: -0.154 local terms energy: -57.508137 where: bonds (distance) C4'-P energy: -6.747 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 457 Temperature: 1.285714 Total energy: -180.272944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.272944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.726931 (E_RNA) where: Base-Base interactions energy: -121.396 where: short stacking energy: -50.473 Base-Backbone interact. energy: -1.131 local terms energy: -59.200214 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -12.539 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 1.454 (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: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -121.954924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.954924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.306190 (E_RNA) where: Base-Base interactions energy: -77.726 where: short stacking energy: -27.871 Base-Backbone interact. energy: 0.629 local terms energy: -54.208692 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -10.073 flat angles P-C4'-P energy: -6.073 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 9.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -232.088984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.088984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.401425 (E_RNA) where: Base-Base interactions energy: -151.030 where: short stacking energy: -62.292 Base-Backbone interact. energy: -0.436 local terms energy: -80.934719 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -19.565 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -14.165 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: 4 ===================================== Write number: 458 Temperature: 0.964286 Total energy: -226.731848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.731848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.963986 (E_RNA) where: Base-Base interactions energy: -143.335 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.389 local terms energy: -83.240296 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -11.165 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.028571 Total energy: -215.855539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.855539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.934674 (E_RNA) where: Base-Base interactions energy: -142.596 where: short stacking energy: -58.482 Base-Backbone interact. energy: -0.314 local terms energy: -73.024446 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -12.490 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -19.482 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.092857 Total energy: -194.787910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.787910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.017524 (E_RNA) where: Base-Base interactions energy: -136.000 where: short stacking energy: -56.554 Base-Backbone interact. energy: -0.249 local terms energy: -58.768452 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -5.795 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.157143 Total energy: -194.429347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.429347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.727032 (E_RNA) where: Base-Base interactions energy: -122.018 where: short stacking energy: -46.075 Base-Backbone interact. energy: -0.863 local terms energy: -71.846283 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -12.530 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 458 Temperature: 1.221429 Total energy: -153.414584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.414584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.290564 (E_RNA) where: Base-Base interactions energy: -100.321 where: short stacking energy: -40.719 Base-Backbone interact. energy: -0.605 local terms energy: -58.365388 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 5.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.285714 Total energy: -169.872446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.872446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.045714 (E_RNA) where: Base-Base interactions energy: -114.028 where: short stacking energy: -44.083 Base-Backbone interact. energy: -0.312 local terms energy: -60.705145 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 5.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -155.678001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.678001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.510829 (E_RNA) where: Base-Base interactions energy: -98.678 where: short stacking energy: -38.314 Base-Backbone interact. energy: -0.583 local terms energy: -59.250150 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -9.973 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: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -234.823645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.823645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.074301 (E_RNA) where: Base-Base interactions energy: -151.747 where: short stacking energy: -64.798 Base-Backbone interact. energy: -0.449 local terms energy: -83.590124 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.751 flat angles P-C4'-P energy: -8.586 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 459 Temperature: 0.964286 Total energy: -218.640973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.640973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.291993 (E_RNA) where: Base-Base interactions energy: -146.981 where: short stacking energy: -65.487 Base-Backbone interact. energy: -0.570 local terms energy: -71.740680 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -13.197 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.028571 Total energy: -210.278368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.278368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.395601 (E_RNA) where: Base-Base interactions energy: -135.989 where: short stacking energy: -52.006 Base-Backbone interact. energy: -0.480 local terms energy: -75.167087 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.092857 Total energy: -196.008715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.008715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.396188 (E_RNA) where: Base-Base interactions energy: -123.190 where: short stacking energy: -50.450 Base-Backbone interact. energy: -0.510 local terms energy: -74.696673 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -13.354 Dist. restrs. and SS energy: 2.387 (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: 7 ===================================== Write number: 459 Temperature: 1.157143 Total energy: -191.287425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.287425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.459329 (E_RNA) where: Base-Base interactions energy: -134.435 where: short stacking energy: -54.125 Base-Backbone interact. energy: -0.208 local terms energy: -56.816156 where: bonds (distance) C4'-P energy: -8.460 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -10.571 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.221429 Total energy: -183.750837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.750837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.975802 (E_RNA) where: Base-Base interactions energy: -118.291 where: short stacking energy: -47.871 Base-Backbone interact. energy: -0.494 local terms energy: -67.302909 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -6.722 tors. eta vs tors. theta energy: -13.671 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.285714 Total energy: -155.889568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.889568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.494538 (E_RNA) where: Base-Base interactions energy: -93.715 where: short stacking energy: -38.095 Base-Backbone interact. energy: -0.420 local terms energy: -64.358936 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -8.614 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -10.415 Dist. restrs. and SS energy: 2.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -165.456257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.456257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.163524 (E_RNA) where: Base-Base interactions energy: -110.662 where: short stacking energy: -42.540 Base-Backbone interact. energy: 0.687 local terms energy: -57.188356 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -10.606 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -5.828 tors. eta vs tors. theta energy: -10.193 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: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -222.320170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.320170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.376034 (E_RNA) where: Base-Base interactions energy: -149.993 where: short stacking energy: -65.070 Base-Backbone interact. energy: -0.564 local terms energy: -71.819195 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.964286 Total energy: -220.710503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.710503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.056052 (E_RNA) where: Base-Base interactions energy: -148.800 where: short stacking energy: -63.977 Base-Backbone interact. energy: -0.117 local terms energy: -72.419208 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -8.253 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -17.388 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.028571 Total energy: -207.592624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.592624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.619069 (E_RNA) where: Base-Base interactions energy: -131.875 where: short stacking energy: -49.881 Base-Backbone interact. energy: 3.179 local terms energy: -78.922701 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -15.247 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.092857 Total energy: -211.765551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.765551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.847210 (E_RNA) where: Base-Base interactions energy: -144.939 where: short stacking energy: -58.825 Base-Backbone interact. energy: -0.270 local terms energy: -66.638161 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -9.770 tors. eta vs tors. theta energy: -15.973 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.157143 Total energy: -186.799133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.799133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.866903 (E_RNA) where: Base-Base interactions energy: -126.776 where: short stacking energy: -45.908 Base-Backbone interact. energy: -0.397 local terms energy: -59.694469 where: bonds (distance) C4'-P energy: -10.765 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.221429 Total energy: -167.757900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.757900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.237607 (E_RNA) where: Base-Base interactions energy: -112.447 where: short stacking energy: -47.853 Base-Backbone interact. energy: -0.947 local terms energy: -60.068602 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -11.581 flat angles P-C4'-P energy: -10.474 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.285714 Total energy: -176.147208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.666211 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -42.001 Base-Backbone interact. energy: -0.402 local terms energy: -67.847516 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -9.039 tors. eta vs tors. theta energy: -12.059 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: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -137.245197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.245197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.855847 (E_RNA) where: Base-Base interactions energy: -96.696 where: short stacking energy: -33.327 Base-Backbone interact. energy: -0.421 local terms energy: -43.738900 where: bonds (distance) C4'-P energy: -9.392 bonds (distance) P-C4' energy: -9.183 flat angles C4'-P-C4' energy: -11.645 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -3.868 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -217.524323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.524323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.584494 (E_RNA) where: Base-Base interactions energy: -141.455 where: short stacking energy: -55.559 Base-Backbone interact. energy: -0.278 local terms energy: -75.851391 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -10.855 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.964286 Total energy: -213.007388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.007388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.216244 (E_RNA) where: Base-Base interactions energy: -134.684 where: short stacking energy: -54.045 Base-Backbone interact. energy: 0.540 local terms energy: -79.126398 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 461 Temperature: 1.028571 Total energy: -226.714438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.714438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.377943 (E_RNA) where: Base-Base interactions energy: -148.709 where: short stacking energy: -55.509 Base-Backbone interact. energy: -0.669 local terms energy: -77.999960 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -8.802 tors. eta vs tors. theta energy: -15.751 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: 7 ===================================== Write number: 461 Temperature: 1.092857 Total energy: -193.596695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.596695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.621464 (E_RNA) where: Base-Base interactions energy: -127.004 where: short stacking energy: -47.989 Base-Backbone interact. energy: 1.407 local terms energy: -68.024594 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -10.695 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -7.366 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.157143 Total energy: -203.101599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.101599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.451271 (E_RNA) where: Base-Base interactions energy: -137.065 where: short stacking energy: -52.019 Base-Backbone interact. energy: -0.437 local terms energy: -65.948600 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -11.280 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -14.192 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: 2 ===================================== Write number: 461 Temperature: 1.221429 Total energy: -165.784547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.784547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.962930 (E_RNA) where: Base-Base interactions energy: -103.047 where: short stacking energy: -36.065 Base-Backbone interact. energy: -0.886 local terms energy: -63.029883 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.285714 Total energy: -152.842640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.842640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.079165 (E_RNA) where: Base-Base interactions energy: -95.767 where: short stacking energy: -38.386 Base-Backbone interact. energy: -1.783 local terms energy: -64.406818 where: bonds (distance) C4'-P energy: -13.161 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -10.925 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -10.788 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.877 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -133.715952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.715952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.034188 (E_RNA) where: Base-Base interactions energy: -83.311 where: short stacking energy: -32.868 Base-Backbone interact. energy: -0.438 local terms energy: -59.284969 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -14.972 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -7.927 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 9.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -211.219631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.219631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.220944 (E_RNA) where: Base-Base interactions energy: -136.360 where: short stacking energy: -56.189 Base-Backbone interact. energy: -0.445 local terms energy: -77.416356 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -12.331 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.964286 Total energy: -198.778491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.778491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.867153 (E_RNA) where: Base-Base interactions energy: -127.941 where: short stacking energy: -46.661 Base-Backbone interact. energy: -0.482 local terms energy: -70.443597 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -7.955 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.028571 Total energy: -209.911545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.911545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.977868 (E_RNA) where: Base-Base interactions energy: -138.566 where: short stacking energy: -53.683 Base-Backbone interact. energy: -0.567 local terms energy: -71.844611 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.092857 Total energy: -195.006525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.006525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.053803 (E_RNA) where: Base-Base interactions energy: -126.577 where: short stacking energy: -43.926 Base-Backbone interact. energy: -0.371 local terms energy: -69.049611 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -9.153 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 462 Temperature: 1.157143 Total energy: -212.846210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.846210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.271149 (E_RNA) where: Base-Base interactions energy: -143.847 where: short stacking energy: -57.362 Base-Backbone interact. energy: 1.286 local terms energy: -70.710373 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -11.676 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -8.150 tors. eta vs tors. theta energy: -15.239 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 462 Temperature: 1.221429 Total energy: -174.113588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.113588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.902788 (E_RNA) where: Base-Base interactions energy: -111.314 where: short stacking energy: -40.728 Base-Backbone interact. energy: -0.627 local terms energy: -62.961951 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -7.555 tors. eta vs tors. theta energy: -14.168 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.285714 Total energy: -141.018859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.018859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.900462 (E_RNA) where: Base-Base interactions energy: -82.767 where: short stacking energy: -43.014 Base-Backbone interact. energy: -0.546 local terms energy: -62.587361 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 4.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -135.140256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.140256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.477966 (E_RNA) where: Base-Base interactions energy: -85.877 where: short stacking energy: -34.951 Base-Backbone interact. energy: 1.561 local terms energy: -55.619559 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 3.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -221.532008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.532008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.815016 (E_RNA) where: Base-Base interactions energy: -148.829 where: short stacking energy: -63.980 Base-Backbone interact. energy: -0.243 local terms energy: -73.789851 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -13.395 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.964286 Total energy: -198.624998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.624998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.763124 (E_RNA) where: Base-Base interactions energy: -128.564 where: short stacking energy: -50.485 Base-Backbone interact. energy: -0.405 local terms energy: -69.793827 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -10.698 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.028571 Total energy: -194.482636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.482636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.870684 (E_RNA) where: Base-Base interactions energy: -124.272 where: short stacking energy: -45.712 Base-Backbone interact. energy: -0.301 local terms energy: -70.297540 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -16.216 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -12.063 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: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.092857 Total energy: -215.613419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.613419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.829435 (E_RNA) where: Base-Base interactions energy: -145.973 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.316 local terms energy: -69.540160 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -12.895 flat angles P-C4'-P energy: -4.362 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 463 Temperature: 1.157143 Total energy: -197.889072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.889072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.341701 (E_RNA) where: Base-Base interactions energy: -125.949 where: short stacking energy: -51.322 Base-Backbone interact. energy: -0.207 local terms energy: -72.185602 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -14.916 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -11.030 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.221429 Total energy: -136.562605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.562605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.198189 (E_RNA) where: Base-Base interactions energy: -85.382 where: short stacking energy: -30.423 Base-Backbone interact. energy: -0.396 local terms energy: -56.420272 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -12.964 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 5.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 463 Temperature: 1.285714 Total energy: -133.916437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.916437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.241524 (E_RNA) where: Base-Base interactions energy: -79.528 where: short stacking energy: -29.237 Base-Backbone interact. energy: -0.081 local terms energy: -56.633185 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -13.612 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -9.917 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -110.807019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.807019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.135787 (E_RNA) where: Base-Base interactions energy: -65.650 where: short stacking energy: -21.269 Base-Backbone interact. energy: -0.190 local terms energy: -62.121686 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 13.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.826 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -220.245527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.245527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.381638 (E_RNA) where: Base-Base interactions energy: -141.842 where: short stacking energy: -55.312 Base-Backbone interact. energy: -0.250 local terms energy: -80.068570 where: bonds (distance) C4'-P energy: -17.385 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.779 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.964286 Total energy: -198.662882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.662882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.007737 (E_RNA) where: Base-Base interactions energy: -132.556 where: short stacking energy: -48.849 Base-Backbone interact. energy: -0.252 local terms energy: -66.199862 where: bonds (distance) C4'-P energy: -12.487 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -13.100 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -8.697 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: 1 ===================================== Write number: 464 Temperature: 1.028571 Total energy: -214.055667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.055667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.647500 (E_RNA) where: Base-Base interactions energy: -140.679 where: short stacking energy: -57.286 Base-Backbone interact. energy: -0.467 local terms energy: -73.500699 where: bonds (distance) C4'-P energy: -14.370 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.092857 Total energy: -208.621850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.621850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.404823 (E_RNA) where: Base-Base interactions energy: -135.931 where: short stacking energy: -49.677 Base-Backbone interact. energy: 0.069 local terms energy: -73.542445 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -9.060 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: 5, replica: 7 ===================================== Write number: 464 Temperature: 1.157143 Total energy: -213.921590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.921590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.948974 (E_RNA) where: Base-Base interactions energy: -138.426 where: short stacking energy: -57.568 Base-Backbone interact. energy: -0.306 local terms energy: -75.217622 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -13.367 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.221429 Total energy: -149.200409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.200409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.315731 (E_RNA) where: Base-Base interactions energy: -97.864 where: short stacking energy: -37.038 Base-Backbone interact. energy: -0.001 local terms energy: -56.450884 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -3.390 Dist. restrs. and SS energy: 5.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.285714 Total energy: -126.488643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.488643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.182932 (E_RNA) where: Base-Base interactions energy: -84.539 where: short stacking energy: -35.985 Base-Backbone interact. energy: -0.106 local terms energy: -49.997275 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -5.679 flat angles P-C4'-P energy: -3.852 tors. eta vs tors. theta energy: -9.434 Dist. restrs. and SS energy: 6.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -130.986285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.986285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.694584 (E_RNA) where: Base-Base interactions energy: -74.348 where: short stacking energy: -28.134 Base-Backbone interact. energy: -0.845 local terms energy: -59.501295 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -11.985 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -7.993 Dist. restrs. and SS energy: 3.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -223.861456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.861456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.008576 (E_RNA) where: Base-Base interactions energy: -140.073 where: short stacking energy: -62.460 Base-Backbone interact. energy: -0.245 local terms energy: -83.689924 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 465 Temperature: 0.964286 Total energy: -229.104224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.104224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.199402 (E_RNA) where: Base-Base interactions energy: -148.582 where: short stacking energy: -59.848 Base-Backbone interact. energy: -0.327 local terms energy: -80.290783 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -14.132 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -16.593 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.028571 Total energy: -197.196960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.196960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.617254 (E_RNA) where: Base-Base interactions energy: -125.536 where: short stacking energy: -44.406 Base-Backbone interact. energy: -0.841 local terms energy: -71.240124 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -12.462 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: 7 ===================================== Write number: 465 Temperature: 1.092857 Total energy: -198.953276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.953276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.037367 (E_RNA) where: Base-Base interactions energy: -136.759 where: short stacking energy: -61.945 Base-Backbone interact. energy: -0.177 local terms energy: -62.101524 where: bonds (distance) C4'-P energy: -14.430 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -5.814 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.157143 Total energy: -204.558758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.558758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.432138 (E_RNA) where: Base-Base interactions energy: -136.822 where: short stacking energy: -56.410 Base-Backbone interact. energy: -0.509 local terms energy: -68.101125 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -14.427 flat angles P-C4'-P energy: -9.687 tors. eta vs tors. theta energy: -12.628 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.221429 Total energy: -147.089295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.089295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.389766 (E_RNA) where: Base-Base interactions energy: -93.285 where: short stacking energy: -36.331 Base-Backbone interact. energy: -0.744 local terms energy: -61.234455 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 465 Temperature: 1.285714 Total energy: -158.979052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.979052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.560591 (E_RNA) where: Base-Base interactions energy: -104.622 where: short stacking energy: -42.860 Base-Backbone interact. energy: -0.300 local terms energy: -59.637805 where: bonds (distance) C4'-P energy: -12.686 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -8.785 tors. eta vs tors. theta energy: -7.729 Dist. restrs. and SS energy: 5.582 (S_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: 465 Temperature: 1.350000 Total energy: -125.097495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.097495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.505633 (E_RNA) where: Base-Base interactions energy: -82.527 where: short stacking energy: -25.419 Base-Backbone interact. energy: -0.156 local terms energy: -47.570752 where: bonds (distance) C4'-P energy: -8.308 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -14.158 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -4.626 Dist. restrs. and SS energy: 3.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -224.955271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.955271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.183622 (E_RNA) where: Base-Base interactions energy: -146.410 where: short stacking energy: -54.654 Base-Backbone interact. energy: -0.222 local terms energy: -78.552172 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.964286 Total energy: -216.754685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.754685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.036060 (E_RNA) where: Base-Base interactions energy: -141.242 where: short stacking energy: -56.481 Base-Backbone interact. energy: -0.756 local terms energy: -75.037250 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -15.818 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.028571 Total energy: -208.509610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.509610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.613621 (E_RNA) where: Base-Base interactions energy: -134.564 where: short stacking energy: -50.118 Base-Backbone interact. energy: -0.940 local terms energy: -73.109455 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -19.174 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -9.439 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 466 Temperature: 1.092857 Total energy: -195.360087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.360087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.668422 (E_RNA) where: Base-Base interactions energy: -134.750 where: short stacking energy: -54.412 Base-Backbone interact. energy: 3.657 local terms energy: -64.575150 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -16.690 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -10.607 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: 4 ===================================== Write number: 466 Temperature: 1.157143 Total energy: -190.081893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.081893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.452307 (E_RNA) where: Base-Base interactions energy: -129.926 where: short stacking energy: -40.872 Base-Backbone interact. energy: -0.294 local terms energy: -60.232517 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -13.180 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -9.723 tors. eta vs tors. theta energy: -12.949 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: 466 Temperature: 1.221429 Total energy: -147.264459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.264459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.106758 (E_RNA) where: Base-Base interactions energy: -97.145 where: short stacking energy: -39.903 Base-Backbone interact. energy: -0.141 local terms energy: -60.354993 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -11.839 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -12.622 Dist. restrs. and SS energy: 6.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.534 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.285714 Total energy: -150.866231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.866231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.676567 (E_RNA) where: Base-Base interactions energy: -100.667 where: short stacking energy: -40.743 Base-Backbone interact. energy: -0.422 local terms energy: -55.586717 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -11.923 flat angles C4'-P-C4' energy: -13.864 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -9.373 Dist. restrs. and SS energy: 5.810 (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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -103.993110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.993110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.202437 (E_RNA) where: Base-Base interactions energy: -68.129 where: short stacking energy: -28.707 Base-Backbone interact. energy: -1.152 local terms energy: -44.587493 where: bonds (distance) C4'-P energy: -9.380 bonds (distance) P-C4' energy: -12.324 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 9.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -231.428959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.428959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.796299 (E_RNA) where: Base-Base interactions energy: -150.713 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.603 local terms energy: -80.802464 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -11.179 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.964286 Total energy: -214.243366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.243366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.274416 (E_RNA) where: Base-Base interactions energy: -153.074 where: short stacking energy: -68.625 Base-Backbone interact. energy: -0.504 local terms energy: -61.696051 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.028571 Total energy: -199.948141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.948141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.737202 (E_RNA) where: Base-Base interactions energy: -136.209 where: short stacking energy: -50.697 Base-Backbone interact. energy: -0.642 local terms energy: -63.886268 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: -14.527 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: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.092857 Total energy: -185.857659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.857659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.483223 (E_RNA) where: Base-Base interactions energy: -126.063 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.351 local terms energy: -60.068996 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -5.668 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.157143 Total energy: -186.019672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.019672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.111834 (E_RNA) where: Base-Base interactions energy: -129.643 where: short stacking energy: -49.801 Base-Backbone interact. energy: -0.834 local terms energy: -55.634929 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -9.969 flat angles C4'-P-C4' energy: -13.080 flat angles P-C4'-P energy: -5.525 tors. eta vs tors. theta energy: -10.191 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.221429 Total energy: -155.721282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.721282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.369186 (E_RNA) where: Base-Base interactions energy: -105.253 where: short stacking energy: -34.885 Base-Backbone interact. energy: -0.791 local terms energy: -53.324787 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -16.631 flat angles C4'-P-C4' energy: -5.506 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 3.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.285714 Total energy: -140.751433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.751433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.778199 (E_RNA) where: Base-Base interactions energy: -95.052 where: short stacking energy: -34.943 Base-Backbone interact. energy: -0.534 local terms energy: -52.210219 where: bonds (distance) C4'-P energy: -12.260 bonds (distance) P-C4' energy: -5.730 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -10.197 Dist. restrs. and SS energy: 7.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -77.100180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.100180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.112004 (E_RNA) where: Base-Base interactions energy: -42.174 where: short stacking energy: -10.811 Base-Backbone interact. energy: -0.514 local terms energy: -44.277162 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -8.785 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: 0.717 Dist. restrs. and SS energy: 9.012 (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: 1 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -226.181125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.181125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.295833 (E_RNA) where: Base-Base interactions energy: -152.176 where: short stacking energy: -66.148 Base-Backbone interact. energy: 0.814 local terms energy: -75.046999 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -14.786 Dist. restrs. and SS energy: 0.115 (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: 8 ===================================== Write number: 468 Temperature: 0.964286 Total energy: -223.030588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.030588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.928765 (E_RNA) where: Base-Base interactions energy: -149.138 where: short stacking energy: -61.119 Base-Backbone interact. energy: -0.622 local terms energy: -74.168621 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -14.406 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 468 Temperature: 1.028571 Total energy: -208.888035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.888035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.026671 (E_RNA) where: Base-Base interactions energy: -129.961 where: short stacking energy: -48.909 Base-Backbone interact. energy: -0.545 local terms energy: -78.520147 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -12.127 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.092857 Total energy: -192.354554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.354554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.188993 (E_RNA) where: Base-Base interactions energy: -119.860 where: short stacking energy: -48.656 Base-Backbone interact. energy: -0.864 local terms energy: -72.464768 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.417 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -12.440 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 468 Temperature: 1.157143 Total energy: -186.805438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.805438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.076295 (E_RNA) where: Base-Base interactions energy: -125.626 where: short stacking energy: -54.584 Base-Backbone interact. energy: 0.409 local terms energy: -61.859874 where: bonds (distance) C4'-P energy: -10.829 bonds (distance) P-C4' energy: -18.323 flat angles C4'-P-C4' energy: -13.790 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -11.921 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.221429 Total energy: -162.644476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.644476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.565576 (E_RNA) where: Base-Base interactions energy: -107.638 where: short stacking energy: -35.664 Base-Backbone interact. energy: -0.192 local terms energy: -60.735011 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -10.750 Dist. restrs. and SS energy: 5.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.285714 Total energy: -135.777761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.777761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.561195 (E_RNA) where: Base-Base interactions energy: -79.564 where: short stacking energy: -40.057 Base-Backbone interact. energy: -0.541 local terms energy: -62.543860 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.460 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -12.187 Dist. restrs. and SS energy: 5.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -85.103048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.103048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.809322 (E_RNA) where: Base-Base interactions energy: -48.362 where: short stacking energy: -21.558 Base-Backbone interact. energy: -0.335 local terms energy: -47.861288 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: 5.291 Dist. restrs. and SS energy: 10.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -220.632138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.632138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.705375 (E_RNA) where: Base-Base interactions energy: -145.956 where: short stacking energy: -58.363 Base-Backbone interact. energy: -0.265 local terms energy: -74.483953 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -12.362 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 469 Temperature: 0.964286 Total energy: -226.733602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.733602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.319019 (E_RNA) where: Base-Base interactions energy: -152.989 where: short stacking energy: -64.531 Base-Backbone interact. energy: -0.539 local terms energy: -73.790800 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -16.673 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -17.109 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 469 Temperature: 1.028571 Total energy: -199.626406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.626406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.804751 (E_RNA) where: Base-Base interactions energy: -134.522 where: short stacking energy: -56.067 Base-Backbone interact. energy: 2.744 local terms energy: -68.026521 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -10.775 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.092857 Total energy: -199.832126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.832126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.163323 (E_RNA) where: Base-Base interactions energy: -131.370 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.193 local terms energy: -69.717387 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 469 Temperature: 1.157143 Total energy: -181.450709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.450709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.192053 (E_RNA) where: Base-Base interactions energy: -113.039 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.676 local terms energy: -69.476670 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -9.460 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 469 Temperature: 1.221429 Total energy: -156.328153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.328153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.119652 (E_RNA) where: Base-Base interactions energy: -99.158 where: short stacking energy: -45.992 Base-Backbone interact. energy: 1.368 local terms energy: -67.776356 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -13.882 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.446 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.285714 Total energy: -158.651332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.651332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.158485 (E_RNA) where: Base-Base interactions energy: -112.548 where: short stacking energy: -31.127 Base-Backbone interact. energy: -0.566 local terms energy: -50.044160 where: bonds (distance) C4'-P energy: -10.401 bonds (distance) P-C4' energy: -10.835 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -3.941 tors. eta vs tors. theta energy: -10.709 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: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -106.242397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.242397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.052091 (E_RNA) where: Base-Base interactions energy: -72.395 where: short stacking energy: -23.770 Base-Backbone interact. energy: -0.784 local terms energy: -39.217991 where: bonds (distance) C4'-P energy: -11.927 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -9.653 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -223.626453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.626453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.919814 (E_RNA) where: Base-Base interactions energy: -149.885 where: short stacking energy: -58.980 Base-Backbone interact. energy: -0.736 local terms energy: -73.299006 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -16.544 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -12.374 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 470 Temperature: 0.964286 Total energy: -233.373100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.373100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.692263 (E_RNA) where: Base-Base interactions energy: -153.953 where: short stacking energy: -68.989 Base-Backbone interact. energy: -0.417 local terms energy: -79.834153 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -16.753 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -14.877 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.028571 Total energy: -209.010478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.010478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.389525 (E_RNA) where: Base-Base interactions energy: -131.195 where: short stacking energy: -54.747 Base-Backbone interact. energy: -0.263 local terms energy: -78.037284 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -14.522 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.092857 Total energy: -208.579495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.579495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.770343 (E_RNA) where: Base-Base interactions energy: -142.127 where: short stacking energy: -55.567 Base-Backbone interact. energy: -0.618 local terms energy: -66.025332 where: bonds (distance) C4'-P energy: -11.844 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -10.060 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.157143 Total energy: -177.505499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.505499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.353049 (E_RNA) where: Base-Base interactions energy: -117.460 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.198 local terms energy: -64.058170 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -13.453 flat angles C4'-P-C4' energy: -16.193 flat angles P-C4'-P energy: -8.635 tors. eta vs tors. theta energy: -10.866 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.221429 Total energy: -170.408215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.408215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.538636 (E_RNA) where: Base-Base interactions energy: -119.076 where: short stacking energy: -41.376 Base-Backbone interact. energy: -1.531 local terms energy: -50.931806 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -11.079 flat angles C4'-P-C4' energy: -12.640 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -7.658 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: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.285714 Total energy: -119.794694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.794694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.158545 (E_RNA) where: Base-Base interactions energy: -83.920 where: short stacking energy: -23.905 Base-Backbone interact. energy: -0.772 local terms energy: -47.165519 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -4.903 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 5.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.699 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -140.682648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.682648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.227387 (E_RNA) where: Base-Base interactions energy: -93.800 where: short stacking energy: -38.796 Base-Backbone interact. energy: 2.200 local terms energy: -51.627354 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -8.577 flat angles C4'-P-C4' energy: -9.839 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -12.547 Dist. restrs. and SS energy: 2.545 (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: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -235.879603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.879603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.375890 (E_RNA) where: Base-Base interactions energy: -150.924 where: short stacking energy: -66.049 Base-Backbone interact. energy: -0.653 local terms energy: -84.798667 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: -16.596 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: 1 ===================================== Write number: 471 Temperature: 0.964286 Total energy: -220.660314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.660314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.777351 (E_RNA) where: Base-Base interactions energy: -141.611 where: short stacking energy: -55.910 Base-Backbone interact. energy: -0.447 local terms energy: -79.687531 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -16.114 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.028571 Total energy: -197.040254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.040254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.463271 (E_RNA) where: Base-Base interactions energy: -128.975 where: short stacking energy: -56.952 Base-Backbone interact. energy: -0.254 local terms energy: -69.234352 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -11.168 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.092857 Total energy: -202.406989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.406989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.783687 (E_RNA) where: Base-Base interactions energy: -135.220 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.081 local terms energy: -67.482419 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.157143 Total energy: -206.868758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.868758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.897579 (E_RNA) where: Base-Base interactions energy: -134.871 where: short stacking energy: -57.397 Base-Backbone interact. energy: -0.405 local terms energy: -72.621407 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -14.177 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 1.029 (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: 3 ===================================== Write number: 471 Temperature: 1.221429 Total energy: -184.173455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.173455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.901793 (E_RNA) where: Base-Base interactions energy: -125.777 where: short stacking energy: -49.902 Base-Backbone interact. energy: -1.226 local terms energy: -57.899375 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -10.498 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: -10.436 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 471 Temperature: 1.285714 Total energy: -121.653462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.653462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.247839 (E_RNA) where: Base-Base interactions energy: -91.328 where: short stacking energy: -27.033 Base-Backbone interact. energy: -0.442 local terms energy: -43.902389 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -4.614 flat angles P-C4'-P energy: -7.946 tors. eta vs tors. theta energy: -0.620 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -131.620517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.620517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.553060 (E_RNA) where: Base-Base interactions energy: -82.405 where: short stacking energy: -20.874 Base-Backbone interact. energy: -0.332 local terms energy: -50.816702 where: bonds (distance) C4'-P energy: -13.159 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -229.786539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.786539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.107973 (E_RNA) where: Base-Base interactions energy: -149.550 where: short stacking energy: -60.756 Base-Backbone interact. energy: -0.397 local terms energy: -82.359778 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -18.362 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.964286 Total energy: -232.500378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.500378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.039460 (E_RNA) where: Base-Base interactions energy: -149.444 where: short stacking energy: -63.586 Base-Backbone interact. energy: -0.681 local terms energy: -82.915086 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.028571 Total energy: -211.455700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.455700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.553327 (E_RNA) where: Base-Base interactions energy: -137.793 where: short stacking energy: -66.960 Base-Backbone interact. energy: -0.065 local terms energy: -76.694781 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -15.519 Dist. restrs. and SS energy: 3.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.092857 Total energy: -190.189332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.189332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.247012 (E_RNA) where: Base-Base interactions energy: -123.305 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.251 local terms energy: -67.691242 where: bonds (distance) C4'-P energy: -9.100 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -11.468 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: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.157143 Total energy: -207.370047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.370047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.673858 (E_RNA) where: Base-Base interactions energy: -140.451 where: short stacking energy: -55.484 Base-Backbone interact. energy: -0.437 local terms energy: -66.785931 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -9.834 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: 6, replica: 3 ===================================== Write number: 472 Temperature: 1.221429 Total energy: -195.551956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.551956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.868460 (E_RNA) where: Base-Base interactions energy: -126.233 where: short stacking energy: -49.167 Base-Backbone interact. energy: -0.650 local terms energy: -68.985113 where: bonds (distance) C4'-P energy: -12.927 bonds (distance) P-C4' energy: -17.268 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -8.321 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 472 Temperature: 1.285714 Total energy: -125.860705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.860705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.374022 (E_RNA) where: Base-Base interactions energy: -74.895 where: short stacking energy: -26.948 Base-Backbone interact. energy: -0.148 local terms energy: -56.720909 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -9.933 flat angles C4'-P-C4' energy: -11.917 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 4.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -125.717691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.717691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.231474 (E_RNA) where: Base-Base interactions energy: -81.371 where: short stacking energy: -13.071 Base-Backbone interact. energy: 0.941 local terms energy: -50.489657 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -10.395 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: 1.432 Dist. restrs. and SS energy: 4.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -229.365878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.365878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.437740 (E_RNA) where: Base-Base interactions energy: -147.658 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.529 local terms energy: -81.521176 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 473 Temperature: 0.964286 Total energy: -214.945143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.945143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.788561 (E_RNA) where: Base-Base interactions energy: -153.150 where: short stacking energy: -61.022 Base-Backbone interact. energy: -0.522 local terms energy: -62.117088 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -11.303 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -11.290 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.028571 Total energy: -202.330079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.330079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.066283 (E_RNA) where: Base-Base interactions energy: -129.781 where: short stacking energy: -57.396 Base-Backbone interact. energy: -0.425 local terms energy: -72.859890 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -7.054 tors. eta vs tors. theta energy: -15.861 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.092857 Total energy: -213.046211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.046211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.298802 (E_RNA) where: Base-Base interactions energy: -138.773 where: short stacking energy: -53.092 Base-Backbone interact. energy: 0.001 local terms energy: -74.526585 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -12.746 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.157143 Total energy: -194.231793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.231793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.095184 (E_RNA) where: Base-Base interactions energy: -126.940 where: short stacking energy: -49.361 Base-Backbone interact. energy: 2.018 local terms energy: -72.172623 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -9.566 Dist. restrs. and SS energy: 2.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.221429 Total energy: -196.570100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.570100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.019915 (E_RNA) where: Base-Base interactions energy: -129.287 where: short stacking energy: -47.345 Base-Backbone interact. energy: -0.361 local terms energy: -67.372421 where: bonds (distance) C4'-P energy: -8.892 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -9.920 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 473 Temperature: 1.285714 Total energy: -153.760247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.760247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.902978 (E_RNA) where: Base-Base interactions energy: -103.425 where: short stacking energy: -36.343 Base-Backbone interact. energy: -0.125 local terms energy: -54.572459 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -10.250 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -8.755 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -109.131902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.131902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.578722 (E_RNA) where: Base-Base interactions energy: -64.981 where: short stacking energy: -16.340 Base-Backbone interact. energy: -0.518 local terms energy: -52.222444 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -11.908 flat angles P-C4'-P energy: -6.988 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 7.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -223.557941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.557941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.702594 (E_RNA) where: Base-Base interactions energy: -142.714 where: short stacking energy: -59.652 Base-Backbone interact. energy: -0.978 local terms energy: -80.010584 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.964286 Total energy: -223.709085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.709085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.085741 (E_RNA) where: Base-Base interactions energy: -147.804 where: short stacking energy: -62.561 Base-Backbone interact. energy: -0.241 local terms energy: -76.040691 where: bonds (distance) C4'-P energy: -10.010 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -16.866 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.028571 Total energy: -214.458223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.458223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.825641 (E_RNA) where: Base-Base interactions energy: -138.733 where: short stacking energy: -58.520 Base-Backbone interact. energy: -0.549 local terms energy: -75.543137 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -10.725 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -19.615 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: 7 ===================================== Write number: 474 Temperature: 1.092857 Total energy: -203.343257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.343257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.962829 (E_RNA) where: Base-Base interactions energy: -132.165 where: short stacking energy: -52.158 Base-Backbone interact. energy: 0.003 local terms energy: -71.800711 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -11.938 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 474 Temperature: 1.157143 Total energy: -191.128973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.128973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.026745 (E_RNA) where: Base-Base interactions energy: -122.594 where: short stacking energy: -47.038 Base-Backbone interact. energy: -1.701 local terms energy: -67.732573 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -15.883 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -13.267 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 474 Temperature: 1.221429 Total energy: -198.261853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.261853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.578831 (E_RNA) where: Base-Base interactions energy: -137.225 where: short stacking energy: -54.620 Base-Backbone interact. energy: 0.260 local terms energy: -63.488331 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -8.748 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -8.376 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 474 Temperature: 1.285714 Total energy: -151.180149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.180149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.648743 (E_RNA) where: Base-Base interactions energy: -96.397 where: short stacking energy: -29.754 Base-Backbone interact. energy: -0.499 local terms energy: -56.047164 where: bonds (distance) C4'-P energy: -10.183 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -118.508768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.508768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.782367 (E_RNA) where: Base-Base interactions energy: -76.287 where: short stacking energy: -29.079 Base-Backbone interact. energy: -0.353 local terms energy: -50.326211 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -10.841 flat angles C4'-P-C4' energy: -9.447 flat angles P-C4'-P energy: -5.638 tors. eta vs tors. theta energy: -12.500 Dist. restrs. and SS energy: 8.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -226.161456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.161456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.623574 (E_RNA) where: Base-Base interactions energy: -146.097 where: short stacking energy: -60.316 Base-Backbone interact. energy: -0.874 local terms energy: -79.652805 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -16.237 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -12.843 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 475 Temperature: 0.964286 Total energy: -210.560188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.560188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.086375 (E_RNA) where: Base-Base interactions energy: -135.844 where: short stacking energy: -53.666 Base-Backbone interact. energy: -0.386 local terms energy: -74.856267 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 475 Temperature: 1.028571 Total energy: -222.583551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.583551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.951621 (E_RNA) where: Base-Base interactions energy: -147.452 where: short stacking energy: -59.931 Base-Backbone interact. energy: -0.438 local terms energy: -75.061445 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -15.732 flat angles C4'-P-C4' energy: -14.065 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.092857 Total energy: -200.776961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.776961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.065361 (E_RNA) where: Base-Base interactions energy: -127.431 where: short stacking energy: -43.150 Base-Backbone interact. energy: -0.295 local terms energy: -73.339239 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -12.694 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 475 Temperature: 1.157143 Total energy: -188.292911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.292911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.364903 (E_RNA) where: Base-Base interactions energy: -126.611 where: short stacking energy: -48.528 Base-Backbone interact. energy: 0.154 local terms energy: -62.908572 where: bonds (distance) C4'-P energy: -14.249 bonds (distance) P-C4' energy: -9.220 flat angles C4'-P-C4' energy: -13.651 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -13.781 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.221429 Total energy: -158.480043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.480043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.651115 (E_RNA) where: Base-Base interactions energy: -99.438 where: short stacking energy: -36.852 Base-Backbone interact. energy: 0.810 local terms energy: -63.023483 where: bonds (distance) C4'-P energy: -9.189 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 475 Temperature: 1.285714 Total energy: -199.658101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.266926 (E_RNA) where: Base-Base interactions energy: -138.355 where: short stacking energy: -50.712 Base-Backbone interact. energy: -0.056 local terms energy: -61.855517 where: bonds (distance) C4'-P energy: -10.465 bonds (distance) P-C4' energy: -13.989 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -14.189 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: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -152.761777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.761777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.395808 (E_RNA) where: Base-Base interactions energy: -98.092 where: short stacking energy: -43.307 Base-Backbone interact. energy: -0.247 local terms energy: -58.354304 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -11.280 flat angles P-C4'-P energy: -11.078 tors. eta vs tors. theta energy: -9.878 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -221.422805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.422805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.981003 (E_RNA) where: Base-Base interactions energy: -143.097 where: short stacking energy: -59.512 Base-Backbone interact. energy: -1.369 local terms energy: -77.514627 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 476 Temperature: 0.964286 Total energy: -226.848553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.848553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.051840 (E_RNA) where: Base-Base interactions energy: -148.421 where: short stacking energy: -65.502 Base-Backbone interact. energy: -0.315 local terms energy: -78.315672 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -17.034 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: 1 ===================================== Write number: 476 Temperature: 1.028571 Total energy: -226.178190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.178190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.552316 (E_RNA) where: Base-Base interactions energy: -151.921 where: short stacking energy: -66.271 Base-Backbone interact. energy: -0.307 local terms energy: -74.324334 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -14.620 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -17.640 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.092857 Total energy: -204.235543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.235543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.509357 (E_RNA) where: Base-Base interactions energy: -131.802 where: short stacking energy: -49.710 Base-Backbone interact. energy: -0.700 local terms energy: -72.007385 where: bonds (distance) C4'-P energy: -9.933 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -14.535 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 476 Temperature: 1.157143 Total energy: -169.620637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.620637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.675297 (E_RNA) where: Base-Base interactions energy: -113.342 where: short stacking energy: -41.365 Base-Backbone interact. energy: 0.953 local terms energy: -58.286341 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -9.668 flat angles C4'-P-C4' energy: -15.031 flat angles P-C4'-P energy: -9.537 tors. eta vs tors. theta energy: -10.774 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 476 Temperature: 1.221429 Total energy: -153.749291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.749291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.912008 (E_RNA) where: Base-Base interactions energy: -99.026 where: short stacking energy: -38.595 Base-Backbone interact. energy: -0.426 local terms energy: -59.007675 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -8.051 Dist. restrs. and SS energy: 3.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.285714 Total energy: -198.481441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.481441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.553767 (E_RNA) where: Base-Base interactions energy: -127.856 where: short stacking energy: -48.286 Base-Backbone interact. energy: -0.288 local terms energy: -70.409852 where: bonds (distance) C4'-P energy: -12.891 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -17.136 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -140.721783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.721783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.715220 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -41.650 Base-Backbone interact. energy: -0.339 local terms energy: -47.510379 where: bonds (distance) C4'-P energy: -12.775 bonds (distance) P-C4' energy: -10.475 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -2.947 tors. eta vs tors. theta energy: -8.531 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.660 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -227.736363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.736363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.810235 (E_RNA) where: Base-Base interactions energy: -145.495 where: short stacking energy: -60.246 Base-Backbone interact. energy: -0.561 local terms energy: -81.754269 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.964286 Total energy: -235.037353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.037353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.241258 (E_RNA) where: Base-Base interactions energy: -147.339 where: short stacking energy: -61.719 Base-Backbone interact. energy: -0.399 local terms energy: -87.503452 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -18.400 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.028571 Total energy: -207.703822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.703822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.135195 (E_RNA) where: Base-Base interactions energy: -134.643 where: short stacking energy: -51.157 Base-Backbone interact. energy: -0.408 local terms energy: -73.084172 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -11.170 tors. eta vs tors. theta energy: -11.250 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: 7 ===================================== Write number: 477 Temperature: 1.092857 Total energy: -202.824505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.824505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.625204 (E_RNA) where: Base-Base interactions energy: -138.636 where: short stacking energy: -55.468 Base-Backbone interact. energy: -0.233 local terms energy: -64.756971 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -15.806 flat angles C4'-P-C4' energy: -4.532 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 477 Temperature: 1.157143 Total energy: -182.606680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.606680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.381447 (E_RNA) where: Base-Base interactions energy: -112.908 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.611 local terms energy: -70.861858 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -10.268 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 477 Temperature: 1.221429 Total energy: -205.001632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.001632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.384238 (E_RNA) where: Base-Base interactions energy: -135.198 where: short stacking energy: -56.251 Base-Backbone interact. energy: 0.395 local terms energy: -71.358821 where: bonds (distance) C4'-P energy: -14.636 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -12.533 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 477 Temperature: 1.285714 Total energy: -148.652417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.652417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.930741 (E_RNA) where: Base-Base interactions energy: -97.784 where: short stacking energy: -37.956 Base-Backbone interact. energy: -0.678 local terms energy: -57.284689 where: bonds (distance) C4'-P energy: -13.374 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: 2.096 tors. eta vs tors. theta energy: -13.417 Dist. restrs. and SS energy: 5.278 (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: 477 Temperature: 1.350000 Total energy: -125.924942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.924942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.142569 (E_RNA) where: Base-Base interactions energy: -86.017 where: short stacking energy: -43.037 Base-Backbone interact. energy: -0.565 local terms energy: -51.560709 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 12.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -236.027676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.027676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.527023 (E_RNA) where: Base-Base interactions energy: -149.767 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.534 local terms energy: -86.265603 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 478 Temperature: 0.964286 Total energy: -222.833536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.833536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.973713 (E_RNA) where: Base-Base interactions energy: -144.134 where: short stacking energy: -52.893 Base-Backbone interact. energy: -0.753 local terms energy: -78.085959 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -16.731 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.028571 Total energy: -199.573480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.573480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.927262 (E_RNA) where: Base-Base interactions energy: -132.989 where: short stacking energy: -51.497 Base-Backbone interact. energy: -0.237 local terms energy: -66.701399 where: bonds (distance) C4'-P energy: -14.909 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -9.043 tors. eta vs tors. theta energy: -9.244 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: 4 ===================================== Write number: 478 Temperature: 1.092857 Total energy: -204.602847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.602847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.654634 (E_RNA) where: Base-Base interactions energy: -131.940 where: short stacking energy: -50.336 Base-Backbone interact. energy: -0.136 local terms energy: -72.906553 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -12.815 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -11.473 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 478 Temperature: 1.157143 Total energy: -181.250030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.250030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.701430 (E_RNA) where: Base-Base interactions energy: -129.370 where: short stacking energy: -46.070 Base-Backbone interact. energy: -2.663 local terms energy: -50.668588 where: bonds (distance) C4'-P energy: -9.395 bonds (distance) P-C4' energy: -9.230 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -5.178 tors. eta vs tors. theta energy: -12.000 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: 5 ===================================== Write number: 478 Temperature: 1.221429 Total energy: -201.870678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.870678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.962815 (E_RNA) where: Base-Base interactions energy: -134.232 where: short stacking energy: -58.792 Base-Backbone interact. energy: 0.292 local terms energy: -68.271854 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -13.965 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.285714 Total energy: -128.201912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.201912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.834342 (E_RNA) where: Base-Base interactions energy: -86.280 where: short stacking energy: -32.058 Base-Backbone interact. energy: -0.629 local terms energy: -49.925037 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -9.997 flat angles C4'-P-C4' energy: -8.186 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -7.598 Dist. restrs. and SS energy: 8.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -124.665323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.665323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.898459 (E_RNA) where: Base-Base interactions energy: -72.889 where: short stacking energy: -33.280 Base-Backbone interact. energy: -0.276 local terms energy: -58.575562 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -13.784 flat angles P-C4'-P energy: -3.567 tors. eta vs tors. theta energy: -11.504 Dist. restrs. and SS energy: 6.233 (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: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -239.966759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.966759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.966759 (E_RNA) where: Base-Base interactions energy: -154.387 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.570 local terms energy: -85.010198 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.964286 Total energy: -205.476710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.476710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.952178 (E_RNA) where: Base-Base interactions energy: -142.416 where: short stacking energy: -56.214 Base-Backbone interact. energy: 2.890 local terms energy: -66.980676 where: bonds (distance) C4'-P energy: -15.358 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -11.795 Dist. restrs. and SS energy: 0.475 (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: 8 ===================================== Write number: 479 Temperature: 1.028571 Total energy: -218.273762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.273762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.674129 (E_RNA) where: Base-Base interactions energy: -137.716 where: short stacking energy: -53.497 Base-Backbone interact. energy: -1.051 local terms energy: -79.917828 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -15.411 Dist. restrs. and SS energy: 0.400 (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: 479 Temperature: 1.092857 Total energy: -187.187862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.187862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.755146 (E_RNA) where: Base-Base interactions energy: -122.932 where: short stacking energy: -41.377 Base-Backbone interact. energy: 0.249 local terms energy: -65.280045 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -12.588 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -10.647 Dist. restrs. and SS energy: 0.567 (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: 3 ===================================== Write number: 479 Temperature: 1.157143 Total energy: -167.991490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.991490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.924736 (E_RNA) where: Base-Base interactions energy: -114.550 where: short stacking energy: -40.323 Base-Backbone interact. energy: -0.031 local terms energy: -54.343642 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -4.579 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -8.270 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.221429 Total energy: -195.509208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.509208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.953071 (E_RNA) where: Base-Base interactions energy: -133.796 where: short stacking energy: -48.470 Base-Backbone interact. energy: -0.399 local terms energy: -63.113551 where: bonds (distance) C4'-P energy: -6.922 bonds (distance) P-C4' energy: -10.976 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.285714 Total energy: -145.236033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.236033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.708518 (E_RNA) where: Base-Base interactions energy: -99.555 where: short stacking energy: -42.028 Base-Backbone interact. energy: -0.304 local terms energy: -51.151782 where: bonds (distance) C4'-P energy: -7.414 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: -9.845 Dist. restrs. and SS energy: 5.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -134.879491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.879491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.507063 (E_RNA) where: Base-Base interactions energy: -85.321 where: short stacking energy: -30.232 Base-Backbone interact. energy: 2.294 local terms energy: -55.855788 where: bonds (distance) C4'-P energy: -14.131 bonds (distance) P-C4' energy: -16.842 flat angles C4'-P-C4' energy: -5.184 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 3.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -221.110270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.110270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.156981 (E_RNA) where: Base-Base interactions energy: -139.587 where: short stacking energy: -53.348 Base-Backbone interact. energy: -0.397 local terms energy: -81.304591 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.964286 Total energy: -227.169925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.169925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.212229 (E_RNA) where: Base-Base interactions energy: -145.928 where: short stacking energy: -58.218 Base-Backbone interact. energy: -0.501 local terms energy: -80.783267 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -17.311 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: 480 Temperature: 1.028571 Total energy: -219.517071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.517071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.982840 (E_RNA) where: Base-Base interactions energy: -139.559 where: short stacking energy: -55.090 Base-Backbone interact. energy: -1.423 local terms energy: -79.001241 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -15.652 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -16.179 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.092857 Total energy: -202.814081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.814081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.474021 (E_RNA) where: Base-Base interactions energy: -136.731 where: short stacking energy: -58.168 Base-Backbone interact. energy: -0.224 local terms energy: -66.519640 where: bonds (distance) C4'-P energy: -11.208 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -12.399 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: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.157143 Total energy: -195.623498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.623498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.923106 (E_RNA) where: Base-Base interactions energy: -125.188 where: short stacking energy: -52.643 Base-Backbone interact. energy: 0.341 local terms energy: -71.171727 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -13.732 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.221429 Total energy: -176.255727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.255727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.745199 (E_RNA) where: Base-Base interactions energy: -117.961 where: short stacking energy: -35.323 Base-Backbone interact. energy: -1.233 local terms energy: -57.551276 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -10.643 flat angles C4'-P-C4' energy: -8.798 flat angles P-C4'-P energy: -6.642 tors. eta vs tors. theta energy: -14.681 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.285714 Total energy: -171.210112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.210112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.292825 (E_RNA) where: Base-Base interactions energy: -122.414 where: short stacking energy: -47.136 Base-Backbone interact. energy: 0.427 local terms energy: -54.436169 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -12.629 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -6.822 Dist. restrs. and SS energy: 4.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -131.782498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.782498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.832028 (E_RNA) where: Base-Base interactions energy: -89.334 where: short stacking energy: -32.143 Base-Backbone interact. energy: 0.239 local terms energy: -46.919300 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -9.079 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -0.612 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 4.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -222.018612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.018612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.070326 (E_RNA) where: Base-Base interactions energy: -143.843 where: short stacking energy: -60.925 Base-Backbone interact. energy: -1.248 local terms energy: -77.023882 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -15.124 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 481 Temperature: 0.964286 Total energy: -221.910005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.910005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.619402 (E_RNA) where: Base-Base interactions energy: -147.859 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.939 local terms energy: -73.820644 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -15.043 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 481 Temperature: 1.028571 Total energy: -218.670109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.670109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.039258 (E_RNA) where: Base-Base interactions energy: -140.218 where: short stacking energy: -61.143 Base-Backbone interact. energy: -0.766 local terms energy: -78.054572 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -14.993 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -19.340 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.092857 Total energy: -205.549491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.549491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.569156 (E_RNA) where: Base-Base interactions energy: -136.753 where: short stacking energy: -52.647 Base-Backbone interact. energy: -0.102 local terms energy: -68.757660 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -12.474 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.157143 Total energy: -206.662257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.662257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.894502 (E_RNA) where: Base-Base interactions energy: -129.266 where: short stacking energy: -44.745 Base-Backbone interact. energy: -0.149 local terms energy: -77.479183 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -12.732 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.221429 Total energy: -160.940780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.940780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.043226 (E_RNA) where: Base-Base interactions energy: -117.107 where: short stacking energy: -44.208 Base-Backbone interact. energy: -0.342 local terms energy: -50.508047 where: bonds (distance) C4'-P energy: -6.133 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -13.336 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -8.060 Dist. restrs. and SS energy: 5.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.285714 Total energy: -177.038116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.038116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.351663 (E_RNA) where: Base-Base interactions energy: -124.383 where: short stacking energy: -46.804 Base-Backbone interact. energy: -0.601 local terms energy: -53.504185 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -16.668 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -119.948441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.948441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.950642 (E_RNA) where: Base-Base interactions energy: -67.703 where: short stacking energy: -22.096 Base-Backbone interact. energy: -0.164 local terms energy: -57.350870 where: bonds (distance) C4'-P energy: -12.570 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 5.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -231.507886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.507886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.191067 (E_RNA) where: Base-Base interactions energy: -156.705 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.610 local terms energy: -74.876446 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -12.005 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -16.511 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: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.964286 Total energy: -223.562047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.562047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.777748 (E_RNA) where: Base-Base interactions energy: -147.213 where: short stacking energy: -59.251 Base-Backbone interact. energy: -0.444 local terms energy: -76.120933 where: bonds (distance) C4'-P energy: -14.863 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -15.476 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.028571 Total energy: -215.630332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.630332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.960116 (E_RNA) where: Base-Base interactions energy: -146.315 where: short stacking energy: -55.349 Base-Backbone interact. energy: -0.169 local terms energy: -69.475772 where: bonds (distance) C4'-P energy: -15.138 bonds (distance) P-C4' energy: -11.677 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -11.843 tors. eta vs tors. theta energy: -15.892 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.092857 Total energy: -223.900449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.900449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.552372 (E_RNA) where: Base-Base interactions energy: -150.950 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.201 local terms energy: -73.401303 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -10.190 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.157143 Total energy: -182.868759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.868759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.452943 (E_RNA) where: Base-Base interactions energy: -120.612 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.740 local terms energy: -62.244168 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -9.616 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.221429 Total energy: -197.900029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.900029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.704244 (E_RNA) where: Base-Base interactions energy: -127.350 where: short stacking energy: -52.097 Base-Backbone interact. energy: 0.608 local terms energy: -71.962456 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.285714 Total energy: -156.184968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.184968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.476070 (E_RNA) where: Base-Base interactions energy: -92.756 where: short stacking energy: -42.614 Base-Backbone interact. energy: -1.084 local terms energy: -67.966661 where: bonds (distance) C4'-P energy: -15.111 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -5.978 tors. eta vs tors. theta energy: -10.870 Dist. restrs. and SS energy: 5.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -176.375441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.375441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.181704 (E_RNA) where: Base-Base interactions energy: -122.321 where: short stacking energy: -38.763 Base-Backbone interact. energy: 0.003 local terms energy: -56.007080 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -10.812 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -7.234 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.144 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -230.085895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.085895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.137330 (E_RNA) where: Base-Base interactions energy: -155.954 where: short stacking energy: -65.477 Base-Backbone interact. energy: 0.465 local terms energy: -74.648042 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -9.383 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.964286 Total energy: -221.304854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.304854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.517703 (E_RNA) where: Base-Base interactions energy: -147.808 where: short stacking energy: -61.460 Base-Backbone interact. energy: -0.279 local terms energy: -73.514623 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -10.490 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.028571 Total energy: -216.987367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.987367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.201537 (E_RNA) where: Base-Base interactions energy: -136.496 where: short stacking energy: -54.735 Base-Backbone interact. energy: -0.222 local terms energy: -80.483959 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -8.688 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.092857 Total energy: -217.101369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.101369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.462436 (E_RNA) where: Base-Base interactions energy: -139.402 where: short stacking energy: -59.138 Base-Backbone interact. energy: -0.334 local terms energy: -77.726971 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.157143 Total energy: -172.242208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.242208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.221170 (E_RNA) where: Base-Base interactions energy: -113.800 where: short stacking energy: -45.963 Base-Backbone interact. energy: 0.143 local terms energy: -59.795254 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -13.085 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -8.919 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.221429 Total energy: -210.654058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.654058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.123030 (E_RNA) where: Base-Base interactions energy: -146.517 where: short stacking energy: -61.054 Base-Backbone interact. energy: 1.604 local terms energy: -69.175087 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -11.724 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -16.088 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.965 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 483 Temperature: 1.285714 Total energy: -163.144528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.144528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.564120 (E_RNA) where: Base-Base interactions energy: -114.319 where: short stacking energy: -42.369 Base-Backbone interact. energy: -0.201 local terms energy: -49.044275 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -11.221 flat angles C4'-P-C4' energy: -9.798 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -5.781 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -171.056688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.056688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.960461 (E_RNA) where: Base-Base interactions energy: -110.949 where: short stacking energy: -42.150 Base-Backbone interact. energy: -1.429 local terms energy: -60.853475 where: bonds (distance) C4'-P energy: -10.621 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -5.864 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -228.102526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.102526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.470615 (E_RNA) where: Base-Base interactions energy: -147.236 where: short stacking energy: -57.970 Base-Backbone interact. energy: -0.623 local terms energy: -81.013582 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -16.214 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -15.922 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.964286 Total energy: -203.701567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.701567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.017548 (E_RNA) where: Base-Base interactions energy: -131.384 where: short stacking energy: -47.903 Base-Backbone interact. energy: -0.140 local terms energy: -72.493119 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -10.386 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.028571 Total energy: -222.868878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.868878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.193669 (E_RNA) where: Base-Base interactions energy: -144.850 where: short stacking energy: -58.616 Base-Backbone interact. energy: -0.333 local terms energy: -78.010613 where: bonds (distance) C4'-P energy: -12.218 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.092857 Total energy: -211.006650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.006650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.212992 (E_RNA) where: Base-Base interactions energy: -141.488 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.345 local terms energy: -69.706967 where: bonds (distance) C4'-P energy: -7.875 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -13.217 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.157143 Total energy: -207.512672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.512672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.934402 (E_RNA) where: Base-Base interactions energy: -144.606 where: short stacking energy: -53.783 Base-Backbone interact. energy: -0.481 local terms energy: -63.649575 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -9.767 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -17.464 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.221429 Total energy: -165.579414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.579414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.406494 (E_RNA) where: Base-Base interactions energy: -110.606 where: short stacking energy: -48.531 Base-Backbone interact. energy: 2.463 local terms energy: -61.695384 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -14.076 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -6.317 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.432 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 484 Temperature: 1.285714 Total energy: -181.782630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.782630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.096380 (E_RNA) where: Base-Base interactions energy: -122.286 where: short stacking energy: -46.526 Base-Backbone interact. energy: -2.019 local terms energy: -60.990063 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -12.040 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.198 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -156.098760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.098760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.012373 (E_RNA) where: Base-Base interactions energy: -100.811 where: short stacking energy: -32.663 Base-Backbone interact. energy: -0.302 local terms energy: -55.899721 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -6.967 flat angles P-C4'-P energy: -9.328 tors. eta vs tors. theta energy: -7.256 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -232.365174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.365174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.546818 (E_RNA) where: Base-Base interactions energy: -153.241 where: short stacking energy: -68.680 Base-Backbone interact. energy: -1.000 local terms energy: -78.305496 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -15.568 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: 5 ===================================== Write number: 485 Temperature: 0.964286 Total energy: -223.736355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.736355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.349852 (E_RNA) where: Base-Base interactions energy: -139.538 where: short stacking energy: -56.997 Base-Backbone interact. energy: -0.342 local terms energy: -84.469201 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -17.283 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.028571 Total energy: -200.550561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.550561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.925245 (E_RNA) where: Base-Base interactions energy: -132.311 where: short stacking energy: -55.569 Base-Backbone interact. energy: -0.249 local terms energy: -68.365196 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -11.060 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: 4 ===================================== Write number: 485 Temperature: 1.092857 Total energy: -203.014354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.014354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.283717 (E_RNA) where: Base-Base interactions energy: -144.110 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.083 local terms energy: -61.480904 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -4.722 tors. eta vs tors. theta energy: -13.596 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.390 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.157143 Total energy: -218.968939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.968939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.252964 (E_RNA) where: Base-Base interactions energy: -148.972 where: short stacking energy: -66.465 Base-Backbone interact. energy: -0.378 local terms energy: -69.902420 where: bonds (distance) C4'-P energy: -10.823 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -14.191 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 485 Temperature: 1.221429 Total energy: -185.714152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.714152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.051716 (E_RNA) where: Base-Base interactions energy: -125.660 where: short stacking energy: -44.479 Base-Backbone interact. energy: -0.949 local terms energy: -59.551378 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -4.626 tors. eta vs tors. theta energy: -11.829 Dist. restrs. and SS energy: 0.338 (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: 2 ===================================== Write number: 485 Temperature: 1.285714 Total energy: -151.893814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.893814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.965106 (E_RNA) where: Base-Base interactions energy: -85.532 where: short stacking energy: -35.582 Base-Backbone interact. energy: -0.096 local terms energy: -67.842223 where: bonds (distance) C4'-P energy: -9.857 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -7.336 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -122.624767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.624767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.775593 (E_RNA) where: Base-Base interactions energy: -79.206 where: short stacking energy: -31.736 Base-Backbone interact. energy: -0.266 local terms energy: -49.303768 where: bonds (distance) C4'-P energy: -7.191 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -4.479 Dist. restrs. and SS energy: 6.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -232.851520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.851520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.887648 (E_RNA) where: Base-Base interactions energy: -154.999 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.037 local terms energy: -77.851571 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 486 Temperature: 0.964286 Total energy: -228.246602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.246602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.387038 (E_RNA) where: Base-Base interactions energy: -155.925 where: short stacking energy: -67.964 Base-Backbone interact. energy: -0.607 local terms energy: -71.854721 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -15.739 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 486 Temperature: 1.028571 Total energy: -214.190684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.190684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.462348 (E_RNA) where: Base-Base interactions energy: -139.418 where: short stacking energy: -58.477 Base-Backbone interact. energy: -0.199 local terms energy: -75.251344 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -13.980 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -15.834 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.092857 Total energy: -188.054413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.054413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.478416 (E_RNA) where: Base-Base interactions energy: -130.140 where: short stacking energy: -52.703 Base-Backbone interact. energy: -0.094 local terms energy: -58.244017 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -10.458 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -10.753 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.157143 Total energy: -191.970050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.970050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.422182 (E_RNA) where: Base-Base interactions energy: -134.604 where: short stacking energy: -49.451 Base-Backbone interact. energy: -1.030 local terms energy: -56.826945 where: bonds (distance) C4'-P energy: -8.787 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 486 Temperature: 1.221429 Total energy: -193.461095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.461095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.736898 (E_RNA) where: Base-Base interactions energy: -133.580 where: short stacking energy: -57.190 Base-Backbone interact. energy: 0.267 local terms energy: -60.424012 where: bonds (distance) C4'-P energy: -7.835 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -5.676 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 486 Temperature: 1.285714 Total energy: -153.409612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.409612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.874437 (E_RNA) where: Base-Base interactions energy: -97.888 where: short stacking energy: -36.776 Base-Backbone interact. energy: -0.228 local terms energy: -58.802947 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -10.725 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -11.369 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.044 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -141.218859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.218859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.385300 (E_RNA) where: Base-Base interactions energy: -92.566 where: short stacking energy: -36.838 Base-Backbone interact. energy: -0.212 local terms energy: -52.607371 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -6.130 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -230.875743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.875743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.901221 (E_RNA) where: Base-Base interactions energy: -149.789 where: short stacking energy: -67.722 Base-Backbone interact. energy: -0.145 local terms energy: -83.395205 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -17.105 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.429 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 487 Temperature: 0.964286 Total energy: -230.665095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.665095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.751601 (E_RNA) where: Base-Base interactions energy: -157.434 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.367 local terms energy: -73.601033 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 487 Temperature: 1.028571 Total energy: -218.312844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.312844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.405401 (E_RNA) where: Base-Base interactions energy: -152.085 where: short stacking energy: -62.708 Base-Backbone interact. energy: 0.504 local terms energy: -66.824243 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -13.993 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.092857 Total energy: -192.485205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.485205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.030007 (E_RNA) where: Base-Base interactions energy: -132.132 where: short stacking energy: -45.115 Base-Backbone interact. energy: -1.101 local terms energy: -60.592747 where: bonds (distance) C4'-P energy: -11.944 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -8.123 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.157143 Total energy: -197.717355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.717355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.840204 (E_RNA) where: Base-Base interactions energy: -131.637 where: short stacking energy: -48.984 Base-Backbone interact. energy: -0.328 local terms energy: -66.874595 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -11.564 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.221429 Total energy: -161.119791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.119791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.759244 (E_RNA) where: Base-Base interactions energy: -99.119 where: short stacking energy: -41.763 Base-Backbone interact. energy: -0.247 local terms energy: -64.760635 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 487 Temperature: 1.285714 Total energy: -179.307698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.307698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.425433 (E_RNA) where: Base-Base interactions energy: -121.293 where: short stacking energy: -54.253 Base-Backbone interact. energy: -0.222 local terms energy: -59.736280 where: bonds (distance) C4'-P energy: -7.451 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -11.575 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -151.754272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.754272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.573488 (E_RNA) where: Base-Base interactions energy: -98.751 where: short stacking energy: -37.664 Base-Backbone interact. energy: -0.441 local terms energy: -55.397525 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -12.036 flat angles C4'-P-C4' energy: -12.758 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -6.932 Dist. restrs. and SS energy: 2.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -236.998782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.998782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.079867 (E_RNA) where: Base-Base interactions energy: -155.593 where: short stacking energy: -69.348 Base-Backbone interact. energy: -0.069 local terms energy: -81.935340 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.114 tors. eta vs tors. theta energy: -21.008 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.964286 Total energy: -233.224801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.224801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.879964 (E_RNA) where: Base-Base interactions energy: -151.632 where: short stacking energy: -62.374 Base-Backbone interact. energy: -0.764 local terms energy: -82.831182 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -19.333 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -15.188 Dist. restrs. and SS energy: 0.655 (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: 3 ===================================== Write number: 488 Temperature: 1.028571 Total energy: -217.637660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.637660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.854554 (E_RNA) where: Base-Base interactions energy: -141.360 where: short stacking energy: -42.221 Base-Backbone interact. energy: 0.197 local terms energy: -76.691924 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -14.385 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -10.564 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: 8 ===================================== Write number: 488 Temperature: 1.092857 Total energy: -208.573243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.573243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.162897 (E_RNA) where: Base-Base interactions energy: -141.215 where: short stacking energy: -66.702 Base-Backbone interact. energy: -0.340 local terms energy: -69.488913 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -17.152 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.157143 Total energy: -197.140792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.140792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.759525 (E_RNA) where: Base-Base interactions energy: -134.715 where: short stacking energy: -57.279 Base-Backbone interact. energy: -0.262 local terms energy: -63.154859 where: bonds (distance) C4'-P energy: -12.812 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -13.319 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 488 Temperature: 1.221429 Total energy: -177.669460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.669460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.815453 (E_RNA) where: Base-Base interactions energy: -114.064 where: short stacking energy: -45.499 Base-Backbone interact. energy: -0.943 local terms energy: -65.808382 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -12.326 Dist. restrs. and SS energy: 3.146 (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: 488 Temperature: 1.285714 Total energy: -157.649242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.649242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.085737 (E_RNA) where: Base-Base interactions energy: -109.644 where: short stacking energy: -41.687 Base-Backbone interact. energy: -0.648 local terms energy: -50.793159 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -10.006 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -3.692 Dist. restrs. and SS energy: 3.436 (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: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -171.333522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.333522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.985481 (E_RNA) where: Base-Base interactions energy: -109.937 where: short stacking energy: -36.943 Base-Backbone interact. energy: -0.104 local terms energy: -62.090515 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -6.662 tors. eta vs tors. theta energy: -11.057 Dist. restrs. and SS energy: 0.652 (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: 5 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -243.469222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.469222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.644545 (E_RNA) where: Base-Base interactions energy: -156.121 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.003 local terms energy: -88.041832 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 489 Temperature: 0.964286 Total energy: -219.088112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.088112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.184792 (E_RNA) where: Base-Base interactions energy: -152.043 where: short stacking energy: -56.524 Base-Backbone interact. energy: -0.563 local terms energy: -67.794487 where: bonds (distance) C4'-P energy: -11.221 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -16.358 Dist. restrs. and SS energy: 0.097 (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: 4 ===================================== Write number: 489 Temperature: 1.028571 Total energy: -214.165833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.165833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.235409 (E_RNA) where: Base-Base interactions energy: -143.061 where: short stacking energy: -56.644 Base-Backbone interact. energy: -0.334 local terms energy: -73.397443 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 489 Temperature: 1.092857 Total energy: -192.295350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.295350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.451058 (E_RNA) where: Base-Base interactions energy: -134.338 where: short stacking energy: -51.733 Base-Backbone interact. energy: -0.215 local terms energy: -57.898173 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -13.092 flat angles C4'-P-C4' energy: -13.213 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 489 Temperature: 1.157143 Total energy: -208.555357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.555357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.262324 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -56.540 Base-Backbone interact. energy: -0.182 local terms energy: -68.209831 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -12.617 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -16.856 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 489 Temperature: 1.221429 Total energy: -173.990067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.990067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.136562 (E_RNA) where: Base-Base interactions energy: -124.436 where: short stacking energy: -49.255 Base-Backbone interact. energy: -0.691 local terms energy: -54.009528 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -12.393 flat angles P-C4'-P energy: 0.098 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 5.146 (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: 489 Temperature: 1.285714 Total energy: -152.344050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.344050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.981375 (E_RNA) where: Base-Base interactions energy: -102.330 where: short stacking energy: -32.307 Base-Backbone interact. energy: -0.330 local terms energy: -52.258001 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -12.697 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -184.169575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.169575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.371483 (E_RNA) where: Base-Base interactions energy: -126.876 where: short stacking energy: -42.779 Base-Backbone interact. energy: -0.141 local terms energy: -57.408321 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -9.137 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -11.720 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -228.286504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.286504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.509607 (E_RNA) where: Base-Base interactions energy: -146.895 where: short stacking energy: -52.341 Base-Backbone interact. energy: 1.237 local terms energy: -82.851752 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -18.823 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.964286 Total energy: -230.214829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.214829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.302529 (E_RNA) where: Base-Base interactions energy: -147.315 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.001 local terms energy: -83.841008 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 490 Temperature: 1.028571 Total energy: -202.251629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.251629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.643616 (E_RNA) where: Base-Base interactions energy: -128.069 where: short stacking energy: -46.815 Base-Backbone interact. energy: 0.381 local terms energy: -75.141879 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.092857 Total energy: -200.450846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.450846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.917197 (E_RNA) where: Base-Base interactions energy: -134.670 where: short stacking energy: -52.642 Base-Backbone interact. energy: -0.461 local terms energy: -66.178927 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -13.665 flat angles C4'-P-C4' energy: -12.466 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.157143 Total energy: -183.992653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.992653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.400929 (E_RNA) where: Base-Base interactions energy: -120.079 where: short stacking energy: -45.317 Base-Backbone interact. energy: -0.554 local terms energy: -64.767351 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -13.276 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -10.037 Dist. restrs. and SS energy: 1.408 (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: 8 ===================================== Write number: 490 Temperature: 1.221429 Total energy: -201.354061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.354061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.400935 (E_RNA) where: Base-Base interactions energy: -140.599 where: short stacking energy: -55.083 Base-Backbone interact. energy: -0.636 local terms energy: -60.165181 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -10.836 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -7.431 tors. eta vs tors. theta energy: -13.396 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 490 Temperature: 1.285714 Total energy: -189.505098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.505098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.228078 (E_RNA) where: Base-Base interactions energy: -127.770 where: short stacking energy: -52.461 Base-Backbone interact. energy: -0.239 local terms energy: -63.099781 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -12.525 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -11.110 Dist. restrs. and SS energy: 0.723 (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: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -155.592821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.592821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.008128 (E_RNA) where: Base-Base interactions energy: -101.130 where: short stacking energy: -40.654 Base-Backbone interact. energy: -0.269 local terms energy: -58.609661 where: bonds (distance) C4'-P energy: -17.786 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -1.324 Dist. restrs. and SS energy: 4.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -229.515446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.515446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.656483 (E_RNA) where: Base-Base interactions energy: -146.100 where: short stacking energy: -51.700 Base-Backbone interact. energy: -0.919 local terms energy: -82.637498 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -14.833 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: 5 ===================================== Write number: 491 Temperature: 0.964286 Total energy: -235.892928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.892928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.910179 (E_RNA) where: Base-Base interactions energy: -152.043 where: short stacking energy: -65.960 Base-Backbone interact. energy: -0.020 local terms energy: -83.992669 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.028571 Total energy: -203.165504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.165504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.679628 (E_RNA) where: Base-Base interactions energy: -136.267 where: short stacking energy: -53.153 Base-Backbone interact. energy: -0.366 local terms energy: -68.280261 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.092857 Total energy: -207.696676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.696676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.555567 (E_RNA) where: Base-Base interactions energy: -131.816 where: short stacking energy: -52.042 Base-Backbone interact. energy: -0.146 local terms energy: -76.594114 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -13.543 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.157143 Total energy: -170.175778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.175778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.059103 (E_RNA) where: Base-Base interactions energy: -112.222 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.296 local terms energy: -61.540731 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -8.292 Dist. restrs. and SS energy: 3.883 (S_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: 491 Temperature: 1.221429 Total energy: -190.000674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.000674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.544276 (E_RNA) where: Base-Base interactions energy: -121.108 where: short stacking energy: -45.228 Base-Backbone interact. energy: -0.192 local terms energy: -69.998798 where: bonds (distance) C4'-P energy: -15.626 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 491 Temperature: 1.285714 Total energy: -184.331353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.331353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.196741 (E_RNA) where: Base-Base interactions energy: -122.606 where: short stacking energy: -43.441 Base-Backbone interact. energy: -0.164 local terms energy: -64.194108 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -7.887 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -13.023 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -140.058274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.058274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.122698 (E_RNA) where: Base-Base interactions energy: -91.664 where: short stacking energy: -40.263 Base-Backbone interact. energy: 0.875 local terms energy: -54.142682 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -4.466 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.810 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -233.431990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.431990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.882774 (E_RNA) where: Base-Base interactions energy: -153.656 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.043 local terms energy: -80.184230 where: bonds (distance) C4'-P energy: -14.010 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 492 Temperature: 0.964286 Total energy: -220.048831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.048831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.657960 (E_RNA) where: Base-Base interactions energy: -143.933 where: short stacking energy: -53.336 Base-Backbone interact. energy: -0.822 local terms energy: -77.020444 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -14.732 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.028571 Total energy: -216.178878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.178878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.340477 (E_RNA) where: Base-Base interactions energy: -138.899 where: short stacking energy: -58.269 Base-Backbone interact. energy: -0.236 local terms energy: -77.418581 where: bonds (distance) C4'-P energy: -12.224 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -17.369 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.092857 Total energy: -194.401149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.401149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.524748 (E_RNA) where: Base-Base interactions energy: -130.816 where: short stacking energy: -51.697 Base-Backbone interact. energy: -0.171 local terms energy: -63.756157 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -12.099 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -10.372 Dist. restrs. and SS energy: 0.124 (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: 8 ===================================== Write number: 492 Temperature: 1.157143 Total energy: -197.307070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.307070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.072361 (E_RNA) where: Base-Base interactions energy: -129.550 where: short stacking energy: -50.053 Base-Backbone interact. energy: -0.420 local terms energy: -68.312105 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -11.769 Dist. restrs. and SS energy: 0.765 (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: 2 ===================================== Write number: 492 Temperature: 1.221429 Total energy: -161.360481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.360481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.107981 (E_RNA) where: Base-Base interactions energy: -102.739 where: short stacking energy: -38.113 Base-Backbone interact. energy: -0.423 local terms energy: -60.156193 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -10.397 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 492 Temperature: 1.285714 Total energy: -182.464500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.464500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.071976 (E_RNA) where: Base-Base interactions energy: -120.509 where: short stacking energy: -45.143 Base-Backbone interact. energy: -0.558 local terms energy: -62.005493 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -15.686 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -4.328 tors. eta vs tors. theta energy: -12.836 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -140.659919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.659919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.131716 (E_RNA) where: Base-Base interactions energy: -86.839 where: short stacking energy: -23.650 Base-Backbone interact. energy: -0.630 local terms energy: -54.662942 where: bonds (distance) C4'-P energy: -14.094 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -10.675 tors. eta vs tors. theta energy: -1.882 Dist. restrs. and SS energy: 1.472 (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: 5 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -233.115692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.115692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.388662 (E_RNA) where: Base-Base interactions energy: -146.386 where: short stacking energy: -68.418 Base-Backbone interact. energy: -0.001 local terms energy: -87.002111 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 493 Temperature: 0.964286 Total energy: -219.706277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.706277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.154154 (E_RNA) where: Base-Base interactions energy: -141.961 where: short stacking energy: -63.052 Base-Backbone interact. energy: -0.072 local terms energy: -78.121468 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -16.074 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 493 Temperature: 1.028571 Total energy: -197.951202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.951202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.248392 (E_RNA) where: Base-Base interactions energy: -126.180 where: short stacking energy: -50.070 Base-Backbone interact. energy: -0.922 local terms energy: -71.146313 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -12.882 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.092857 Total energy: -200.296855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.296855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.479088 (E_RNA) where: Base-Base interactions energy: -127.751 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.170 local terms energy: -72.793799 where: bonds (distance) C4'-P energy: -15.428 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -14.060 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -15.084 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.157143 Total energy: -193.508370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.508370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.563628 (E_RNA) where: Base-Base interactions energy: -127.849 where: short stacking energy: -52.951 Base-Backbone interact. energy: -0.159 local terms energy: -68.200118 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 493 Temperature: 1.221429 Total energy: -174.552852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.552852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.598590 (E_RNA) where: Base-Base interactions energy: -115.817 where: short stacking energy: -39.533 Base-Backbone interact. energy: -1.149 local terms energy: -58.632069 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -17.701 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -3.150 tors. eta vs tors. theta energy: -9.028 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: 7, replica: 2 ===================================== Write number: 493 Temperature: 1.285714 Total energy: -157.841730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.841730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.289750 (E_RNA) where: Base-Base interactions energy: -105.553 where: short stacking energy: -33.806 Base-Backbone interact. energy: -0.506 local terms energy: -53.837891 where: bonds (distance) C4'-P energy: -12.299 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -10.328 flat angles P-C4'-P energy: -5.169 tors. eta vs tors. theta energy: -7.929 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -147.280355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.280355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.779190 (E_RNA) where: Base-Base interactions energy: -105.072 where: short stacking energy: -34.258 Base-Backbone interact. energy: 0.216 local terms energy: -44.923218 where: bonds (distance) C4'-P energy: -12.578 bonds (distance) P-C4' energy: -11.123 flat angles C4'-P-C4' energy: -12.122 flat angles P-C4'-P energy: -1.829 tors. eta vs tors. theta energy: -7.270 Dist. restrs. and SS energy: 2.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -228.108288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.108288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.595996 (E_RNA) where: Base-Base interactions energy: -153.836 where: short stacking energy: -66.377 Base-Backbone interact. energy: 0.258 local terms energy: -75.626786 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 494 Temperature: 0.964286 Total energy: -219.673217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.673217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.763772 (E_RNA) where: Base-Base interactions energy: -139.856 where: short stacking energy: -61.239 Base-Backbone interact. energy: -0.002 local terms energy: -80.905811 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -15.943 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -17.990 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: 3, replica: 3 ===================================== Write number: 494 Temperature: 1.028571 Total energy: -208.675131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.675131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.843582 (E_RNA) where: Base-Base interactions energy: -129.041 where: short stacking energy: -52.553 Base-Backbone interact. energy: 1.179 local terms energy: -81.114372 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -18.027 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -16.176 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 494 Temperature: 1.092857 Total energy: -198.955695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.955695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.619021 (E_RNA) where: Base-Base interactions energy: -135.795 where: short stacking energy: -53.381 Base-Backbone interact. energy: -0.395 local terms energy: -63.429019 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -13.096 flat angles P-C4'-P energy: -0.552 tors. eta vs tors. theta energy: -14.032 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.157143 Total energy: -186.924164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.924164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.207680 (E_RNA) where: Base-Base interactions energy: -124.500 where: short stacking energy: -46.215 Base-Backbone interact. energy: -1.085 local terms energy: -65.931585 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -10.812 Dist. restrs. and SS energy: 3.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 494 Temperature: 1.221429 Total energy: -188.402932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.402932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.448084 (E_RNA) where: Base-Base interactions energy: -109.011 where: short stacking energy: -43.123 Base-Backbone interact. energy: -0.413 local terms energy: -80.023532 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.285714 Total energy: -151.969728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.969728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.428545 (E_RNA) where: Base-Base interactions energy: -109.088 where: short stacking energy: -37.132 Base-Backbone interact. energy: -0.305 local terms energy: -45.121493 where: bonds (distance) C4'-P energy: -10.153 bonds (distance) P-C4' energy: -9.682 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -6.113 tors. eta vs tors. theta energy: -7.023 Dist. restrs. and SS energy: 2.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -155.942478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.942478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.482190 (E_RNA) where: Base-Base interactions energy: -108.269 where: short stacking energy: -26.743 Base-Backbone interact. energy: -0.678 local terms energy: -50.768869 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -12.557 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.234 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -231.541169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.541169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.677215 (E_RNA) where: Base-Base interactions energy: -149.712 where: short stacking energy: -66.608 Base-Backbone interact. energy: -0.529 local terms energy: -81.567303 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -13.871 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -17.784 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 495 Temperature: 0.964286 Total energy: -224.579170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.579170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.677522 (E_RNA) where: Base-Base interactions energy: -144.864 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.004 local terms energy: -79.809695 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -17.946 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 495 Temperature: 1.028571 Total energy: -196.879191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.879191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.901520 (E_RNA) where: Base-Base interactions energy: -124.416 where: short stacking energy: -45.858 Base-Backbone interact. energy: -2.246 local terms energy: -70.849045 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -13.203 Dist. restrs. and SS energy: 0.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.092857 Total energy: -195.171608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.171608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.733843 (E_RNA) where: Base-Base interactions energy: -137.655 where: short stacking energy: -54.794 Base-Backbone interact. energy: 2.787 local terms energy: -65.026032 where: bonds (distance) C4'-P energy: -10.796 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.161 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.157143 Total energy: -212.480399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.480399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.653037 (E_RNA) where: Base-Base interactions energy: -141.644 where: short stacking energy: -59.283 Base-Backbone interact. energy: -0.882 local terms energy: -70.127623 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -9.457 tors. eta vs tors. theta energy: -13.294 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.221429 Total energy: -170.479198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.479198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.006224 (E_RNA) where: Base-Base interactions energy: -110.229 where: short stacking energy: -43.952 Base-Backbone interact. energy: -0.218 local terms energy: -61.558848 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -8.572 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: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.285714 Total energy: -189.330303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.330303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.561279 (E_RNA) where: Base-Base interactions energy: -125.281 where: short stacking energy: -43.937 Base-Backbone interact. energy: -0.280 local terms energy: -64.000221 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -154.075634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.075634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.247441 (E_RNA) where: Base-Base interactions energy: -103.806 where: short stacking energy: -33.562 Base-Backbone interact. energy: 0.871 local terms energy: -53.917172 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -10.526 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -9.529 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -230.566067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.566067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.328584 (E_RNA) where: Base-Base interactions energy: -147.875 where: short stacking energy: -63.354 Base-Backbone interact. energy: -0.001 local terms energy: -83.452724 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -19.720 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: 2, replica: 4 ===================================== Write number: 496 Temperature: 0.964286 Total energy: -235.474207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.474207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.869106 (E_RNA) where: Base-Base interactions energy: -154.944 where: short stacking energy: -65.976 Base-Backbone interact. energy: -0.419 local terms energy: -80.506335 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -18.097 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 496 Temperature: 1.028571 Total energy: -196.223914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.223914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.400260 (E_RNA) where: Base-Base interactions energy: -127.045 where: short stacking energy: -51.269 Base-Backbone interact. energy: 1.954 local terms energy: -74.260603 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.951 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.092857 Total energy: -184.931652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.931652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.748274 (E_RNA) where: Base-Base interactions energy: -124.865 where: short stacking energy: -38.854 Base-Backbone interact. energy: -0.624 local terms energy: -60.676333 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -7.844 tors. eta vs tors. theta energy: -8.710 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 496 Temperature: 1.157143 Total energy: -204.790851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.790851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.359713 (E_RNA) where: Base-Base interactions energy: -140.352 where: short stacking energy: -58.766 Base-Backbone interact. energy: -1.022 local terms energy: -64.011178 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -10.422 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -13.555 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 496 Temperature: 1.221429 Total energy: -171.673387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.673387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.979360 (E_RNA) where: Base-Base interactions energy: -121.969 where: short stacking energy: -52.717 Base-Backbone interact. energy: -0.256 local terms energy: -50.754284 where: bonds (distance) C4'-P energy: -8.648 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -11.955 flat angles P-C4'-P energy: -10.137 tors. eta vs tors. theta energy: -8.541 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 496 Temperature: 1.285714 Total energy: -175.920892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.920892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.173433 (E_RNA) where: Base-Base interactions energy: -119.959 where: short stacking energy: -44.165 Base-Backbone interact. energy: -0.143 local terms energy: -56.246531 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -11.426 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -12.900 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -114.102156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.102156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.691091 (E_RNA) where: Base-Base interactions energy: -77.681 where: short stacking energy: -24.408 Base-Backbone interact. energy: -0.530 local terms energy: -44.480886 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -7.892 flat angles P-C4'-P energy: -7.738 tors. eta vs tors. theta energy: -1.173 Dist. restrs. and SS energy: 8.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -237.250612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.250612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.889417 (E_RNA) where: Base-Base interactions energy: -153.363 where: short stacking energy: -72.019 Base-Backbone interact. energy: -0.008 local terms energy: -84.517643 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -19.816 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 497 Temperature: 0.964286 Total energy: -223.802580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.802580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.998646 (E_RNA) where: Base-Base interactions energy: -152.340 where: short stacking energy: -67.008 Base-Backbone interact. energy: -0.768 local terms energy: -70.890855 where: bonds (distance) C4'-P energy: -10.920 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.028571 Total energy: -206.686745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.686745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.447105 (E_RNA) where: Base-Base interactions energy: -135.465 where: short stacking energy: -55.810 Base-Backbone interact. energy: -0.420 local terms energy: -73.473986 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -9.028 tors. eta vs tors. theta energy: -15.494 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.912 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 497 Temperature: 1.092857 Total energy: -221.341532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.341532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.918348 (E_RNA) where: Base-Base interactions energy: -148.798 where: short stacking energy: -59.881 Base-Backbone interact. energy: -0.280 local terms energy: -72.840249 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -14.678 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.157143 Total energy: -186.378632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.378632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.310098 (E_RNA) where: Base-Base interactions energy: -129.571 where: short stacking energy: -41.857 Base-Backbone interact. energy: 3.483 local terms energy: -62.318191 where: bonds (distance) C4'-P energy: -9.851 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -10.528 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 497 Temperature: 1.221429 Total energy: -160.796129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.796129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.811424 (E_RNA) where: Base-Base interactions energy: -111.199 where: short stacking energy: -36.797 Base-Backbone interact. energy: -0.463 local terms energy: -51.149006 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -14.597 flat angles C4'-P-C4' energy: -9.852 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -7.564 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.285714 Total energy: -162.462987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.462987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.561970 (E_RNA) where: Base-Base interactions energy: -110.173 where: short stacking energy: -40.598 Base-Backbone interact. energy: -0.425 local terms energy: -52.963400 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -8.684 flat angles P-C4'-P energy: -5.337 tors. eta vs tors. theta energy: -9.011 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -139.957129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.957129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.614799 (E_RNA) where: Base-Base interactions energy: -99.760 where: short stacking energy: -40.505 Base-Backbone interact. energy: -1.282 local terms energy: -40.573014 where: bonds (distance) C4'-P energy: -1.272 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -234.579944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.579944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.826180 (E_RNA) where: Base-Base interactions energy: -154.046 where: short stacking energy: -65.286 Base-Backbone interact. energy: -0.559 local terms energy: -81.046852 where: bonds (distance) C4'-P energy: -13.539 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -18.060 Dist. restrs. and SS energy: 0.246 (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: 5 ===================================== Write number: 498 Temperature: 0.964286 Total energy: -239.929022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.929022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.161271 (E_RNA) where: Base-Base interactions energy: -167.737 where: short stacking energy: -76.823 Base-Backbone interact. energy: -0.001 local terms energy: -72.422593 where: bonds (distance) C4'-P energy: -14.950 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -5.995 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 498 Temperature: 1.028571 Total energy: -226.219650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.219650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.349550 (E_RNA) where: Base-Base interactions energy: -151.509 where: short stacking energy: -62.884 Base-Backbone interact. energy: -0.711 local terms energy: -74.129443 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -15.789 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -14.766 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.092857 Total energy: -209.901327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.901327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.758401 (E_RNA) where: Base-Base interactions energy: -137.131 where: short stacking energy: -56.505 Base-Backbone interact. energy: 0.764 local terms energy: -76.114689 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -16.143 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -10.451 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.157143 Total energy: -188.230724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.230724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.167767 (E_RNA) where: Base-Base interactions energy: -126.651 where: short stacking energy: -49.789 Base-Backbone interact. energy: -1.350 local terms energy: -61.166346 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -9.382 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.221429 Total energy: -145.628750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.628750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.564254 (E_RNA) where: Base-Base interactions energy: -82.920 where: short stacking energy: -47.172 Base-Backbone interact. energy: -1.013 local terms energy: -68.631585 where: bonds (distance) C4'-P energy: -12.450 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -11.516 Dist. restrs. and SS energy: 6.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 498 Temperature: 1.285714 Total energy: -130.549995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.549995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.231258 (E_RNA) where: Base-Base interactions energy: -80.665 where: short stacking energy: -22.559 Base-Backbone interact. energy: -0.802 local terms energy: -52.495261 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -6.767 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 2.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -148.472774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.472774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.704308 (E_RNA) where: Base-Base interactions energy: -95.085 where: short stacking energy: -28.017 Base-Backbone interact. energy: -0.633 local terms energy: -59.698050 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 5.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.711 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -239.777047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.777047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.995176 (E_RNA) where: Base-Base interactions energy: -157.604 where: short stacking energy: -68.577 Base-Backbone interact. energy: -0.683 local terms energy: -82.237638 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -16.323 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.964286 Total energy: -227.884265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.884265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.944595 (E_RNA) where: Base-Base interactions energy: -153.370 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.555 local terms energy: -74.598342 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -16.002 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.579 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 499 Temperature: 1.028571 Total energy: -236.067555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.067555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.067555 (E_RNA) where: Base-Base interactions energy: -162.235 where: short stacking energy: -72.967 Base-Backbone interact. energy: -0.011 local terms energy: -73.893421 where: bonds (distance) C4'-P energy: -16.776 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -22.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 499 Temperature: 1.092857 Total energy: -207.664511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.664511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.010899 (E_RNA) where: Base-Base interactions energy: -133.966 where: short stacking energy: -52.893 Base-Backbone interact. energy: 0.481 local terms energy: -76.968017 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -17.570 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 499 Temperature: 1.157143 Total energy: -187.806430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.806430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.472645 (E_RNA) where: Base-Base interactions energy: -125.253 where: short stacking energy: -40.301 Base-Backbone interact. energy: 0.200 local terms energy: -64.513744 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -13.572 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -12.122 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.093 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.221429 Total energy: -142.394577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.394577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.569674 (E_RNA) where: Base-Base interactions energy: -93.499 where: short stacking energy: -35.248 Base-Backbone interact. energy: -1.412 local terms energy: -51.284965 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -11.231 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: 1.239 Dist. restrs. and SS energy: 2.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.285714 Total energy: -152.072184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.072184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.841942 (E_RNA) where: Base-Base interactions energy: -89.745 where: short stacking energy: -30.151 Base-Backbone interact. energy: -0.615 local terms energy: -63.482057 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -8.669 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: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -182.940724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.940724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.521734 (E_RNA) where: Base-Base interactions energy: -124.601 where: short stacking energy: -48.173 Base-Backbone interact. energy: -0.275 local terms energy: -61.046852 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -11.436 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.401 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -245.188373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.188373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.215060 (E_RNA) where: Base-Base interactions energy: -156.993 where: short stacking energy: -70.642 Base-Backbone interact. energy: -0.553 local terms energy: -87.817230 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -20.178 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 500 Temperature: 0.964286 Total energy: -218.796913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.796913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.018135 (E_RNA) where: Base-Base interactions energy: -138.171 where: short stacking energy: -52.305 Base-Backbone interact. energy: -0.563 local terms energy: -81.333813 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.505 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 500 Temperature: 1.028571 Total energy: -233.345376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.345376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.498339 (E_RNA) where: Base-Base interactions energy: -154.000 where: short stacking energy: -67.709 Base-Backbone interact. energy: -0.000 local terms energy: -79.497502 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -23.593 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: 7 ===================================== Write number: 500 Temperature: 1.092857 Total energy: -207.513079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.513079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.522405 (E_RNA) where: Base-Base interactions energy: -140.368 where: short stacking energy: -59.511 Base-Backbone interact. energy: -0.152 local terms energy: -70.306831 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.304 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 500 Temperature: 1.157143 Total energy: -183.306384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.306384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.461796 (E_RNA) where: Base-Base interactions energy: -128.783 where: short stacking energy: -46.010 Base-Backbone interact. energy: -0.918 local terms energy: -53.831356 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -11.619 flat angles C4'-P-C4' energy: -14.910 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -8.356 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.221429 Total energy: -118.922125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.922125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.763468 (E_RNA) where: Base-Base interactions energy: -96.744 where: short stacking energy: -35.525 Base-Backbone interact. energy: -1.039 local terms energy: -32.250209 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -9.001 flat angles C4'-P-C4' energy: -7.806 flat angles P-C4'-P energy: -4.745 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 10.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 500 Temperature: 1.285714 Total energy: -197.982022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.982022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.856836 (E_RNA) where: Base-Base interactions energy: -129.831 where: short stacking energy: -53.215 Base-Backbone interact. energy: -0.246 local terms energy: -69.494107 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.875 (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: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -155.571207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.571207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.414207 (E_RNA) where: Base-Base interactions energy: -99.842 where: short stacking energy: -47.912 Base-Backbone interact. energy: 1.837 local terms energy: -61.409603 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -15.424 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -10.072 Dist. restrs. and SS energy: 3.843 (S_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: 501 Temperature: 0.900000 Total energy: -236.968308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.968308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.047855 (E_RNA) where: Base-Base interactions energy: -154.959 where: short stacking energy: -67.218 Base-Backbone interact. energy: -0.448 local terms energy: -81.910209 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -15.980 Dist. restrs. and SS energy: 0.080 (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: 5 ===================================== Write number: 501 Temperature: 0.964286 Total energy: -231.455051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.455051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.561832 (E_RNA) where: Base-Base interactions energy: -142.214 where: short stacking energy: -61.875 Base-Backbone interact. energy: -0.043 local terms energy: -89.504552 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -23.461 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 501 Temperature: 1.028571 Total energy: -220.763315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.763315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.778081 (E_RNA) where: Base-Base interactions energy: -142.953 where: short stacking energy: -58.449 Base-Backbone interact. energy: -0.216 local terms energy: -79.165876 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.940 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 501 Temperature: 1.092857 Total energy: -204.168790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.168790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.561996 (E_RNA) where: Base-Base interactions energy: -127.586 where: short stacking energy: -58.754 Base-Backbone interact. energy: -0.495 local terms energy: -77.992537 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -17.802 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 501 Temperature: 1.157143 Total energy: -188.436337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.436337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.850952 (E_RNA) where: Base-Base interactions energy: -121.986 where: short stacking energy: -48.083 Base-Backbone interact. energy: -0.118 local terms energy: -66.747194 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -15.349 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -9.506 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: 6, replica: 1 ===================================== Write number: 501 Temperature: 1.221429 Total energy: -186.921801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.921801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.931992 (E_RNA) where: Base-Base interactions energy: -124.149 where: short stacking energy: -41.383 Base-Backbone interact. energy: -0.353 local terms energy: -62.429668 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 501 Temperature: 1.285714 Total energy: -149.695446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.695446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.332388 (E_RNA) where: Base-Base interactions energy: -92.374 where: short stacking energy: -30.294 Base-Backbone interact. energy: -1.443 local terms energy: -57.515551 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -9.092 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -2.954 Dist. restrs. and SS energy: 1.637 (S_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: 501 Temperature: 1.350000 Total energy: -158.393090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.393090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.036419 (E_RNA) where: Base-Base interactions energy: -109.654 where: short stacking energy: -42.963 Base-Backbone interact. energy: -0.750 local terms energy: -51.945864 where: bonds (distance) C4'-P energy: -9.881 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -3.448 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.314 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 1685989 moves confirmed later: 1882681 all moves confirmed: 3568670 percent of confirmed moves: 4.460838 current total energy: -211.623501 recalc. total energy: -211.623501 replica 4 ended at temp. level: 2, temp: 0.964286 for this replica: moves confirmed at first: 1599300 moves confirmed later: 1757919 all moves confirmed: 3357219 percent of confirmed moves: 4.196524 current total energy: -199.109946 recalc. total energy: -199.109946 replica 8 ended at temp. level: 3, temp: 1.028571 for this replica: moves confirmed at first: 1641448 moves confirmed later: 1823448 all moves confirmed: 3464896 percent of confirmed moves: 4.331120 current total energy: -207.073907 recalc. total energy: -207.073907 replica 7 ended at temp. level: 4, temp: 1.092857 for this replica: moves confirmed at first: 1606664 moves confirmed later: 1792511 all moves confirmed: 3399175 percent of confirmed moves: 4.248969 current total energy: -176.383833 recalc. total energy: -176.383833 replica 3 ended at temp. level: 5, temp: 1.157143 for this replica: moves confirmed at first: 1691809 moves confirmed later: 1888449 all moves confirmed: 3580258 percent of confirmed moves: 4.475322 current total energy: -156.167336 recalc. total energy: -156.167336 replica 1 ended at temp. level: 6, temp: 1.221429 for this replica: moves confirmed at first: 1659971 moves confirmed later: 1838629 all moves confirmed: 3498600 percent of confirmed moves: 4.373250 current total energy: -129.064339 recalc. total energy: -129.064339 replica 6 ended at temp. level: 7, temp: 1.285714 for this replica: moves confirmed at first: 1862934 moves confirmed later: 2057716 all moves confirmed: 3920650 percent of confirmed moves: 4.900812 current total energy: -155.866429 recalc. total energy: -155.866429 replica 2 ended at temp. level: 8, temp: 1.350000 for this replica: moves confirmed at first: 1728540 moves confirmed later: 1907627 all moves confirmed: 3636167 percent of confirmed moves: 4.545209 current total energy: -132.271190 recalc. total energy: -132.271190 out arg RESULTS//1/Two-chained_RNA-e7c9425e_01 Time of doing 800000 iterations: 206.398 seconds